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_1258895814749880839609725
|
12588958147498808396097252852041868378476266729097208337460112897324271747270448632966782905568379812792043302315612165011607243474297163360402690827000160
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.207126
|
[
[
50.23894335,
-19.86018301,
25.04735348
],
[
-15.67383754,
3.50721867,
8.67902504
],
[
-37.98691312,
-26.38534576,
-6.77775135
],
[
27.20425229,
-15.43866286,
-17.12590512
],
[
-30.47685602,
-107.76160575,
50.7273012
],
[
7.84201913,
101.00187677,
-22.63776837
],
[
25.83031975,
-74.86772748,
5.38846206
],
[
19.25621787,
110.35523642,
-12.52422246
],
[
-20.87171949,
44.0940521,
41.9715542
],
[
5.80677944,
-8.43805053,
-6.11328168
],
[
11.15832191,
32.73000314,
21.81457306
],
[
-1.86458512,
-59.20510484,
-8.09549619
],
[
-51.44109477,
25.66201624,
-23.16166755
],
[
39.13828537,
25.64742876,
0.94076156
],
[
42.0774718,
-45.98842771,
-12.93915392
],
[
-45.07118059,
0.36384426,
-6.58780091
],
[
-28.29278338,
56.1057443,
-21.40185252
],
[
2.29238267,
-30.51202647,
16.78717071
],
[
14.4360539,
-43.1079893,
-8.22222778
],
[
-37.40723223,
7.60445176,
-37.00269035
],
[
-41.72953014,
-1.03016784,
23.40261404
],
[
22.66086322,
0.8096435,
-4.36296071
],
[
23.47662139,
26.10931945,
-16.02550824
],
[
19.3971938,
-1.3955441,
8.21946419
]
] |
[] | null | null | null | null | null | null | 122.9417
| 54.387629
| null |
CO_7291804875680843712403127
|
7291804875680843712403127709455506550458740464661957335884297431748114691759380436200924663651174862973851298935466763122627444290806692183882187332423959
|
2607650278260099808512466421501183833528770950726416497058151094658512309018145651053854941007607740000617953951502350240479595392399781876725092350907068
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.40621501,
6.94028002,
2.17364498
],
[
4.461528,
2.34339102,
2.35676798
],
[
1.50206502,
6.90905798,
2.40276799
],
[
1.45561702,
2.40986701,
2.36616898
],
[
2.99967199,
4.91256302,
4.63569003
],
[
3.01923302,
9.07072498,
4.61640998
],
[
5.91399901,
4.65380202,
4.48827902
],
[
5.93130199,
9.08856,
0.21205402
],
[
4.602202,
5.57976103,
0.78242799
],
[
4.33278399,
0.77180999,
0.93329002
],
[
1.41063102,
5.59438098,
0.89833701
],
[
1.39482302,
1.02809398,
0.95633299
],
[
4.583008,
8.17987,
3.84667902
],
[
4.291593,
3.73772698,
3.76438301
],
[
1.37575798,
8.55821401,
3.69438498
],
[
1.63399198,
3.91968601,
3.74660599
],
[
3.11839698,
5.93766302,
3.095547
],
[
2.94439498,
1.504505,
3.16944602
],
[
0.03740701,
6.25860701,
3.29801201
],
[
0.05783399,
1.59284802,
3.41339498
],
[
3.04375399,
7.74519201,
1.27712299
],
[
2.854055,
3.38184702,
1.44516502
],
[
0.01972498,
7.74963001,
1.48559999
],
[
5.76582001,
3.30727299,
1.33852602
]
] |
[
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_234"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1258958124955702339754414
|
12589581249557023397544146093128074717386780298343677487152928762396318376468836250793421556682306569911031685146592242428343283237584126480729751921017425
| 2025-04-16T15:42:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.158534
|
[
[
13.02129775,
-16.31862629,
36.35742566
],
[
28.66374994,
18.59753416,
-11.25133097
],
[
-22.32910418,
-31.16946471,
-3.59588316
],
[
-36.13123428,
50.25975054,
15.46091116
],
[
17.50192294,
33.87091587,
-7.36379181
],
[
-34.74509335,
-43.59125372,
-52.59455195
],
[
-22.91609622,
-33.8020161,
-30.91501512
],
[
-2.40750044,
5.29709684,
-13.41824167
],
[
-4.04075885,
13.58152903,
37.69174496
],
[
-40.77071111,
-35.68583396,
16.83650877
],
[
4.02438739,
-3.84835258,
52.96398624
],
[
38.63890119,
10.77548954,
29.19697528
],
[
18.74601744,
51.22415961,
15.8571835
],
[
20.05431013,
-28.50263133,
9.94688624
],
[
-10.24811329,
19.05743787,
-44.72323214
],
[
-24.20980171,
-11.65670552,
-5.89566788
],
[
-8.15481102,
-1.70929464,
-4.51143691
],
[
25.5910454,
-5.67374433,
-19.3219554
],
[
4.50522428,
7.20347811,
-21.87537799
],
[
26.12902811,
1.30294756,
9.22028917
],
[
36.3641983,
13.31622808,
-6.49384027
],
[
-27.28685789,
-12.52865819,
-1.57158571
]
] |
[] | null | null | null | null | null | null | 76.639453
| 40.646231
| null |
CO_5463110573924202907384971
|
546311057392420290738497141175242195709906070816215545023464931777503266936281328281863977161407620357485473498043300079990427762211153550236947264759755
|
7941553428572554113187647816043206805715192605130257948684906647626796715517790961775712013869416490094056578939779604212110907402946932871289892917607320
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79634199,
6.76903498,
1.12785399
],
[
3.75196698,
2.88544701,
1.21287701
],
[
-0.08372801,
6.545329,
1.03823597
],
[
-0.02019198,
2.65190601,
1.205809
],
[
5.66722222,
2.71846423,
3.56022183
],
[
-1.4071928,
-0.89524879,
3.83858383
],
[
1.96181623,
2.95976424,
3.69584583
],
[
1.64537522,
-0.81366977,
3.75627983
],
[
3.754072,
4.80244801,
0.68536698
],
[
4.125349,
1.07093198,
0.80143101
],
[
-0.18253599,
4.65928001,
0.58750401
],
[
7.09400199,
0.82805,
0.60723402
],
[
5.78404022,
4.6259692,
3.9696768
],
[
5.61045124,
0.8701452,
3.95431082
],
[
2.09263525,
4.86181424,
4.18808783
],
[
2.1324952,
1.00060724,
3.99530184
],
[
3.7825902,
2.96303525,
3.1922688
],
[
-0.02090578,
2.7786002,
3.22207381
],
[
5.62042899,
6.53446198,
2.02584101
],
[
5.651861,
2.89397,
1.57440101
],
[
1.66487402,
6.58127099,
1.82624498
],
[
1.90086702,
2.92694298,
1.58363298
]
] |
[
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_5586"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1259681299232934008069259
|
12596812992329340080692592612035523816577718654591892413585133593390960078417199581590778821397382334901865760465383166011882427016801087632103035176171914
| 2025-04-16T17:17:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,912.029763
|
[
[
-7.69548092,
-53.11737383,
17.67074428
],
[
7.69548092,
53.11737383,
-17.67074428
],
[
2.57969409,
-18.50363637,
-3.4477988
],
[
-2.57969409,
18.50363637,
3.4477988
],
[
-7.69548092,
-53.11737383,
-17.67074428
],
[
7.69548092,
53.11737383,
17.67074428
],
[
-2.57969409,
18.50363637,
-3.4477988
],
[
2.57969409,
-18.50363637,
3.4477988
],
[
49.54515913,
55.59947592,
-18.15554098
],
[
-49.54515913,
-55.59947592,
18.15554098
],
[
-16.8968941,
-3.85703519,
31.32226453
],
[
16.8968941,
3.85703519,
-31.32226453
],
[
-49.54515913,
-55.59947592,
-18.15554098
],
[
49.54515913,
55.59947592,
18.15554098
],
[
16.8968941,
3.85703519,
31.32226453
],
[
-16.8968941,
-3.85703519,
-31.32226453
],
[
14.95756719,
53.98901167,
54.6612891
],
[
-14.95756719,
-53.98901167,
-54.6612891
],
[
17.24447874,
49.99186097,
29.86529264
],
[
-17.24447874,
-49.99186097,
-29.86529264
],
[
14.95756719,
53.98901167,
-54.6612891
],
[
-14.95756719,
-53.98901167,
54.6612891
],
[
-17.24447874,
-49.99186097,
29.86529264
],
[
17.24447874,
49.99186097,
-29.86529264
]
] |
[] | null | null | null | null | null | null | 78.271315
| 54.493122
| null |
CO_7565749296022561791873311
|
7565749296022561791873311864463062748505525393213639870182470650473214772807168139343955574140818084362605485659839889910228402510700368016994529276768256
|
10624621538214583000161213905917237993266955650503586971543991669858279419533545989627448890785469864765216206137210504088732552354964981923451697500705030
|
[
[
6.51590654,
0,
0
],
[
2.03472054,
6.62968169,
0
],
[
0,
0,
11.79847223
]
] |
[
[
3.5674762,
3.92874327,
4.37714905
],
[
4.98315077,
2.70093858,
7.42132325
],
[
6.44849617,
2.70094086,
1.52203996
],
[
2.1021309,
3.92874124,
10.27643247
],
[
2.55011608,
0.61390253,
1.52208727
],
[
6.00051092,
6.01577951,
10.27638517
],
[
1.08477065,
0.61390005,
7.42127595
],
[
7.46585635,
6.01578199,
4.37719635
],
[
2.77878522,
2.33442367,
6.02067008
],
[
5.77184176,
4.29525824,
5.77780223
],
[
1.9121337,
2.33445042,
0.12147191
],
[
6.63849336,
4.29523154,
11.67700006
],
[
4.75448161,
0.9804173,
0.12143363
],
[
3.79614537,
5.64926461,
11.67703834
],
[
5.62113321,
0.98039061,
6.02070835
],
[
2.92949372,
5.64929137,
5.77776395
],
[
1.47437033,
4.03254828,
3.1870617
],
[
7.07625665,
2.59713363,
8.6114106
],
[
4.29177333,
2.59707181,
2.71221197
],
[
4.25885365,
4.03261009,
9.08626013
],
[
0.45701012,
0.71770735,
2.71217429
],
[
8.09361679,
5.91197456,
9.08629782
],
[
3.2414935,
0.71776916,
8.61144822
],
[
5.30913348,
5.91191275,
3.18702401
]
] |
[
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_3559"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1259873918268769182978977
|
12598739182687691829789778151212455197332382288624596566295483744070450678146739578091669576195765603959450033369134954872061843674163756445420651425030311
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.763737
|
[
[
2.22017372,
-31.46934126,
-3.7745904
],
[
-10.83319537,
41.63170766,
-63.38745542
],
[
-23.21456676,
20.09976539,
-38.46660251
],
[
29.26416782,
73.56319866,
61.87249089
],
[
12.46036686,
34.50856137,
-47.56386138
],
[
46.82780536,
-5.86915174,
48.23194798
],
[
-29.027524,
-4.95284941,
-46.6737881
],
[
-17.28479159,
-18.91283793,
0.28198016
],
[
17.12187512,
-20.83493269,
23.12586036
],
[
-14.12203042,
-12.76108316,
-8.90243188
],
[
-8.78182231,
17.4163366,
-8.72161168
],
[
10.19564076,
-19.48709668,
-13.43943335
],
[
-20.68710738,
4.0808268,
-9.38529085
],
[
21.23910367,
8.59293529,
22.84911349
],
[
-42.48591742,
33.00493093,
35.90204856
],
[
-30.41143332,
-24.70630338,
-4.8100612
],
[
6.21872336,
-61.66892578,
-42.13542225
],
[
14.59892847,
-6.53701467,
25.06099645
],
[
9.1143928,
-38.02474239,
16.36501218
],
[
-0.8496973,
-38.4846461,
38.72029643
],
[
-16.9004343,
11.26775848,
14.16437216
],
[
45.33735611,
39.54289718,
0.68641701
]
] |
[] | null | null | null | null | null | null | 100.479554
| 46.195544
| null |
CO_1264162713767753330066614
|
1264162713767753330066614504191056274628089729967004954853451567706100061393173039609945479474169805034453436518452835793632544639148590199979303634324726
|
2192397191143956748513356418378447664938788903156523534316089964835934511406404207648346567929911858406663933059708359782935792169693890989789591726787940
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.107452,
3.47511901,
3.29975899
],
[
3.54195299,
2.08064001,
5.84978203
],
[
4.53532002,
2.31901002,
1.27290502
],
[
0.465631,
2.98021499,
7.969835
],
[
1.91925,
0.41468901,
1.36414799
],
[
2.865034,
5.20535299,
7.985738
],
[
0.69499103,
0.17622603,
6.09601503
],
[
4.70823001,
5.001569,
3.38907601
],
[
3.630693,
3.515305,
4.48153
],
[
1.01159201,
2.033869,
0.17382102
],
[
4.19956701,
3.502156,
8.994897
],
[
3.38904098,
0.91089402,
0.13423899
],
[
1.66202901,
4.675125,
9.24370202
],
[
4.20578802,
0.69917502,
4.77752001
],
[
1.252587,
4.79174101,
4.31736901
],
[
0.44952702,
3.70240202,
2.280773
],
[
4.80616702,
1.64362898,
7.16114199
],
[
2.767653,
2.03715498,
2.17852902
],
[
1.56184803,
4.18563001,
6.77919302
],
[
0.21658902,
0.91819,
2.15849199
],
[
2.242911,
1.09617998,
6.785516
],
[
2.980977,
4.64666902,
2.26099701
]
] |
[
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_2072"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1259937784511510754403434
|
12599377845115107544034346394856587106009052066677055460579066425530872393177167703124842350829179990952919061928390665028237598223436727855880242835357184
| 2025-04-16T21:35:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.683554
|
[
[
-7.73545799,
7.65385975,
2.5057847
],
[
1.84675133,
-0.1605167,
7.97790899
],
[
9.23247688,
5.99826215,
0.54281735
],
[
-2.80396135,
-6.51114208,
2.17738409
],
[
2.94591009,
-1.21684393,
-1.82381757
],
[
-1.05161857,
-7.01114885,
-3.27186903
],
[
-3.05377249,
-1.35326522,
-1.90277113
],
[
1.11285045,
-2.37603782,
-7.306646
],
[
6.33045494,
-6.64203647,
-0.36769222
],
[
5.2597503,
4.95191878,
6.442823
],
[
-2.10413947,
-0.45822477,
-1.63183825
],
[
1.07374088,
-5.43914327,
-8.71593783
],
[
-0.23525168,
10.63195982,
13.59405225
],
[
-3.05407318,
6.81519558,
10.18064755
],
[
-2.35702876,
1.26402711,
-0.10412627
],
[
5.30689865,
-1.79564317,
-7.50570545
],
[
-12.25975418,
-10.01272174,
0.9292457
],
[
-1.20828731,
8.48135772,
-10.02411161
],
[
12.19043454,
11.20987088,
-10.42046776
],
[
3.88716119,
1.55709646,
0.10448329
],
[
-12.17059989,
-2.76312387,
3.25234214
],
[
-5.34921943,
-4.62813566,
5.12060733
],
[
11.40864353,
-5.1441011,
2.28578527
],
[
-7.21191554,
-3.05145653,
-2.03889854
]
] |
[] | null | null | null | null | null | null | 19.566657
| 9.581183
| null |
CO_2169585618705797827270328
|
216958561870579782727032811746377105223043297874624823152455868759483830829480618580781396685640037468699687914851891685733636748464734703568670798177698
|
12905463856735001398423672206599060963540815139187615832037839576288502378638938857692922157140277956687455113927832211275917031280742280206786806731092733
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.454948,
6.94976298,
2.32000599
],
[
4.44428402,
2.32330398,
2.32752501
],
[
1.48104599,
6.98109901,
2.33183199
],
[
1.47378902,
2.34188397,
2.32093099
],
[
2.96654602,
4.654607,
0.00993202
],
[
2.97910202,
0.00439201,
4.64462698
],
[
0.00654899,
4.65056398,
0.00113598
],
[
5.93202702,
9.28748498,
0.02266302
],
[
4.41895098,
5.56543302,
0.884523
],
[
4.43490499,
0.898139,
0.86779402
],
[
1.49125901,
5.56419898,
0.909908
],
[
1.47551398,
0.91436399,
0.92654502
],
[
4.45656601,
8.37239802,
3.69800799
],
[
4.45886799,
3.72295701,
3.71016701
],
[
1.47464501,
8.37813499,
3.73466199
],
[
1.46539298,
3.73823499,
3.77367902
],
[
2.98084402,
6.10113799,
3.23183401
],
[
2.97979498,
1.40698002,
3.24384501
],
[
5.902629,
6.023964,
3.24005298
],
[
5.92825901,
1.41272403,
3.20932598
],
[
2.98539097,
7.87853002,
1.39760601
],
[
2.991333,
3.24318602,
1.40010003
],
[
5.90580099,
7.88618002,
1.40683502
],
[
0.03590801,
3.256302,
1.43596999
]
] |
[
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_24"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1259981444654943491275348
|
12599814446549434912753485229740283374232815429853904868194580470434726834057702767395999654715642833908480559157969346621066195651615212996837672477940310
| 2025-04-16T16:07:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,003.39599
|
[
[
-12.99564231,
13.51539257,
-88.06326871
],
[
-122.21817268,
396.95652865,
-414.53794367
],
[
235.6270624,
327.24399146,
96.5701001
],
[
23.79673831,
-183.05005744,
357.48743583
],
[
-673.34419231,
761.7465734,
795.60211811
],
[
-638.43649025,
-1393.023096,
-528.47138347
],
[
1308.68379908,
272.62646452,
-547.49381172
],
[
137.02610935,
-64.13972888,
3.27324728
],
[
-100.46388699,
35.86807433,
70.68058443
],
[
-65.38515266,
29.62642402,
-18.24005682
],
[
0.3844343,
45.2529034,
316.98637024
],
[
-34.50016584,
-29.05369727,
-6.3628969
],
[
-38.99264268,
72.28388447,
-174.74728097
],
[
-35.33365277,
-92.19838005,
-199.26012881
],
[
165.364222,
110.58677293,
23.67996963
],
[
48.12700292,
-296.92856181,
-23.19336773
],
[
-246.60326993,
-2.5507292,
27.56079927
],
[
-12.37721567,
-24.51079093,
49.49734628
],
[
11.22111381,
106.08266813,
15.38506405
],
[
101.15980512,
-70.14464448,
-5.72103962
],
[
-47.10290104,
65.30719258,
308.89215434
],
[
-3.63692365,
-81.49718439,
-59.52399752
]
] |
[] | null | null | null | null | null | null | 1,620.924582
| 383.766966
| null |
CO_3465409450561775047096779
|
3465409450561775047096779745038649454986829037729350159791021694554494934624040735801705665534791833084024277194011814579647919036243405700536352072497387
|
11800916687752645580486971282809175858706838970802600779847586580740030063500376036075136840491563281680573134246725188875460583517521102261257519805564549
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
4.59781401,
5.48743298,
0.46179198
],
[
5.17731125,
3.25178621,
2.78357881
],
[
1.14618797,
6.15099998,
0.42544703
],
[
0.42376699,
3.09479398,
0.92822701
],
[
-1.79992577,
2.92497322,
4.7046958
],
[
5.81065021,
1.69440825,
3.83483683
],
[
-0.41805177,
2.4245032,
3.97594781
],
[
0.22400322,
-0.88845579,
3.91396883
],
[
4.39602602,
4.73119101,
1.95100799
],
[
1.6291672,
-1.83855576,
4.77201884
],
[
1.86382101,
4.39853501,
0.73871101
],
[
1.07721602,
0.931388,
0.52159398
],
[
-0.68296076,
4.72957724,
3.64671183
],
[
4.82361299,
1.64901299,
2.38375798
],
[
1.13872922,
3.23043222,
4.09247683
],
[
0.45470222,
1.04469024,
4.44642883
],
[
4.08761623,
2.4833502,
3.9654908
],
[
0.348228,
2.08290098,
2.27808599
],
[
6.29476802,
6.09017598,
0.34974198
],
[
6.20024998,
3.93806301,
1.22865797
],
[
1.05218599,
6.26542398,
1.97192198
],
[
5.37347022,
-0.08192479,
4.81476583
]
] |
[
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_5652"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1260002257249350077246857
|
12600022572493500772468578707933060970820277708050613330127573199095988066753966121987434296577452694469116425455241785702651365380082239037083162232539412
| 2025-04-16T18:47:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,949.667154
|
[
[
-0.6554861,
-0.67151469,
1086.98359044
],
[
0.6554861,
0.67151469,
-1086.98359044
],
[
0.63305602,
0.6546118,
-791.98964688
],
[
-0.63305602,
-0.6546118,
791.98964688
],
[
-0.0383539,
0.00081144,
-9.60643779
],
[
0.0383539,
-0.00081144,
9.60643779
]
] |
[] | null | null | null | null | null | null | 1,086.983996
| 629.526893
| null |
CO_7916980620124216858188668
|
7916980620124216858188668207626170856841983699520134871781303952977193106947337522011803906142128231512189027074613741335386382248432657211139206714012220
|
5061483775888103256119658993741554291063934008956906204127507708562748897404012922930063719155415381351691431348153727678742074341757258330732748672829449
|
[
[
4.62272645,
0,
0
],
[
-0.00000655,
2.4891607,
0
],
[
-2.31138889,
-1.24463636,
4.9870053
]
] |
[
[
-0.00019786,
1.8669563,
1.24675113
],
[
2.31152853,
-0.62243181,
3.74025378
],
[
0.00004907,
0.62228043,
0.81234236
],
[
2.3112815,
0.62224396,
4.17466265
],
[
-0.00001888,
-0.6222973,
3.30584501
],
[
2.31134935,
1.86682169,
1.68116
]
] |
[
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_6853"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7102093415417216487547548
|
710209341541721648754754846974345747907669135708273587572589380187532124552936332185099151121044767712940950345447970039213259423366256807249862512736446
| 2025-04-16T17:21:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.395763
|
[
[
0.00010504,
-0.0709077,
0.19697479
],
[
0.04292242,
-0.07609909,
-0.04970187
],
[
-0.00069253,
-0.70890314,
-0.00427464
],
[
-0.24909738,
0.36493571,
-0.44262285
],
[
-0.0004128,
-0.17060559,
-0.05823046
],
[
-0.04122226,
-0.07439212,
-0.05028256
],
[
0.0022248,
-0.16556115,
-0.08949009
],
[
0.24622195,
0.36250791,
-0.44330858
],
[
-0.13095724,
0.15835503,
-0.2551911
],
[
0.00368007,
0.15333153,
-0.58276639
],
[
-0.02291308,
-0.12984484,
0.4586724
],
[
0.00030096,
0.09444337,
-0.32469279
],
[
0.13279048,
0.15833408,
-0.25749999
],
[
0.00218997,
-0.0587902,
0.27086295
],
[
0.02306002,
-0.13081738,
0.45788899
],
[
-0.00050368,
-0.31071403,
-0.30975564
],
[
0.00002803,
-0.22377066,
-0.16616279
],
[
-0.15575226,
0.18466109,
0.16280463
],
[
-0.19932558,
-0.13328708,
0.5549071
],
[
0.00029388,
-0.16358125,
0.14730067
],
[
0.15316364,
0.18400339,
0.16423895
],
[
0.00004191,
0.21021177,
-0.16508549
],
[
0.19787712,
-0.13443459,
0.55652999
],
[
-0.18046346,
0.08033182,
-0.20575509
],
[
-0.00032871,
0.14153567,
-0.48077376
],
[
-0.17898017,
-0.00710816,
-0.3040954
],
[
0.00165826,
0.0893641,
-0.29148102
],
[
0.17884711,
0.07970922,
-0.20576216
],
[
0.00027293,
-0.29443346,
0.06845922
],
[
0.17734286,
-0.00526812,
-0.30467609
],
[
0.00077661,
0.06612231,
-0.01737202
],
[
-0.08437571,
-0.09721404,
0.01287316
],
[
-0.00123839,
0.1959462,
-0.00632474
],
[
-0.01490912,
-0.14218629,
0.24336748
],
[
-0.00080464,
0.20753226,
0.78815766
],
[
0.08522225,
-0.09649348,
0.01251642
],
[
-0.00118233,
0.08021998,
0.21076443
],
[
0.01578369,
-0.14230548,
0.243983
],
[
0.0909663,
-0.03115459,
-0.07052293
],
[
0.00077661,
0.32138334,
0.05957389
],
[
0.00351925,
0.17168997,
0.36220695
],
[
0.0017282,
-0.10236325,
-0.14984739
],
[
-0.08953907,
-0.03056002,
-0.07327945
],
[
0.00028681,
-0.02730663,
0.22176273
],
[
-0.00925623,
0.17186494,
0.36478169
],
[
-0.00009089,
0.05162599,
-0.24968515
]
] |
[] | null | null | null | null | null | null | 0.815023
| 0.328329
| null |
CO_4691102550095829557700078
|
4691102550095829557700078490700144177961177494832890557206417319986845688898582128907442759004398631238853770447499313540900620211860976754736258590731275
|
7237494358719351106456454697771887593182854085908348214684940152472438438197652532929536937155146691249249600191941547623107515659967875110082793220977464
|
[
[
7.60629642,
0,
0
],
[
-0.00001693,
7.60629642,
0
],
[
-3.80320786,
-3.80321633,
9.7073259
]
] |
[
[
1.90146844,
4.7167663,
6.05946131
],
[
3.82913034,
6.66367784,
1.19291345
],
[
1.90149419,
0.95481816,
5.91564992
],
[
3.79783469,
2.84273129,
1.24644174
],
[
-1.90170877,
4.80128938,
6.06643626
],
[
-0.02615658,
6.66360231,
1.19294051
],
[
-1.90167931,
0.96293203,
6.1340226
],
[
0.00503992,
2.84268916,
1.24646204
],
[
3.88869397,
0.94853403,
8.54752134
],
[
5.7047403,
2.82747679,
3.66614581
],
[
3.78395024,
-2.83527459,
8.4827442
],
[
5.70474451,
-0.94304593,
3.64542735
],
[
-0.08564707,
0.94861869,
8.54750875
],
[
1.90158466,
2.90542485,
3.68929555
],
[
0.01932603,
-2.83518705,
8.48270674
],
[
1.90157725,
-0.97279572,
3.49752367
],
[
1.9015653,
2.84573806,
5.64319665
],
[
3.85559537,
4.7502205,
0.80608974
],
[
3.76619606,
0.95504119,
0.759307
],
[
-1.90158191,
2.82467506,
5.7260301
],
[
-0.05258391,
4.75019282,
0.80609448
],
[
-1.90157206,
-0.93628001,
5.67109736
],
[
0.03692219,
0.95500784,
0.75932721
],
[
3.65229398,
2.82858269,
8.86047382
],
[
5.70466022,
4.75078551,
4.09542259
],
[
3.70186614,
-0.92788606,
8.91520557
],
[
5.70466231,
0.95101324,
4.10232506
],
[
0.1508617,
2.82860834,
8.86046669
],
[
1.90145608,
4.83165296,
4.07381383
],
[
0.10132954,
-0.9278449,
8.91520611
],
[
1.90149732,
0.87580794,
4.03041777
],
[
3.79023951,
2.85523344,
3.25546124
],
[
1.90158753,
-2.80729025,
8.06120416
],
[
3.81697199,
-0.9529178,
3.18152112
],
[
-1.90161467,
1.00608022,
8.11328896
],
[
0.01278247,
2.85518608,
3.25546154
],
[
-1.90159145,
-2.87740014,
8.07906208
],
[
-0.01388535,
-0.95292955,
3.18153831
],
[
3.78432499,
4.86274717,
6.4632244
],
[
5.70467785,
6.70324397,
1.63066479
],
[
3.66408552,
0.77672625,
6.54685517
],
[
5.704659,
2.80419735,
1.69100336
],
[
0.01874632,
4.86273357,
6.46326286
],
[
1.90154364,
6.62765542,
1.52664047
],
[
0.13901576,
0.77669669,
6.54690248
],
[
1.90151372,
2.88643423,
1.62664673
]
] |
[
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_7787"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7102838497056816902560598
|
7102838497056816902560598241236851013164957859302018027916311429185987424554705822457047320161755362518962829759879726967756278738073759588917251226575091
| 2025-04-16T15:44:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,953.38743
|
[
[
14.08312385,
12.53940451,
-12.60494613
],
[
-14.08312385,
-12.53940451,
12.60494613
],
[
-18.29146566,
-21.65516168,
28.40942607
],
[
18.29146566,
21.65516168,
-28.40942607
],
[
14.08583139,
12.43663527,
12.28648719
],
[
-14.08583139,
-12.43663527,
-12.28648719
],
[
18.29304691,
21.54482251,
28.74030374
],
[
-18.29304691,
-21.54482251,
-28.74030374
],
[
-38.3104584,
-31.56728293,
-7.21028531
],
[
38.3104584,
31.56728293,
7.21028531
],
[
38.49970216,
-35.39951603,
-2.41290843
],
[
-38.49970216,
35.39951603,
2.41290843
],
[
38.31850427,
31.57087211,
-7.21195065
],
[
-38.31850427,
-31.57087211,
7.21195065
],
[
-38.49110364,
35.38927339,
-2.40943843
],
[
38.49110364,
-35.38927339,
2.40943843
],
[
-18.39345121,
-1.01033318,
-19.51690104
],
[
18.39345121,
1.01033318,
19.51690104
],
[
-7.40171904,
-18.04863696,
-2.14072328
],
[
7.40171904,
18.04863696,
2.14072328
],
[
-18.39050585,
-1.00821315,
19.53204118
],
[
18.39050585,
1.00821315,
-19.53204118
],
[
7.41190563,
18.04061233,
-2.1585919
],
[
-7.41190563,
-18.04061233,
2.1585919
]
] |
[] | null | null | null | null | null | null | 52.356231
| 35.294659
| null |
CO_8831369838955730461274857
|
8831369838955730461274857675662310675372904433185839451031746242244760679843884164262471449002356865527120920869894983601386800522294318622066985616365516
|
9437327533852510156889639715891764891288639517707628786405630054929322552014035750808928380455289334695663074699814697292190180231262669396341419060219302
|
[
[
4.84084145,
0,
0
],
[
0.25747159,
5.14568171,
0
],
[
0,
0,
8.66675093
]
] |
[
[
1.90714955,
3.04932609,
3.21530278
],
[
3.19116329,
2.09635543,
5.45144825
],
[
4.2798072,
2.09635719,
1.1180381
],
[
0.81850569,
3.04932453,
7.54871303
],
[
1.77841386,
0.47648543,
1.11807284
],
[
3.31989898,
4.66919624,
7.5486783
],
[
0.68976999,
0.47648352,
5.45141347
],
[
4.4085429,
4.66919815,
3.21533756
],
[
1.62281693,
1.81188193,
4.42257666
],
[
3.47549591,
3.33379959,
4.24417437
],
[
0.97895327,
1.81190269,
0.08922905
],
[
4.11935962,
3.33377888,
8.57752173
],
[
3.34676021,
0.76095878,
0.08920095
],
[
1.75155263,
4.38472274,
8.57754984
],
[
3.99062392,
0.76093807,
4.42260482
],
[
1.10768887,
4.38474356,
4.24414622
],
[
0.33248778,
3.1298952,
2.34110568
],
[
4.76582511,
2.01578632,
6.3256454
],
[
2.69716958,
2.01573838,
1.99229739
],
[
2.4011433,
3.12994314,
6.67445349
],
[
0.20375208,
0.55705439,
1.99226973
],
[
4.89456081,
4.58862713,
6.67448115
],
[
2.27240761,
0.55710233,
6.32567301
],
[
2.82590528,
4.58857919,
2.34107798
]
] |
[
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_3708"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7102282127773739037303801
|
710228212777373903730380198937173141208406208517397220811584887271034966807744144134100914736677234611042451926990818299173568640841222945127841436095624
| 2025-04-16T16:07:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.63989
|
[
[
-16.05563423,
5.30765431,
80.98957966
],
[
6.6218312,
11.25659229,
-23.79392601
],
[
-34.79233966,
-22.85007188,
-79.82047185
],
[
43.36537037,
16.72190203,
32.86839753
],
[
-11.92065596,
-53.71340523,
-88.67489495
],
[
-25.34316546,
6.57607498,
50.53303421
],
[
-0.63354583,
-2.39367569,
-41.2812544
],
[
-10.09150033,
39.02594506,
43.00115522
],
[
3.25994718,
-4.74585593,
2.64923061
],
[
22.62588135,
-20.19737127,
-0.61907019
],
[
-13.32261568,
-9.19951709,
-7.7488351
],
[
17.83128901,
12.11206874,
-36.02600268
],
[
-39.5921653,
0.14443232,
3.69275434
],
[
2.47070514,
-52.06042401,
-5.12223049
],
[
-17.49885839,
19.37420399,
32.04068268
],
[
17.29702828,
6.90243991,
4.30172176
],
[
12.87901349,
-23.16867775,
22.57166702
],
[
-1.28379156,
3.11464055,
45.60671482
],
[
21.61816508,
3.32265527,
-38.23647935
],
[
22.49304217,
-38.98678679,
39.87331987
],
[
-31.50528151,
9.29938287,
7.58824112
],
[
31.57730189,
94.15778651,
-44.39332728
]
] |
[] | null | null | null | null | null | null | 108.78227
| 49.763642
| null |
CO_2059783963372631277815421
|
2059783963372631277815421640689628265584148742071502390251688012738563917444420030341010449882590708077553391814897024302643321786201716733714539783255454
|
7890556252032371269222377335864405439739049778427506814977964964680578180832118552944051646557003272522914318859575278244368288426525304945787274789134128
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.85200501,
3.24005202,
3.182212
],
[
3.43502098,
2.238628,
6.01096
],
[
4.53914301,
2.20399499,
1.31269301
],
[
0.64061198,
3.35998502,
8.05233098
],
[
1.858854,
0.60041599,
1.34233901
],
[
3.30295897,
5.007983,
8.00676999
],
[
0.67529801,
0.50784701,
5.92611902
],
[
4.44858999,
4.83631398,
3.49056501
],
[
3.24821299,
3.50144902,
4.572097
],
[
0.77858801,
2.020339,
0.11803902
],
[
4.40623602,
3.93395501,
9.145188
],
[
3.35722298,
0.905176,
0.18581302
],
[
1.735134,
4.79638301,
8.99475899
],
[
4.48073698,
1.07165399,
4.65323601
],
[
0.915766,
4.62799399,
4.38395998
],
[
0.01431398,
3.31686099,
2.586769
],
[
0.05985799,
2.438433,
6.47904601
],
[
2.75494402,
1.93427001,
2.19513598
],
[
2.479264,
3.19478001,
7.39076401
],
[
5.16660599,
0.61537398,
2.00425201
],
[
2.60125301,
0.51789598,
6.42617602
],
[
2.634277,
4.45913998,
2.30307798
]
] |
[
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_2416"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7106701929940517963932866
|
7106701929940517963932866393922184641746237807029418451274761531266054532959354729311126161967212912475936882548004569579385172778739988157254208926831452
| 2025-04-16T18:46:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.59597
|
[
[
-21.09390209,
28.18312993,
48.09550547
],
[
24.59984019,
38.36514186,
-62.22491698
],
[
48.8048146,
10.83912827,
-46.31523319
],
[
1.08407441,
44.21553652,
88.60412712
],
[
-2.69427988,
7.90216664,
-64.80575857
],
[
23.10612367,
-41.41566096,
93.61086922
],
[
-16.23034684,
-49.45035902,
-78.41780544
],
[
24.2037499,
-11.04435164,
59.56987266
],
[
-17.4452106,
20.628555,
-37.29646638
],
[
-37.58146183,
-24.89561,
8.02381187
],
[
5.26986015,
-17.47534367,
-42.12109383
],
[
-2.08512334,
15.3650196,
-3.54618102
],
[
7.81425073,
-16.66147452,
-31.81004169
],
[
-6.14879526,
-14.28610147,
-43.61944907
],
[
26.77155016,
12.35498125,
7.77224479
],
[
29.72434446,
-33.11092554,
5.07893717
],
[
-8.32614425,
3.68564591,
16.41091507
],
[
5.70815231,
0.86290652,
-0.68163842
],
[
-29.89025555,
-7.17157466,
24.3464611
],
[
-17.14922392,
10.26439359,
36.45246388
],
[
-13.12080652,
2.47757547,
2.8668583
],
[
-31.50257398,
34.30964179,
-5.60917525
],
[
6.18136321,
-13.94242058,
25.61567933
]
] |
[] | null | null | null | null | null | null | 104.938767
| 49.621265
| null |
CO_3572467199533314685629439
|
3572467199533314685629439747199438214283477130329789935875607359515015089724742474992951154522760917654281511250553272335237598250030520034690490650469570
|
11066637002804783826079669108316730154395880234246761887130267735502072539715730393830403366804248069314617666350875785787848997831301643958091249899680921
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.83115501,
3.19870201,
3.419987
],
[
3.29761301,
2.26984999,
5.83015997
],
[
4.30102299,
2.00820099,
1.51265402
],
[
0.90287101,
3.196492,
7.71972303
],
[
2.03135001,
0.22047101,
1.357571
],
[
3.32073102,
5.30219401,
7.79879502
],
[
0.67937199,
0.632518,
6.00258698
],
[
4.46261202,
4.97912098,
3.311957
],
[
1.676346,
1.93238302,
4.94952198
],
[
3.599362,
3.625993,
4.48186201
],
[
0.20082901,
2.84991498,
0.13991298
],
[
3.537876,
0.864744,
0.16120798
],
[
1.86470903,
4.77783402,
9.05079998
],
[
4.22532598,
0.833492,
5.00702302
],
[
0.84073898,
4.729729,
4.42547002
],
[
0.06230099,
3.396112,
2.54271002
],
[
4.92198402,
1.97939401,
6.94139399
],
[
2.55631099,
1.86394198,
2.30988002
],
[
2.73414598,
3.67661399,
6.98245799
],
[
0.244665,
0.484018,
1.80029101
],
[
5.16214498,
4.75372899,
7.19016498
],
[
2.32529501,
0.97114799,
7.01177499
],
[
2.85811702,
4.439151,
2.24549899
]
] |
[
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_2734"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7106459668314508112673797
|
7106459668314508112673797543509628513351039305111632752421251098522184498069942536450886289097024231149185528227021042739742482754671746471118290906567286
| 2025-04-16T15:40:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,922.911151
|
[
[
-4.40458896,
-52.3730412,
20.35137438
],
[
4.40458896,
52.3730412,
-20.35137438
],
[
-0.14474716,
-12.60747869,
-4.47917673
],
[
0.14474716,
12.60747869,
4.47917673
],
[
-4.40458896,
-52.3730412,
-20.35137438
],
[
4.40458896,
52.3730412,
20.35137438
],
[
0.14474716,
12.60747869,
-4.47917673
],
[
-0.14474716,
-12.60747869,
4.47917673
],
[
48.93501618,
54.72683752,
-16.74749461
],
[
-48.93501618,
-54.72683752,
16.74749461
],
[
-20.38976312,
2.93609413,
26.15604793
],
[
20.38976312,
-2.93609413,
-26.15604793
],
[
-48.93501618,
-54.72683752,
-16.74749461
],
[
48.93501618,
54.72683752,
16.74749461
],
[
20.38976312,
-2.93609413,
26.15604793
],
[
-20.38976312,
2.93609413,
-26.15604793
],
[
13.59899874,
43.30579648,
46.04697981
],
[
-13.59899874,
-43.30579648,
-46.04697981
],
[
18.74661201,
44.03388365,
21.74549832
],
[
-18.74661201,
-44.03388365,
-21.74549832
],
[
13.59899874,
43.30579648,
-46.04697981
],
[
-13.59899874,
-43.30579648,
46.04697981
],
[
-18.74661201,
-44.03388365,
21.74549832
],
[
18.74661201,
44.03388365,
-21.74549832
]
] |
[] | null | null | null | null | null | null | 75.30034
| 49.260048
| null |
CO_2878075232749969549076520
|
2878075232749969549076520712100286098108233571357033210990843248580042987016127597198883536355306235513027347486611393252280527586344551307652171443989224
|
8239597767437893397360142241287608458815460076511524291688837478485007840946783197637042787014174621259787988823961165805309034771895131255827050136191031
|
[
[
6.28532162,
0,
0
],
[
1.64667417,
6.48364442,
0
],
[
0,
0,
11.33964971
]
] |
[
[
3.25394444,
3.84220187,
4.20692938
],
[
4.67805153,
2.64144298,
7.13272097
],
[
6.09154119,
2.64144522,
1.46285052
],
[
1.84045482,
3.84219988,
9.87679995
],
[
2.43060749,
0.60037971,
1.46289599
],
[
5.50138851,
5.88326539,
9.87675448
],
[
1.01711774,
0.60037722,
7.1326755
],
[
6.91487826,
5.88326781,
4.20697484
],
[
2.56916596,
2.28300156,
5.78653672
],
[
5.36282995,
4.20064329,
5.55311363
],
[
1.73318224,
2.28302773,
0.11674808
],
[
6.19881381,
4.20061724,
11.22290194
],
[
4.53949298,
0.95882094,
0.11671129
],
[
3.39250299,
5.5248239,
11.22293874
],
[
5.37547683,
0.95879482,
5.78657351
],
[
2.55651909,
5.52485009,
5.55307684
],
[
1.22996085,
3.94372022,
3.06312246
],
[
6.70203506,
2.53992463,
8.27652788
],
[
4.0160919,
2.53986417,
2.6067388
],
[
3.91590408,
3.94378074,
8.73291135
],
[
0.40662387,
0.70189787,
2.60670258
],
[
7.52537211,
5.78174704,
8.73294757
],
[
3.0925671,
0.70195832,
8.27656403
],
[
4.83942887,
5.78168652,
3.06308624
]
] |
[
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_3427"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7103910579074059637062865
|
710391057907405963706286579424237660590919126131607716837676181712537562011099706255583735719828811566978075117017614093974767107547445594041433646025993
| 2025-04-16T16:07:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -79,406.59487
|
[
[
-0.26610531,
-0.16996177,
-0.23546148
],
[
-0.03296659,
-0.30214353,
0.6288301
],
[
-0.25197988,
0.35279698,
-0.04032673
],
[
-0.73944928,
0.68453507,
0.10299999
],
[
-0.75691191,
0.86935018,
0.26031936
],
[
0.57728112,
0.29455264,
0.70173185
],
[
-0.24576698,
0.15797026,
-0.49187002
],
[
-0.50668825,
-0.88752657,
-0.31428906
],
[
-0.37640259,
0.27357049,
0.28372224
],
[
0.20569223,
-0.10446914,
-0.87792068
],
[
0.59626215,
0.60094985,
-0.15897055
],
[
0.4903519,
-0.70235472,
-0.06305803
],
[
-0.07117356,
-0.22515599,
-0.64568428
],
[
-0.13255238,
0.28494648,
0.18091109
],
[
0.60155857,
0.11413816,
-0.18396856
],
[
-0.33722309,
0.08563505,
-0.70327827
],
[
-0.25747903,
-0.11101075,
0.57742126
],
[
0.62766871,
0.67630743,
0.38726102
],
[
0.38300026,
-0.80315766,
0.20958917
],
[
-0.13854133,
0.48056396,
-0.17318714
],
[
0.87147702,
0.00533833,
-0.03029416
],
[
-0.08138136,
1.03497418,
-0.27547365
],
[
0.09062344,
0.33548809,
-0.24358435
],
[
-0.04843572,
0.70893117,
0.06303681
],
[
-0.10443431,
-0.63008264,
-0.12546517
],
[
0.60665173,
0.94204186,
-0.04500029
],
[
-0.47361662,
-0.07786919,
-0.074203
],
[
-0.22274207,
-0.13602972,
-0.57031283
],
[
-0.12603879,
-0.19081794,
-0.15090373
],
[
-1.18429694,
0.78996259,
-0.05825849
],
[
0.13228652,
0.01483211,
0.02515176
],
[
-0.60301384,
-0.18621432,
0.15208634
],
[
0.18962146,
-0.22818543,
0.68738247
],
[
1.27855146,
-0.32672874,
-0.17486635
],
[
0.03504473,
-0.62277828,
-0.2703522
],
[
0.82162821,
-0.21641052,
-0.27317864
],
[
-0.15317072,
0.31604528,
-0.406263
],
[
0.08216478,
-0.64442494,
0.06108494
],
[
0.18035843,
-0.16463079,
-0.28287569
],
[
1.55113554,
0.23581823,
0.09927802
],
[
0.59512199,
-0.53188191,
0.49217778
],
[
0.28081878,
0.13932502,
-0.18673895
],
[
0.14087824,
1.27748804,
-2.23725866
],
[
-0.39496374,
-0.22602349,
-0.40468882
],
[
-0.45919704,
0.16383295,
-0.01989043
],
[
0.13777887,
0.22926273,
-0.21363986
],
[
-0.15336664,
-0.75100704,
0.23340458
],
[
-0.38551894,
0.20247394,
0.52687257
],
[
0.33194081,
0.17812655,
0.55215032
],
[
0.39297677,
0.05866421,
-0.02700594
],
[
-0.01063448,
-0.45159907,
0.61241673
],
[
0.01269139,
0.03880861,
-0.10140486
],
[
-0.66251752,
0.57945014,
0.66888417
],
[
0.22058039,
0.38621855,
-0.3683989
],
[
-0.04269847,
-0.32636493,
-0.13360899
],
[
0.01204757,
0.76235528,
-0.16458861
],
[
-0.42979867,
0.1050569,
-0.23358662
],
[
-0.51199855,
-0.31785729,
-0.10973753
],
[
-0.4584626,
0.43901979,
-0.22451217
],
[
0.32254472,
-0.21698414,
-0.17742694
],
[
0.26044535,
-0.54213163,
-0.19700254
],
[
0.19683465,
-0.6116891,
0.9052341
],
[
0.37650762,
-0.67553082,
0.01267724
],
[
-0.28968997,
-1.41557467,
1.0791701
],
[
-0.27881085,
0.59631113,
0.17948385
],
[
-0.17320809,
-0.5315113,
-0.05865714
],
[
-0.22910871,
-0.35097082,
-0.35751952
],
[
0.39374658,
0.04740713,
0.1993185
],
[
0.00801783,
-0.15394733,
-0.15580831
],
[
0.19895469,
0.43528367,
0.70872817
],
[
0.03468091,
0.24146432,
-0.06736777
],
[
0.07989807,
-0.08020583,
0.13699518
],
[
0.07387429,
-0.42918288,
0.13560277
],
[
-0.08331228,
-0.20763703,
0.24716646
],
[
0.06461099,
-0.43758548,
-0.63325195
],
[
-0.30349376,
-0.84894164,
0.663714
],
[
-0.39318684,
-0.96174372,
-0.53513531
],
[
0.2694847,
-0.04569309,
-0.58583774
],
[
0.04855464,
-0.04611976,
-0.05026868
],
[
-0.69395892,
-0.0854043,
-0.67329894
],
[
-0.11944139,
-0.31320469,
0.65766219
],
[
-0.04537825,
-0.35292297,
-0.13246856
],
[
-0.82765199,
-0.0035402,
0.57962511
],
[
0.19261607,
0.31342156,
-0.12920837
],
[
-0.37820071,
0.56315569,
-0.44703763
],
[
0.14817525,
-0.05760786,
0.60400733
],
[
0.25988561,
0.11483069,
0.18918771
],
[
0.58408859,
0.78812256,
0.5894408
],
[
0.3538253,
0.27366137,
0.05401868
],
[
-0.22488306,
0.31261692,
0.05027576
],
[
-0.09321913,
0.38804443,
0.24461975
],
[
-0.32009624,
-0.30267524,
0.51800819
],
[
0.78861944,
0.39602717,
0.50603055
],
[
-0.48488078,
-0.13829643,
-0.02184258
],
[
-0.54348186,
-0.14535588,
-0.25143402
]
] |
[] | null | null | null | null | null | null | 2.580145
| 0.707883
| null |
CO_1093342817841947503732865
|
10933428178419475037328659249032663252604408521356877789080586656477935737878028654868278311917506101116837081583639574670259589321823508431026139306693774
|
7947029809331696683350835879691813439137377133932819360866813621888305775519940610546818527084637522765578564793176506228878232820711432570386884005012542
|
[
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] |
[
[
7.02157157,
8.82490749,
3.47893227
],
[
7.15384245,
3.22587292,
3.41267375
],
[
1.84625745,
8.81545852,
3.44476256
],
[
1.77465464,
3.13399375,
3.5110197
],
[
8.49034157,
7.72610122,
5.80405612
],
[
8.48935778,
2.22255597,
5.83991001
],
[
3.28884116,
7.6955912,
5.79882001
],
[
3.33821798,
2.18214375,
5.84684614
],
[
9.53310717,
7.76501139,
1.19583253
],
[
9.67270546,
2.19059748,
1.15608603
],
[
4.44961899,
7.69083405,
1.21827289
],
[
4.46839801,
2.22259379,
1.21192571
],
[
5.89648457,
8.81534992,
8.11224594
],
[
5.91874962,
3.30479748,
8.10719108
],
[
0.6785978,
8.90113876,
7.94791088
],
[
0.73470018,
3.30571667,
8.06467451
],
[
7.0254576,
6.03114112,
1.19288712
],
[
7.02546271,
0.54586236,
1.21978081
],
[
1.74439098,
6.28597746,
0.95341264
],
[
1.88367153,
0.5220413,
1.15351961
],
[
8.4152929,
10.47638285,
8.10801522
],
[
8.51285265,
4.95052866,
8.08629223
],
[
3.32862151,
10.45620425,
8.08452792
],
[
3.30632134,
4.94285723,
8.07340393
],
[
5.89885597,
6.1506241,
5.96583933
],
[
5.89921184,
0.54634079,
5.82206555
],
[
0.73175495,
6.03817802,
5.79342441
],
[
0.6907086,
0.5050271,
5.84680917
],
[
9.63244771,
10.49076502,
3.42668733
],
[
9.66327602,
4.99111077,
3.38768531
],
[
4.43408839,
10.45720662,
3.44881304
],
[
4.7455435,
4.90745337,
3.63221105
],
[
6.81401027,
7.44767422,
4.74142562
],
[
6.83015453,
1.92496961,
4.72512473
],
[
1.63828064,
7.44494385,
4.73194517
],
[
1.59968199,
1.87242824,
4.72631435
],
[
8.71741662,
9.07865644,
4.54121021
],
[
8.75032984,
3.56049908,
4.53445267
],
[
3.52674904,
9.08006608,
4.53671551
],
[
3.44076313,
3.65200085,
4.36363206
],
[
6.09587743,
7.42002534,
0.11793573
],
[
6.12842434,
1.92191693,
0.09540591
],
[
0.8958812,
7.47947744,
-0.01863729
],
[
0.95574737,
1.92885208,
0.0831556
],
[
9.38161406,
9.10547618,
9.16345341
],
[
9.41609272,
3.57479846,
9.16279861
],
[
4.20016897,
9.07164438,
9.19543922
],
[
4.2428779,
3.57689312,
9.18919822
],
[
8.69794307,
6.33537031,
0.0986002
],
[
8.70147096,
0.82039946,
0.09085981
],
[
3.53235721,
6.31790162,
0.09537516
],
[
3.53923793,
0.81716872,
0.11373035
],
[
6.79896968,
10.18270067,
9.19144262
],
[
6.82396287,
4.66782174,
9.1855091
],
[
1.61693484,
10.2137745,
9.15751129
],
[
1.66138043,
4.67074318,
9.20887273
],
[
9.41300898,
6.31427513,
4.71469116
],
[
9.41075354,
0.80838578,
4.73771147
],
[
4.24677621,
6.32658843,
4.75270317
],
[
4.21992202,
0.84405133,
4.70657488
],
[
6.11516622,
10.19873112,
4.54759963
],
[
6.20764314,
4.68474144,
4.61592078
],
[
0.94138578,
10.17085744,
4.54945133
],
[
1.01353801,
4.72651735,
4.43908669
],
[
5.34957717,
8.8409532,
2.51413106
],
[
5.42278759,
3.34558003,
2.52512408
],
[
0.18655321,
8.8670614,
2.48012532
],
[
0.17241769,
3.37186735,
2.46609627
],
[
10.17198969,
7.66851838,
6.73472427
],
[
10.17266519,
2.1419519,
6.76936344
],
[
4.97393832,
7.65919658,
6.79581814
],
[
4.97635422,
2.18225519,
6.74313934
],
[
7.92717993,
7.66783218,
2.13826569
],
[
7.97689293,
2.11792147,
2.13624968
],
[
2.74168641,
7.53171301,
2.15977819
],
[
2.77568171,
2.26290093,
2.11453068
],
[
7.54813372,
8.85433753,
7.13857264
],
[
7.58651077,
3.35932869,
7.1360237
],
[
2.38111672,
8.89558038,
7.11128692
],
[
2.41398125,
3.36501335,
7.11153232
],
[
5.33469683,
6.05387351,
2.15584894
],
[
5.361237,
0.59264648,
2.1415842
],
[
0.21216373,
6.13826462,
2.08921597
],
[
0.20808557,
0.61576047,
2.14827586
],
[
10.12622753,
10.41318966,
7.11921776
],
[
10.17912727,
4.89867215,
7.11398644
],
[
4.98244257,
10.42011784,
7.14017009
],
[
4.99603473,
4.9051883,
7.14615223
],
[
7.5851165,
6.11260787,
6.79340276
],
[
7.55916224,
0.60340419,
6.77329068
],
[
2.39424657,
6.10839338,
6.77066663
],
[
2.41783994,
0.64287683,
6.74994653
],
[
7.95065362,
10.41012159,
2.50531874
],
[
7.97242716,
4.9039176,
2.4949772
],
[
2.77281206,
10.39965085,
2.48521517
]
] |
[
true,
true,
true
] |
O63Ti32
|
O63Ti32
|
A63B32
|
[
"O",
"Ti"
] |
[
0.6631578947368421,
0.3368421052631579
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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,
8,
8,
8,
8,
8,
8,
8
] | 95
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7518"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7099265900769669999518404
|
7099265900769669999518404039564457647957868071469125679291075060679385131242099422699731995591532524527683376458307966403801935166246061637266104707208069
| 2025-04-16T16:09:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,922.405246
|
[
[
-1.28416245,
-0.90773891,
1721.51437222
],
[
1.28416245,
0.90773891,
-1721.51437222
],
[
1.3268612,
0.91763869,
-1421.07549236
],
[
-1.3268612,
-0.91763869,
1421.07549236
],
[
-0.01323698,
0.01491619,
10.20442105
],
[
0.01323698,
-0.01491619,
-10.20442105
]
] |
[] | null | null | null | null | null | null | 1,721.515091
| 1,050.93198
| null |
CO_9295368686753849120862856
|
9295368686753849120862856176086239851645862284721583964343086896789320338099644064402000334021851969114517562803031465347698615792786342668443244671654422
|
7588566297371551478025046121087538308033490696107493196323832955152094319725041172950231290919435755185405659966231893820267637506043063392944083357843017
|
[
[
4.69783893,
0,
0
],
[
-0.00000649,
2.2619223,
0
],
[
-2.34894578,
-1.13102435,
5.06108462
]
] |
[
[
-0.0002007,
1.69651673,
1.26527089
],
[
2.3490873,
-0.56561892,
3.7958131
],
[
0.00004999,
0.56546973,
0.82440921
],
[
2.34883647,
0.56542799,
4.23667483
],
[
-0.00001919,
-0.56549545,
3.35495142
],
[
2.3489056,
1.69639316,
1.70613262
]
] |
[
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_7145"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7105374586729474400396952
|
7105374586729474400396952601708661936259461710400064170133145105269247664872415112989793931231935377628496425882708766815871382239558734569190767703350372
| 2025-04-16T16:10:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,070.041927
|
[
[
-111.29338841,
13.34253442,
-1.74789318
],
[
38.2701665,
22.11897622,
40.03802739
],
[
63.79901457,
-27.30937205,
-7.85569694
],
[
-49.78177519,
27.42803002,
19.81867368
],
[
-19.3686349,
42.21213006,
45.44045407
],
[
56.82138498,
83.10418572,
79.64026036
],
[
16.43622084,
4.48666285,
-22.1557769
],
[
54.98404362,
56.59904863,
16.72731002
],
[
14.92696526,
-39.69066671,
41.60777307
],
[
-19.66674843,
8.31289312,
-49.58604587
],
[
-19.71512102,
-47.2258195,
34.06694616
],
[
21.47161272,
42.16313487,
22.73196684
],
[
-42.61555247,
-56.71184364,
-39.60540935
],
[
-7.09872897,
-11.43282275,
-13.0419999
],
[
-27.03460535,
33.70804838,
-11.70887709
],
[
36.9128925,
-0.67660105,
-32.87372171
],
[
39.0771724,
-24.54088917,
-21.39342189
],
[
-36.47638432,
-50.82049938,
26.72115576
],
[
-52.47929431,
-88.40112147,
-51.35264715
],
[
17.29353025,
-24.22590731,
-39.87375362
],
[
-11.02320867,
48.19365013,
-59.48831632
],
[
36.56042423,
-10.63375795,
23.89100699
]
] |
[] | null | null | null | null | null | null | 128.364896
| 65.052193
| null |
CO_1018992706304072497888682
|
10189927063040724978886820166005687537561902126185876528651755935870588912330732795821575046927987234669223979282157924012657842924498408027794925331664764
|
9153760919843143397423667487762498556328125760123623454637548417209783719093387279511958069794781003590680186743220521754968550291656169828156105936737276
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.98241498,
3.44266399,
2.91856298
],
[
3.40309799,
2.446454,
5.69558798
],
[
4.34572,
2.45885802,
1.35335399
],
[
0.96425599,
1.993709,
8.00789301
],
[
1.84301599,
0.78984398,
1.33243799
],
[
3.21748902,
5.33307399,
8.04872099
],
[
0.74917301,
4.97749302,
6.50595398
],
[
4.286912,
5.05961699,
3.44839599
],
[
2.98098198,
3.95530302,
4.33956799
],
[
1.16003702,
2.56854699,
0.81953099
],
[
0.013101,
3.31692999,
6.461126
],
[
3.681268,
0.986994,
0.334202
],
[
1.48067499,
0.30480202,
8.93031399
],
[
3.78689601,
1.11494498,
4.73569701
],
[
0.738095,
4.97973398,
4.77847401
],
[
5.107292,
3.48480301,
2.97573201
],
[
4.70343699,
0.86588998,
7.314035
],
[
3.00085602,
2.04684998,
2.50162301
],
[
2.61302201,
4.28249099,
6.86635798
],
[
0.17350299,
0.918988,
2.53478803
],
[
2.358465,
1.30066101,
7.048472
],
[
2.71631699,
4.69713899,
1.83753001
]
] |
[
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_2270"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7100067388787946885631507
|
7100067388787946885631507942212872127032180484836367510550566112474732890230240698720020437828434646939295962749682198945419780000898744412016839268042580
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.334124
|
[
[
0.75817833,
8.55479826,
84.87485891
],
[
23.16682384,
11.9236435,
-74.94752759
],
[
-15.27692872,
-17.99368085,
-99.46989723
],
[
27.52876303,
-33.9468751,
36.24229402
],
[
-0.91341303,
-3.22772917,
-88.62668318
],
[
-6.00086465,
-0.28067892,
107.13288041
],
[
-34.75317404,
0.52326244,
-66.78879159
],
[
-0.12954416,
51.14425446,
70.29738145
],
[
26.76452581,
6.68685498,
-18.49569555
],
[
18.75133454,
27.404767,
15.42880499
],
[
-7.59304774,
14.59550718,
-6.16758718
],
[
19.28090077,
7.06004635,
-13.17341892
],
[
-49.98873357,
-20.56136927,
42.36593752
],
[
-4.95303825,
-41.90240952,
-36.73899868
],
[
-5.90457416,
5.97676243,
-5.24089526
],
[
17.44582612,
32.29024891,
-8.75261252
],
[
18.50721168,
2.84328072,
45.35725362
],
[
-27.19332392,
25.45161535,
5.89976074
],
[
31.26612608,
33.64704018,
3.6263942
],
[
44.411077,
-99.17387572,
50.62239831
],
[
-12.77147273,
-1.59883655,
26.43236105
],
[
-74.62750128,
0.99866331,
-46.23220771
],
[
12.2248564,
-10.4152976,
-23.64600247
]
] |
[] | null | null | null | null | null | null | 119.876722
| 59.323614
| null |
CO_1161164345796269402971378
|
11611643457962694029713785267074663739489838895657291544897115395211801201925717440367116935038247789210871952983676759189790209118753949348699461154011420
|
11075436777084790700236562071310153546855189676277254989724796516757939109599972624536981406359086081765542981671127642377020981234307312652111300892757416
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.87730302,
3.17360599,
3.26445699
],
[
3.303032,
2.205876,
5.90747298
],
[
4.50509702,
2.23486798,
1.398714
],
[
0.69642298,
3.41884302,
7.96559502
],
[
1.85618297,
0.59153502,
1.36115703
],
[
3.37975101,
5.10637398,
7.91983802
],
[
0.79221502,
0.60132401,
5.824723
],
[
4.43891001,
4.84165798,
3.46187799
],
[
1.53818698,
1.894557,
4.75381302
],
[
3.360322,
3.48376302,
4.42329997
],
[
0.85358598,
2.13277699,
0.18306702
],
[
3.44109202,
0.85516298,
0.1314
],
[
1.84332598,
4.75321902,
8.87433402
],
[
4.30491598,
0.86323801,
4.79745798
],
[
0.87181798,
4.65842099,
4.53022601
],
[
0.03328001,
3.23729898,
2.721078
],
[
4.98755898,
2.24390802,
6.631751
],
[
2.84070402,
1.88101901,
2.29806
],
[
2.28621199,
3.04817299,
7.15538301
],
[
5.169888,
0.740003,
2.02304801
],
[
5.09217002,
4.88236097,
7.04916602
],
[
2.721205,
0.58898402,
6.69245801
],
[
2.57549901,
4.818681,
2.52545001
]
] |
[
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_2830"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7100558337798877295289015
|
7100558337798877295289015124790101785076262012946064054490037465707142697625589433986949657697757068033400622212146609869683645920294433473423969504474755
| 2025-04-16T15:23:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.808596
|
[
[
-0.17560786,
-0.24270271,
315.49107247
],
[
0.17560786,
0.24270271,
-315.49107247
],
[
0.11248697,
0.13526018,
-158.88401055
],
[
-0.11248697,
-0.13526018,
158.88401055
],
[
-0.06454105,
-0.00232984,
-63.01704179
],
[
0.06454105,
0.00232984,
63.01704179
]
] |
[] | null | null | null | null | null | null | 315.491215
| 179.130799
| null |
CO_7640412285863387014157502
|
7640412285863387014157502650746391722417017111982179254469254542859655295873598906978918933316375962406176441941848740675778484619679205117381636488129328
|
2956285247332057160995558443389406868507008108854050555755702999907663172116910827688425310943453591893029586175556953901712046236459789352789996822394654
|
[
[
5.13425009,
0,
0
],
[
-0.00000777,
3.08055005,
0
],
[
-2.56715396,
-1.54033122,
5.59141979
]
] |
[
[
-0.00022007,
2.31052204,
1.39785458
],
[
2.56730826,
-0.77030332,
4.19356453
],
[
0.00005438,
0.77012762,
0.91079648
],
[
2.56703369,
0.77009104,
4.68062269
],
[
-0.00002115,
-0.77013787,
3.70650637
],
[
2.56710916,
2.31035647,
1.88491273
]
] |
[
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_6770"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7110718155123868545269531
|
7110718155123868545269531060466946513863333738531121025508206610360821694538071777279456097349340290344191808000472464964671990384468954855995763159154019
| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.509291
|
[
[
-0.00496744,
0.00496744,
0
],
[
0.00496744,
-0.00496744,
0
],
[
-0.00412797,
0.00291053,
-0.80131083
],
[
0.00412797,
-0.00291053,
0.80131083
],
[
0.00291053,
-0.00412797,
-0.80131083
],
[
-0.00291053,
0.00412797,
0.80131083
]
] |
[] | null | null | null | null | null | null | 0.801327
| 0.53656
| null |
CO_5770342348755944457208935
|
5770342348755944457208935254785987759883535666265966434564107822165743913788141124489775682938629962932672595048006325542202484206237684058220428147223729
|
5648050712315310290740555614827434206907860645878198971062741773115511124056532379531987521791622841950911765460844351691134407317186717669836125372301132
|
[
[
3.78885946,
0,
0
],
[
0.3779323,
3.76996329,
0
],
[
-2.08342949,
-1.88501205,
4.84149854
]
] |
[
[
0.28330405,
2.82761588,
1.2103744
],
[
1.8000579,
-0.94266494,
3.63112356
],
[
0.09452302,
0.94248486,
0.78864047
],
[
1.98883882,
0.94246598,
4.0528576
],
[
-0.09450205,
-0.94246589,
3.20938963
],
[
2.17786383,
2.82741668,
1.63210843
]
] |
[
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_6423"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7110298990886544157537652
|
7110298990886544157537652572067066514421181585708937725812475030044230830269237166003183863345304737865190499780432723093084896630251032321644279696950164
| 2025-04-16T16:29:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.26224
|
[
[
14.11730789,
-16.40696207,
11.175015
],
[
-14.11730789,
16.40696207,
-11.175015
],
[
-19.14985264,
-9.93908528,
10.9993021
],
[
19.14985264,
9.93908528,
-10.9993021
],
[
14.11730789,
-16.40696207,
-11.175015
],
[
-14.11730789,
16.40696207,
11.175015
],
[
19.14985264,
9.93908528,
10.9993021
],
[
-19.14985264,
-9.93908528,
-10.9993021
],
[
4.27619231,
9.16072263,
-8.04779517
],
[
-4.27619231,
-9.16072263,
8.04779517
],
[
3.36088346,
-7.28247358,
6.74856251
],
[
-3.36088346,
7.28247358,
-6.74856251
],
[
-4.27619231,
-9.16072263,
-8.04779517
],
[
4.27619231,
9.16072263,
8.04779517
],
[
-3.36088346,
7.28247358,
6.74856251
],
[
3.36088346,
-7.28247358,
-6.74856251
],
[
-4.75417472,
0.85099174,
-2.78598796
],
[
4.75417472,
-0.85099174,
2.78598796
],
[
9.54728377,
-1.20720974,
-6.24123778
],
[
-9.54728377,
1.20720974,
6.24123778
],
[
-4.75417472,
0.85099174,
2.78598796
],
[
4.75417472,
-0.85099174,
-2.78598796
],
[
-9.54728377,
1.20720974,
-6.24123778
],
[
9.54728377,
-1.20720974,
6.24123778
]
] |
[] | null | null | null | null | null | null | 24.359141
| 14.837682
| null |
CO_6553249765538837441332837
|
6553249765538837441332837242645054877842781084675917016505698103523453310388593109320341902504828380353777024077157512786199128010281454766757081644673319
|
5163039664318890549828832960521036776083994796875808988956974252860193000080377125741739219698952963748036276970158270198541815570224202042449878916381006
|
[
[
5.18221935,
0,
0
],
[
0.55019773,
5.48793718,
0
],
[
0,
0,
9.2866755
]
] |
[
[
2.20435199,
3.25214652,
3.44529046
],
[
3.52806526,
2.2357907,
5.84138536
],
[
4.69348084,
2.23579257,
1.19801036
],
[
1.03893642,
3.25214492,
8.08866562
],
[
1.92925323,
0.50817798,
1.19804761
],
[
3.80316403,
4.97975945,
8.08862836
],
[
0.76383759,
0.50817596,
5.84134816
],
[
4.96857961,
4.97976142,
3.44532771
],
[
1.83393918,
1.93239599,
4.73891954
],
[
3.89847807,
3.55554129,
4.54775627
],
[
1.14467106,
1.93241818,
0.09561153
],
[
4.58774625,
3.55551914,
9.19106407
],
[
3.6233793,
0.81157254,
0.09558142
],
[
2.10903795,
4.67636474,
9.19109418
],
[
4.31264748,
0.81155039,
4.73894971
],
[
1.41976972,
4.67638689,
4.54772616
],
[
0.52294344,
3.33807461,
2.5085628
],
[
5.20947375,
2.14986267,
6.77811302
],
[
2.99493323,
2.14981156,
2.13480464
],
[
2.73748402,
3.33812567,
7.15187107
],
[
0.24784468,
0.59410586,
2.13477495
],
[
5.48457251,
4.89383137,
7.1519007
],
[
2.46238525,
0.59415697,
6.77814265
],
[
3.270032,
4.89378031,
2.50853316
]
] |
[
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_3170"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7109268187884705094074450
|
7109268187884705094074450420317106918157525333682359364286765065971669227086688056005487466974107852074676014327538428192163106389102294606454205490845757
| 2025-04-16T15:09:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -78,964.89512
|
[
[
0.00216194,
-0.35951357,
0.04630181
],
[
0.23153651,
-0.19710758,
-0.0374094
],
[
-0.42027659,
0.2948185,
-0.31519874
],
[
0.03638081,
0.13265741,
0.48315258
],
[
-0.32320242,
-0.00913731,
0.04842865
],
[
0.14622338,
0.2299275,
-0.33321431
],
[
0.24776103,
0.13678538,
0.52999317
],
[
0.08576104,
0.1334479,
0.13758975
],
[
0.31987229,
0.00841648,
0.05499802
],
[
-0.14648923,
0.23568543,
-0.3338369
],
[
-0.25295242,
0.13973781,
0.51975734
],
[
-0.07619705,
0.13285333,
0.14421545
],
[
0.41440655,
0.29941504,
-0.31896969
],
[
-0.02765656,
0.13882106,
0.4846639
],
[
0.00272849,
-0.36713248,
0.04933125
],
[
-0.2197197,
-0.2025787,
-0.03458295
],
[
-0.01364978,
-0.01763788,
0.09194591
],
[
0.22856313,
0.60851299,
0.44759029
],
[
0.0812415,
-0.49243683,
0.2063287
],
[
-0.36539748,
-0.25713617,
0.52152744
],
[
-0.22266533,
-0.14244535,
0.33009398
],
[
-0.66633065,
0.00810872,
0.63595948
],
[
0.15393318,
-0.42379584,
-0.1922732
],
[
-0.58580264,
0.23047309,
0.26902292
],
[
-0.09332417,
-0.47995524,
0.21249263
],
[
0.37303028,
-0.25999772,
0.52979725
],
[
0.01113109,
-0.01492327,
0.09121828
],
[
-0.23149461,
0.61369703,
0.44740145
],
[
0.22406454,
-0.14075225,
0.32889042
],
[
0.6682896,
-0.00032191,
0.64021316
],
[
-0.15604614,
-0.43838305,
-0.19048215
],
[
0.58674034,
0.24785192,
0.26565769
],
[
0.06729784,
0.28267977,
0.50381283
],
[
0.55233943,
0.59019646,
0.08364807
],
[
0.19234314,
0.16823385,
-0.32208294
],
[
0.35506369,
0.66827545,
-0.12142129
],
[
-0.17670639,
-0.36298356,
0.2276676
],
[
-0.27060417,
0.08118544,
-0.419248
],
[
0.3853369,
-0.23462201,
0.00522622
],
[
-0.20054274,
0.08989581,
0.31123866
],
[
-0.20640571,
0.17462853,
-0.31640202
],
[
-0.34881595,
0.66956282,
-0.12153312
],
[
-0.06120385,
0.28121063,
0.50199374
],
[
-0.54707104,
0.59177771,
0.08137429
],
[
0.17935786,
-0.3571206,
0.22497394
],
[
0.26513305,
0.07928935,
-0.41554698
],
[
-0.39604132,
-0.24007898,
0.00084655
],
[
0.20325735,
0.0805838,
0.3122463
],
[
0.5994037,
0.19835304,
0.06246319
],
[
0.18044931,
-0.20274659,
0.32029897
],
[
0.27431227,
-0.40916645,
-0.42846232
],
[
-0.1538842,
-0.38910785,
-0.68916645
],
[
0.18100905,
-0.03433097,
0.30246544
],
[
-0.29428679,
-0.58759396,
-0.09696913
],
[
0.14645413,
0.50836747,
0.39939947
],
[
-0.60218824,
0.19541449,
0.06510079
],
[
-0.1788052,
-0.20478255,
0.32062795
],
[
-0.28367326,
-0.40447195,
-0.42612541
],
[
0.15016222,
-0.40410813,
-0.68958632
],
[
-0.15580831,
0.50948667,
0.40163135
],
[
-0.17781171,
-0.02385758,
0.30370383
],
[
0.30219958,
-0.59283406,
-0.09046942
],
[
-0.35049517,
0.22718487,
-0.83854526
],
[
0.32065571,
-0.3522933,
0.21172309
],
[
-0.10630917,
0.08429189,
-0.00498839
],
[
-0.04957588,
0.33099631,
0.30128991
],
[
-0.33401895,
0.53447761,
0.10162174
],
[
-0.28475056,
0.20499262,
-0.32249574
],
[
-0.05490713,
-0.33599885,
0.05897905
],
[
0.35988419,
-0.90589888,
-0.6555212
],
[
0.33274545,
0.52884567,
0.10326585
],
[
0.28470158,
0.20840656,
-0.32175423
],
[
0.04376217,
-0.33469733,
0.06640204
],
[
-0.35287399,
-0.90538812,
-0.65487058
],
[
0.10646319,
0.08648867,
-0.00838165
],
[
0.05772678,
0.34308605,
0.30010757
],
[
0.35753339,
0.22972451,
-0.84768229
],
[
-0.32521742,
-0.35049517,
0.21961493
],
[
0.57372704,
-0.09695526,
-0.19316873
],
[
-0.28813701,
0.36217892,
-0.46722195
],
[
-0.3803066,
-0.00628964,
-0.42971459
],
[
0.05420046,
-0.28220411,
0.09087542
],
[
0.65997081,
-0.04673556,
-0.33066759
],
[
0.56076299,
-0.36410304,
-0.19724064
],
[
0.29165599,
0.01320215,
-0.51972931
],
[
0.07075396,
0.36911946,
0.1646795
],
[
0.37108548,
-0.00483437,
-0.43340173
],
[
-0.04926812,
-0.28598214,
0.08692242
],
[
-0.57883434,
-0.10199263,
-0.19130774
],
[
0.2923907,
0.35927547,
-0.45921826
],
[
-0.65077771,
-0.04401387,
-0.33453651
],
[
-0.54778479,
-0.36169619,
-0.19162938
],
[
-0.30939863,
0.01833748,
-0.52631991
],
[
-0.06825622,
0.36969307,
0.17062655
]
] |
[] | null | null | null | null | null | null | 1.174682
| 0.549756
| null |
CO_9136257734074517674174442
|
9136257734074517674174442825369416443047226126182168196327655991200117818065021462575458102384580592597132878489296429530633278576582200254908682292969289
|
196352365225506259080845814063379226876512176814218308227628382518068127318722866385055523248183005982116053730212835617799225892888333886153173300649835
|
[
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] |
[
[
7.19004019,
8.68921196,
3.27469269
],
[
7.10484329,
3.33013721,
3.49489569
],
[
1.79872082,
8.76795171,
3.47065718
],
[
1.84678793,
3.40262202,
3.48874998
],
[
8.37117121,
7.68819869,
5.74223315
],
[
8.54410998,
2.19593698,
5.84576341
],
[
3.32633624,
7.64270463,
5.79266827
],
[
3.16401792,
2.26734097,
5.84927855
],
[
9.74381697,
7.68800189,
1.11032952
],
[
9.57170775,
2.19625925,
1.214389
],
[
4.43739694,
7.64220114,
1.1609752
],
[
4.59932642,
2.26730549,
1.21719907
],
[
5.9651383,
8.76769503,
8.10242449
],
[
5.91687607,
3.40267988,
8.12036305
],
[
0.57360524,
8.68934623,
7.90636818
],
[
0.65832207,
3.33049138,
8.12689375
],
[
7.04425198,
6.04159608,
1.1841194
],
[
7.02034746,
0.53580477,
1.18815542
],
[
1.90162012,
6.05533002,
1.2235523
],
[
1.91200697,
0.85916135,
1.34611863
],
[
8.4758224,
10.49412456,
8.07005121
],
[
8.49328854,
4.96405033,
8.04672978
],
[
3.48347498,
10.39760175,
7.91960043
],
[
3.28851549,
4.94348931,
8.0880269
],
[
5.86172758,
6.05514334,
5.85513238
],
[
5.85136356,
0.85943525,
5.97789566
],
[
0.71957807,
6.04169889,
5.81584641
],
[
0.74364265,
0.53573696,
5.82000788
],
[
9.63958903,
10.4937635,
3.4383156
],
[
9.62130365,
4.96412819,
3.41536887
],
[
4.28130054,
10.39778804,
3.28748
],
[
4.47479858,
4.94335489,
3.45634128
],
[
6.76684056,
7.47547808,
4.71611158
],
[
6.84992983,
1.92335826,
4.72351197
],
[
1.59675239,
7.43126601,
4.75219565
],
[
1.67841273,
1.87636798,
4.67895309
],
[
8.62331616,
9.12504586,
4.54707209
],
[
8.73633782,
3.58451567,
4.54285614
],
[
3.48635384,
9.09359877,
4.54214096
],
[
3.58177702,
3.53922006,
4.50686399
],
[
6.16709363,
7.43109137,
0.12042902
],
[
6.08501544,
1.87633851,
0.04723313
],
[
0.99667758,
7.47539518,
0.0842857
],
[
0.91356464,
1.92327303,
0.09176612
],
[
9.49186222,
9.12504926,
9.17875219
],
[
9.37865741,
3.58449781,
9.1746069
],
[
4.2777591,
9.09373678,
9.17385885
],
[
4.18168997,
3.53935068,
9.13870452
],
[
8.72340591,
6.33316,
0.07955743
],
[
8.68705983,
0.83978316,
0.10293204
],
[
3.57375332,
6.34659604,
0.0873225
],
[
3.22767824,
0.57413179,
0.05801014
],
[
6.86455437,
10.15189079,
9.1908324
],
[
6.79552066,
4.67359701,
9.20225033
],
[
1.64308477,
4.69756355,
9.16336044
],
[
9.39166858,
6.33331552,
4.71128705
],
[
9.42813201,
0.83971804,
4.73460451
],
[
4.18986299,
6.34651293,
4.71919007
],
[
4.53623129,
0.57403287,
4.68974654
],
[
6.12039574,
4.69752011,
4.53160461
],
[
0.89929147,
10.15180543,
4.55909568
],
[
0.9679545,
4.67371463,
4.5704331
],
[
5.41626672,
8.98070801,
2.67487052
],
[
5.40000516,
3.3902833,
2.44507523
],
[
0.15369956,
8.85681688,
2.49939763
],
[
0.20575693,
3.35588272,
2.49970254
],
[
10.105312,
7.59817167,
6.75471145
],
[
10.19587208,
2.14431611,
6.78474204
],
[
4.96178393,
7.66729459,
6.77779466
],
[
4.93160317,
2.19977616,
6.77290146
],
[
8.00990797,
7.59805831,
2.12305933
],
[
7.91936371,
2.14434317,
2.15300692
],
[
2.80191636,
7.66723989,
2.14594646
],
[
2.83168403,
2.19963633,
2.14107346
],
[
7.610166,
8.85688142,
7.13119464
],
[
7.55766093,
3.35579111,
7.13142472
],
[
2.34758488,
8.98095695,
7.30687579
],
[
2.36337151,
3.39043845,
7.0767659
],
[
5.39263749,
6.16964973,
2.16797578
],
[
5.2986746,
0.57678016,
2.06299782
],
[
0.24041132,
6.10817064,
2.13478518
],
[
0.14866555,
0.59311644,
2.12673267
],
[
10.24965598,
10.42637356,
7.21338183
],
[
10.13028801,
4.90654246,
7.12645551
],
[
5.11158038,
10.40252664,
7.08162127
],
[
4.96647419,
4.89211071,
7.11240075
],
[
7.52306193,
6.10825432,
6.76656672
],
[
7.61501702,
0.593351,
6.75845275
],
[
2.37092149,
6.16972491,
6.79973058
],
[
2.46513949,
0.57672752,
6.69461103
],
[
7.86557835,
10.42627219,
2.5816686
],
[
7.98454427,
4.90642252,
2.49477072
],
[
2.65277444,
10.40257626,
2.45007958
],
[
2.79703755,
4.89212538,
2.48059874
]
] |
[
true,
true,
true
] |
O62Ti32
|
O31Ti16
|
A31B16
|
[
"O",
"Ti"
] |
[
0.6595744680851063,
0.3404255319148936
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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,
8,
8,
8,
8,
8,
8
] | 94
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7496"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7112064329960582390722306
|
7112064329960582390722306732382626746380770759801007825164327113879480897656836721740350525647816964348324913562795434170662987781462767934698360531474258
| 2025-04-16T16:08:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.900232
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-149.15615148,
68.02602964,
83.19261238
],
[
149.15615148,
-68.02602964,
-83.19261238
],
[
149.16346971,
-68.05079663,
83.21499348
],
[
-149.16346971,
68.05079663,
-83.21499348
]
] |
[] | null | null | null | null | null | null | 183.862413
| 122.566531
| null |
CO_1166218799652735813462026
|
11662187996527358134620263804277347184586162823723731901035891659962458215065475092058241979031175516280459480085878369938215203928811665396997115283497191
|
4188253794816272701026280684070356114306789207200686173389817252490910595442594890152355981541345224235176414794408412586877568956589800400279551831177872
|
[
[
2.9045445,
0,
0
],
[
1.75037921,
4.20090981,
0
],
[
-0.00001116,
-0.00006046,
4.64855052
]
] |
[
[
2.32745619,
2.10042453,
2.32427521
],
[
0,
0,
0
],
[
1.79339313,
0.81868356,
0.90593401
],
[
2.86151926,
3.3821655,
3.74261636
],
[
0.53405829,
1.28171657,
3.23021024
],
[
1.21630975,
2.91913268,
1.41834018
]
] |
[
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_1074"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7114611726184492696118995
|
7114611726184492696118995897931504671159906838748727543201447325981562625520472538616021432845593649411910813396682638883998759325870614970556102670585878
| 2025-04-16T18:24:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.571214
|
[
[
8.14805961,
-25.24442622,
16.33277295
],
[
-8.14805961,
25.24442622,
-16.33277295
],
[
-10.9894094,
-3.36837639,
0.46253451
],
[
10.9894094,
3.36837639,
-0.46253451
],
[
8.14805961,
-25.24442622,
-16.33277295
],
[
-8.14805961,
25.24442622,
16.33277295
],
[
10.9894094,
3.36837639,
0.46253451
],
[
-10.9894094,
-3.36837639,
-0.46253451
],
[
21.75608355,
24.91747353,
-7.50394242
],
[
-21.75608355,
-24.91747353,
7.50394242
],
[
-11.5242579,
5.34248217,
9.32078463
],
[
11.5242579,
-5.34248217,
-9.32078463
],
[
-21.75608355,
-24.91747353,
-7.50394242
],
[
21.75608355,
24.91747353,
7.50394242
],
[
11.5242579,
-5.34248217,
9.32078463
],
[
-11.5242579,
5.34248217,
-9.32078463
],
[
2.25206982,
5.58196631,
8.26351316
],
[
-2.25206982,
-5.58196631,
-8.26351316
],
[
12.78695574,
10.07213453,
-2.34558284
],
[
-12.78695574,
-10.07213453,
2.34558284
],
[
2.25206982,
5.58196631,
-8.26351316
],
[
-2.25206982,
-5.58196631,
8.26351316
],
[
-12.78695574,
-10.07213453,
-2.34558284
],
[
12.78695574,
10.07213453,
2.34558284
]
] |
[] | null | null | null | null | null | null | 33.919269
| 19.833075
| null |
CO_1152985625634643172600180
|
11529856256346431726001806611290764308933049059355078080662541079108261334212190054890593938615400549031989287730561883313000140560565951946601521554144479
|
181678892185060546479682587728611780573085481355924687047634470810381549169733278836745515125056079793788868514263158104424453783136096695586341455008073
|
[
[
5.41541922,
0,
0
],
[
0.57495663,
5.73489435,
0
],
[
0,
0,
9.70457589
]
] |
[
[
2.30354783,
3.39849311,
3.60032853
],
[
3.68682819,
2.33640128,
6.1042477
],
[
4.90468748,
2.33640323,
1.25192082
],
[
1.08568856,
3.39849144,
8.45265557
],
[
2.01606963,
0.53104599,
1.25195975
],
[
3.97430641,
5.20384863,
8.45261664
],
[
0.79821028,
0.53104388,
6.10420882
],
[
5.19216569,
5.20385069,
3.60036746
],
[
1.91646644,
2.01935381,
4.95217092
],
[
4.07390958,
3.71554065,
4.7524053
],
[
1.19618125,
2.019377,
0.09991405
],
[
4.79419483,
3.71551751,
9.60466195
],
[
3.78643137,
0.8480933,
0.09988259
],
[
2.20394466,
4.88680115,
9.60469342
],
[
4.50671662,
0.84807016,
4.95220244
],
[
1.48365935,
4.8868243,
4.75237384
],
[
0.5464759,
3.48828797,
2.62144812
],
[
5.44390007,
2.24660649,
7.0831281
],
[
3.12970522,
2.24655308,
2.23087085
],
[
2.8606708,
3.48834132,
7.47370527
],
[
0.25899769,
0.62084062,
2.23083983
],
[
5.73137828,
5.11405378,
7.47373623
],
[
2.57319259,
0.62089403,
7.08315907
],
[
3.41718344,
5.11400042,
2.62141715
]
] |
[
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_3126"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7112966874302453535750745
|
7112966874302453535750745176627414813267585959807704100463936641444175956312254230798220593002321333284499601334002643332898777801368797373802717569253259
| 2025-04-16T20:15:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,936.699485
|
[
[
10.76129418,
9.28210174,
24.53527111
],
[
-10.76129418,
-9.28210174,
-24.53527111
],
[
10.76356796,
-9.28718809,
-24.52989087
],
[
-10.76356796,
9.28718809,
24.52989087
],
[
10.76129418,
9.28210174,
-24.53527111
],
[
-10.76129418,
-9.28210174,
24.53527111
],
[
-10.76356796,
9.28718809,
-24.52989087
],
[
10.76356796,
-9.28718809,
24.52989087
],
[
35.57441041,
14.93822234,
-15.82161414
],
[
-35.57441041,
-14.93822234,
15.82161414
],
[
-35.56731613,
14.93941175,
-15.83822342
],
[
35.56731613,
-14.93941175,
15.83822342
],
[
-35.57441041,
-14.93822234,
-15.82161414
],
[
35.57441041,
14.93822234,
15.82161414
],
[
35.56731613,
-14.93941175,
-15.83822342
],
[
-35.56731613,
14.93941175,
15.83822342
],
[
-39.83343369,
15.61113652,
24.51973912
],
[
39.83343369,
-15.61113652,
-24.51973912
],
[
-39.82681507,
-15.60742134,
-24.53129008
],
[
39.82681507,
15.60742134,
24.53129008
],
[
-39.83343369,
15.61113652,
-24.51973912
],
[
39.83343369,
-15.61113652,
24.51973912
],
[
39.82681507,
15.60742134,
-24.53129008
],
[
-39.82681507,
-15.60742134,
24.53129008
]
] |
[] | null | null | null | null | null | null | 49.311536
| 39.788591
| null |
CO_1922943834640081684228213
|
1922943834640081684228213727884548196889207518087187969415288760786211458754166315232138199533437985734730559356196696093968614028286535605142171631112465
|
6961192315583326594856978920161693145744625411203738775633927855866195674607317985129727275220307255650359630480738922414305921613845392894810478966238899
|
[
[
7.01961462,
0,
0
],
[
0.00002649,
4.48259545,
0
],
[
0,
0,
10.72091
]
] |
[
[
2.54428817,
2.65638189,
3.97738116
],
[
4.47535248,
1.8262135,
6.74352895
],
[
6.05397471,
1.82621501,
1.38303106
],
[
0.965666,
2.65638056,
9.33787911
],
[
2.54427516,
0.41508423,
1.38307407
],
[
4.47536549,
4.06751128,
9.33783616
],
[
0.96565293,
0.4150826,
6.74348595
],
[
6.05398772,
4.0675129,
3.97742411
],
[
2.22176155,
1.57839801,
5.47079833
],
[
4.79787916,
2.90419732,
5.25011178
],
[
1.28810522,
1.57841612,
0.11037778
],
[
5.73153555,
2.90417928,
10.61053199
],
[
4.79786615,
0.66289954,
0.11034299
],
[
2.22177456,
3.8196958,
10.61056678
],
[
5.73152248,
0.66288149,
5.47083307
],
[
1.28811811,
3.8197139,
5.25007699
],
[
0.25505485,
2.72656866,
2.89598525
],
[
6.76458586,
1.75602667,
7.8249248
],
[
3.76487024,
1.755985,
2.46450385
],
[
3.25477041,
2.72661039,
8.25640604
],
[
0.25504178,
0.48527088,
2.46446963
],
[
6.76459887,
3.99732445,
8.25644025
],
[
3.25475739,
0.48531261,
7.82495896
],
[
3.76488326,
3.99728272,
2.89595104
]
] |
[
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_3901"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7113787174431586757575504
|
7113787174431586757575504420594869402329930839985280478427666407759057638489895416888902495978928242097973934604258306522552906517647684573300472809434467
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.636527
|
[
[
-0.41931821,
-62.54432069,
20.23048481
],
[
0.41931821,
62.54432069,
-20.23048481
],
[
-12.62536854,
-25.03212952,
3.97567194
],
[
12.62536854,
25.03212952,
-3.97567194
],
[
-0.41931821,
-62.54432069,
-20.23048481
],
[
0.41931821,
62.54432069,
20.23048481
],
[
12.62536854,
25.03212952,
3.97567194
],
[
-12.62536854,
-25.03212952,
-3.97567194
],
[
49.68985731,
57.97871815,
-21.68467216
],
[
-49.68985731,
-57.97871815,
21.68467216
],
[
-9.91709576,
-13.37794269,
37.14665382
],
[
9.91709576,
13.37794269,
-37.14665382
],
[
-49.68985731,
-57.97871815,
-21.68467216
],
[
49.68985731,
57.97871815,
21.68467216
],
[
9.91709576,
13.37794269,
37.14665382
],
[
-9.91709576,
-13.37794269,
-37.14665382
],
[
15.57335623,
62.14877598,
60.13277637
],
[
-15.57335623,
-62.14877598,
-60.13277637
],
[
21.66939215,
50.98103023,
31.13747745
],
[
-21.66939215,
-50.98103023,
-31.13747745
],
[
15.57335623,
62.14877598,
-60.13277637
],
[
-15.57335623,
-62.14877598,
60.13277637
],
[
-21.66939215,
-50.98103023,
31.13747745
],
[
21.66939215,
50.98103023,
-31.13747745
]
] |
[] | null | null | null | null | null | null | 87.86894
| 60.92574
| null |
CO_1312173954840776513205204
|
13121739548407765132052048073354931291850352874980029039008424013380854151887603120982270165472616315314962550070094056823725612033672122084597114863032875
|
6455006444922745848294248352888025125937293975128708518643405370049598027328520229158456669243317563336777315740799690685379788160405158782179182501979568
|
[
[
6.22647931,
0,
0
],
[
2.2505094,
6.23301262,
0
],
[
0,
0,
11.32399638
]
] |
[
[
3.59044915,
3.69367741,
4.20112191
],
[
4.88653978,
2.53933505,
7.1228746
],
[
6.2867968,
2.53933716,
1.46083113
],
[
2.19019216,
3.69367548,
9.8631655
],
[
2.46519461,
0.57717126,
1.46087653
],
[
6.01179434,
5.65584132,
9.8631201
],
[
1.06493749,
0.57716897,
7.1228292
],
[
7.41205147,
5.65584367,
4.20116731
],
[
2.76316268,
2.19474963,
5.77854868
],
[
5.71382624,
4.03826282,
5.54544783
],
[
1.93500779,
2.19477477,
0.11658692
],
[
6.54198121,
4.03823773,
11.20740927
],
[
4.58857168,
0.92175655,
0.11655017
],
[
3.88841725,
5.3112559,
11.20744602
],
[
5.41672664,
0.9217314,
5.77858542
],
[
3.06026223,
5.31128107,
5.54541108
],
[
1.59510974,
3.79127151,
3.05889394
],
[
6.88187919,
2.44174095,
8.26510257
],
[
4.22107555,
2.44168289,
2.60314031
],
[
4.25591338,
3.79132957,
8.72085601
],
[
0.46985518,
0.67476524,
2.60310413
],
[
8.00713375,
5.55824722,
8.72089219
],
[
3.13065881,
0.6748233,
8.26513863
],
[
5.34633011,
5.55818916,
3.05885782
]
] |
[
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_3605"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7115120679609394148838445
|
7115120679609394148838445494421799697138994560379474765680162444805351625896457201352123747787102889249742629965039561735860406065134855025959828214378863
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.320291
|
[
[
-2.4698937,
15.31575828,
-7.02554721
],
[
29.04916358,
-14.76842139,
-5.1124216
],
[
8.39674419,
6.82678164,
-10.78431909
],
[
-20.1745352,
8.69133874,
1.11025475
],
[
-18.50775019,
-2.28091579,
2.23494297
],
[
22.01175765,
9.40019289,
14.88610682
],
[
12.952146,
-22.18630889,
-2.51934359
],
[
-12.05141755,
29.78137871,
-0.26809229
],
[
-5.75043119,
10.02369201,
-3.07935092
],
[
-3.10557317,
5.98902007,
-1.9007281
],
[
2.70406074,
13.78809556,
1.92660749
],
[
6.48578052,
8.62701429,
5.20256938
],
[
-30.98307542,
-11.47382133,
-29.42588808
],
[
-10.09818182,
10.43056345,
-14.275544
],
[
-3.35341829,
-8.66805477,
3.71289675
],
[
29.87315646,
21.61749324,
9.3958271
],
[
18.19574906,
-0.08627179,
13.76674986
],
[
-8.16138067,
-50.22111663,
26.02710569
],
[
-9.90787463,
-21.02117503,
5.21727578
],
[
4.18461021,
-11.76785614,
-9.94473844
],
[
-4.76971351,
14.9803823,
-0.81734623
],
[
-6.89018934,
-12.42311856,
2.04656671
],
[
2.37025894,
-0.57467155,
-0.37359002
]
] |
[] | null | null | null | null | null | null | 57.150494
| 21.839537
| null |
CO_2336388993994292061160767
|
2336388993994292061160767809672556829452526583901797756619154816383609624688417740660851716925149344458737774282266760532020174650036354045551478116416414
|
223132990114522535146842551589215520363250764356727027063829761402985349614507289090112312821315229055023067541931902072084151811421073948400687648005969
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.55170198,
7.05823501,
2.30135699
],
[
4.38740599,
2.29863998,
2.35091602
],
[
1.451809,
7.04918899,
2.240069
],
[
1.42994202,
2.28874601,
2.31278499
],
[
3.00894301,
4.475465,
0.12133299
],
[
2.91583698,
9.25378898,
4.60795802
],
[
0.006005,
4.68532601,
0.04748302
],
[
5.92718102,
0.02346102,
4.64114902
],
[
4.38768502,
5.55881201,
0.95464698
],
[
4.490942,
0.89958598,
0.90880901
],
[
1.553123,
5.54528502,
0.90567898
],
[
1.497311,
0.87585698,
0.86428599
],
[
4.54803203,
8.31281499,
3.85465901
],
[
4.452145,
3.74926802,
3.746091
],
[
1.55234802,
8.36403199,
3.70766701
],
[
1.35527998,
3.73225698,
3.67122702
],
[
2.88809301,
1.37282702,
3.17587499
],
[
0.070158,
6.267559,
3.19655302
],
[
0.00358798,
1.46920502,
3.213738
],
[
3.01479503,
7.96583098,
1.54878201
],
[
2.96696899,
3.11526901,
1.34042698
],
[
0.06214499,
7.96719801,
1.38878902
],
[
5.88654302,
3.28047899,
1.37767402
]
] |
[
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_828"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7118807316310026520656671
|
7118807316310026520656671382334374362409445285055770823164462756098002709645132317859758220778848304532390627193470552410730648179656051082706185254731580
| 2025-04-16T18:14:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.971352
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
4.54471154,
76.56145503
],
[
0,
-4.54471154,
-76.56145503
],
[
0,
-4.53962519,
76.55503233
],
[
0,
4.53962519,
-76.55503233
]
] |
[] | null | null | null | null | null | null | 76.696224
| 51.128579
| null |
CO_1980320379648904539934214
|
1980320379648904539934214942890952216256384632423183668382909664076866216842428609510910672667050613093450404284409639262048504932219952737641127608960359
|
3425869941006327452583640159023451679933456142207877586603072297831039713818811646727299155773339432660670421174004955252989368977790380083105682967643706
|
[
[
4.5688914,
0,
0
],
[
0,
3.06804333,
0
],
[
0,
-0.00009833,
6.08738801
]
] |
[
[
2.2844457,
1.53397244,
3.04369389
],
[
0,
0,
0
],
[
2.2844457,
0.59789729,
1.18634224
],
[
2.2844457,
2.47004766,
4.90104553
],
[
0,
0.93603616,
4.23003729
],
[
0,
2.13190872,
1.85735042
]
] |
[
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_1780"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7120343927137881580116943
|
71203439271378815801169437512100728040167700986652470454005426223763067719381814150302028866160903147380355308065433084666959121720953665204392089160673
| 2025-04-16T16:10:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.543433
|
[
[
-5.73182077,
-22.24420356,
-12.59112138
],
[
5.61083324,
4.2221807,
-7.43686173
],
[
10.39744992,
19.94522349,
18.40196565
],
[
-22.37731595,
-12.8956157,
-9.58720478
],
[
61.99261093,
25.11010348,
1.32258629
],
[
-20.91988228,
-12.90242318,
0.14389354
],
[
-46.86687982,
4.39683698,
14.34060996
],
[
5.71804501,
-9.82547176,
-7.25547471
],
[
15.68242218,
-19.37062188,
-14.00953638
],
[
-4.30389078,
-24.4658116,
1.01521654
],
[
-22.13218545,
17.12813673,
-8.39907403
],
[
25.79284042,
42.99928743,
28.04142609
],
[
-8.83074049,
-17.66572079,
-3.30986619
],
[
15.37347826,
-1.68951577,
27.80376783
],
[
-8.15972948,
15.39886077,
-1.96205087
],
[
-6.73483573,
-22.22510362,
-22.56017184
],
[
-4.23765636,
-4.61211414,
-4.55705299
],
[
-1.24479411,
40.74980596,
-12.19513612
],
[
-2.65977393,
-10.20922767,
-0.89157045
],
[
32.73949719,
-1.4334852,
10.74581117
],
[
-0.57360105,
11.39071884,
-43.9749397
],
[
-23.6669566,
4.63189274,
-5.20743886
],
[
-6.38037368,
-17.31714974,
29.79015193
],
[
11.5132528,
-9.11657569,
22.33207049
]
] |
[] | null | null | null | null | null | null | 66.898059
| 29.847144
| null |
CO_1020911280473407243173401
|
10209112804734072431734015406389269233432509976298350232477675970381448928938959907279775973691397517882801876650437902867228988688821571147550764451642174
|
10811600945758899118044808093717239222437480529964906017275261103313945019186822726861575179131309418720809720382322521561056118049953784858720400042502802
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43802999,
7.03931501,
2.36183798
],
[
4.42062398,
2.25127798,
2.41156402
],
[
1.497963,
6.90864798,
2.32957499
],
[
1.46910802,
2.37405202,
2.17071201
],
[
2.930052,
4.62617399,
0.01888702
],
[
2.98785001,
9.29669901,
4.59416199
],
[
0.06270697,
4.66870201,
4.57109802
],
[
5.91995903,
0.01613901,
0.062702
],
[
4.34434302,
5.62671,
0.99613998
],
[
4.47814099,
1.04845597,
0.82364698
],
[
1.54091499,
5.41956097,
1.044091
],
[
1.43751799,
0.85818299,
0.831768
],
[
4.49251398,
8.43811501,
3.79851098
],
[
4.40154698,
3.812823,
3.59671098
],
[
1.559118,
8.27534898,
3.85802098
],
[
1.47999198,
3.80848301,
3.72712698
],
[
2.979527,
6.08999003,
3.33141299
],
[
2.93021297,
1.23292002,
3.16080699
],
[
0.030202,
6.15388701,
3.34524701
],
[
5.87122101,
1.40401398,
3.12791
],
[
2.97102498,
7.95811097,
1.69491197
],
[
2.993863,
3.14596902,
1.38995099
],
[
0.03738801,
7.89898399,
1.37537999
],
[
0.00642897,
3.22748703,
1.28969201
]
] |
[
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_176"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7122334747875345311635496
|
7122334747875345311635496915338600390427222948397654445288195390270309933943521936314622664716573188167036472146679134991588749335680990572563492499926639
| 2025-04-16T16:24:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,908.70436
|
[
[
-21.86778003,
17.55988047,
-2.22284615
],
[
21.86778003,
-17.55988047,
2.22284615
],
[
-21.8294332,
-17.56875873,
2.25054462
],
[
21.8294332,
17.56875873,
-2.25054462
],
[
-21.89082589,
17.572229,
2.21402395
],
[
21.89082589,
-17.572229,
-2.21402395
],
[
21.8463712,
17.5772944,
2.26273233
],
[
-21.8463712,
-17.5772944,
-2.26273233
],
[
162.18785976,
-31.05792905,
70.69962832
],
[
-162.18785976,
31.05792905,
-70.69962832
],
[
-162.18897217,
-31.09232315,
70.75823675
],
[
162.18897217,
31.09232315,
-70.75823675
],
[
-162.13776605,
31.09329569,
70.78333952
],
[
162.13776605,
-31.09329569,
-70.78333952
],
[
162.12029634,
31.1033424,
70.7674859
],
[
-162.12029634,
-31.1033424,
-70.7674859
],
[
42.43751,
-20.09382542,
17.97958317
],
[
-42.43751,
20.09382542,
-17.97958317
],
[
42.45251708,
20.10373227,
-17.92308798
],
[
-42.45251708,
-20.10373227,
17.92308798
],
[
42.42603605,
-20.08063034,
-17.96590537
],
[
-42.42603605,
20.08063034,
17.96590537
],
[
-42.43019177,
-20.09600831,
-18.01090593
],
[
42.43019177,
20.09600831,
18.01090593
]
] |
[] | null | null | null | null | null | null | 179.662804
| 86.013401
| null |
CO_2475918070440417315346255
|
2475918070440417315346255619588948749846238800370726748691758385325836795479871003933795548343015089431234858034439777085307344141234750706700444461284336
|
12512762306793931707145768528492335877073425908342712924580415867952439160070659827410319509610553847954231707062508468748570754871905132166073083004013635
|
[
[
7.02867211,
0,
0
],
[
0.00002302,
3.20598532,
0
],
[
0,
0,
10.69708959
]
] |
[
[
2.54756911,
1.89986394,
3.96854395
],
[
4.48112571,
1.30612142,
6.7285458
],
[
6.06178486,
1.30612252,
1.37995814
],
[
0.96690996,
1.89986295,
9.31713171
],
[
2.54755775,
0.29687134,
1.38000106
],
[
4.48113707,
2.90911408,
9.3170888
],
[
0.9668986,
0.29687014,
6.72850289
],
[
6.06179621,
2.90911528,
3.96858686
],
[
2.22462712,
1.12888192,
5.45864298
],
[
4.80406769,
2.0771034,
5.23844677
],
[
1.28976607,
1.12889485,
0.11013252
],
[
5.7389288,
2.07709052,
10.58695692
],
[
4.80405639,
0.47411074,
0.11009782
],
[
2.22463843,
2.73187463,
10.58699162
],
[
5.73891749,
0.47409781,
5.45867768
],
[
1.28977727,
2.73188756,
5.23841207
],
[
0.25538181,
1.95006199,
2.88955079
],
[
6.77331301,
1.25592332,
7.80753896
],
[
3.7697268,
1.25589345,
2.45902809
],
[
3.25896801,
1.95009191,
8.23806151
],
[
0.2553705,
0.34706934,
2.45899395
],
[
6.77332431,
2.85891603,
8.23809564
],
[
3.25895671,
0.3470992,
7.80757304
],
[
3.76973811,
2.85888616,
2.88951666
]
] |
[
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_4249"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7126128823159318804329436
|
712612882315931880432943659267778135651807462827782601256585132874223960318969665365623531578784264854062555257619776976477940476041719631683368368783032
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,922.779114
|
[
[
-1.05388528,
-0.6815195,
1923.08957255
],
[
1.05388528,
0.6815195,
-1923.08957255
],
[
1.00834621,
0.70977771,
-1788.11581587
],
[
-1.00834621,
-0.70977771,
1788.11581587
],
[
-0.04036891,
0.00034994,
-23.7409147
],
[
0.04036891,
-0.00034994,
23.7409147
]
] |
[] | null | null | null | null | null | null | 1,923.089982
| 1,244.982391
| null |
CO_5157518912712817716568173
|
5157518912712817716568173966088411454709402885498123612527255675600770198283419760133939326883490416906960258731512745362260074497435414453262291997746219
|
847089310716556940687587876041312534197808372957945747138395056878926610386266375318812164012131800512490329083075130584534753325752765764732163360921587
|
[
[
5.73514772,
0,
0
],
[
-0.00000744,
2.17540056,
0
],
[
-2.86760825,
-1.08780354,
6.32954162
]
] |
[
[
-0.00024505,
1.63161198,
1.58238513
],
[
2.86777715,
-0.54401524,
4.747156
],
[
0.00006089,
0.54383283,
1.03103052
],
[
2.86747104,
0.54376386,
5.29851066
],
[
-0.00002486,
-0.54389275,
4.19580134
],
[
2.86755668,
1.63148938,
2.13373985
]
] |
[
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_7107"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7126309817992526864117290
|
7126309817992526864117290430587797772465441455414724682360528868187848630552903817370620121919216992256730201915771328503206951957960602092878564346203501
| 2025-04-16T17:32:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.010845
|
[
[
-13.70024959,
25.07571672,
-23.43795265
],
[
-27.09851673,
-25.85771753,
-19.11787926
],
[
-6.80358883,
-12.74739147,
45.17263444
],
[
32.80701871,
18.86748063,
0.23499263
],
[
24.10363948,
-13.7411083,
52.7650174
],
[
55.96439067,
8.45781525,
24.37981954
],
[
-36.37801597,
3.04768558,
-7.96615503
],
[
-51.78932323,
4.99337913,
23.71411175
],
[
39.30110388,
7.52977991,
-18.12596057
],
[
25.13770398,
-8.90667876,
-21.27013962
],
[
-19.3725528,
-49.85837797,
16.19838761
],
[
-18.56465845,
13.54674308,
32.08652271
],
[
-25.49420226,
29.83066778,
-70.5585683
],
[
-14.80508927,
-20.43659663,
-49.46391791
],
[
38.17489754,
31.53176962,
14.3202085
],
[
20.28884126,
40.0561129,
23.44088413
],
[
8.76488404,
-9.05845707,
13.89187924
],
[
0.57043882,
-2.99053949,
12.7081981
],
[
8.09545428,
-19.52261706,
3.845869
],
[
-17.96814432,
9.32767591,
40.84436144
],
[
-62.11549455,
4.87798163,
-44.91034198
],
[
-25.080873,
-10.59867839,
-44.58767835
],
[
70.088401,
-0.29190797,
-26.6188902
],
[
-4.12607199,
-23.13272362,
22.4545903
]
] |
[] | null | null | null | null | null | null | 80.736204
| 46.972768
| null |
CO_1278923509552856330715320
|
12789235095528563307153203991284745288917762656352607852190166382111196110400617312549627947754477154204289648108601629650501054921510033872320618394254259
|
4274839626449654348428079948894441762718056737963463674101920768609454754237503119418927684408619246468603552667255436017941643157006342560336332881541639
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.75894201,
6.50901099,
1.27786802
],
[
3.77795699,
2.818518,
1.26754599
],
[
0.04959502,
6.74965101,
1.144042
],
[
-0.03985202,
2.92881002,
1.16490699
],
[
5.73375023,
2.99131321,
3.57107382
],
[
5.71513425,
-0.94049678,
3.56972781
],
[
1.89516423,
2.7569142,
3.62422582
],
[
1.92229822,
-1.09374476,
3.6356008
],
[
3.50020201,
4.669168,
0.82541602
],
[
3.64873799,
0.88770299,
1.05022798
],
[
0.10342399,
4.92866102,
0.718472
],
[
0.09095102,
1.02615602,
0.64360299
],
[
-1.4856228,
4.78145724,
4.1684308
],
[
5.72912421,
1.10365223,
4.14238184
],
[
1.5804122,
4.5987452,
4.12659479
],
[
1.88031721,
0.76168625,
4.02559083
],
[
3.7525042,
3.00409723,
3.21453779
],
[
3.83022023,
-1.22863977,
3.22081082
],
[
-0.00157076,
2.82228622,
3.14577079
],
[
0.03693424,
-0.9522198,
3.13016281
],
[
5.81007098,
6.62958699,
1.693817
],
[
5.72067701,
3.14897199,
1.69803301
],
[
1.829577,
6.62519101,
1.787266
],
[
1.88131598,
2.98504801,
1.59164298
]
] |
[
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_4677"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7123783963371375592626682
|
7123783963371375592626682403843645979150697074396720879811855821319584138799185034134010710862459030273589072799709638755229759887338031178663043869302903
| 2025-04-16T18:52:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.447695
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-35.61280622,
16.55034485,
16.65248442
],
[
35.61280622,
-16.55034485,
-16.65248442
],
[
35.59818391,
-16.50848585,
16.60997452
],
[
-35.59818391,
16.50848585,
-16.60997452
]
] |
[] | null | null | null | null | null | null | 42.655493
| 28.421987
| null |
CO_5634280815235912026316313
|
5634280815235912026316313430516418796412235527464023596596270188384751134245959812245204498049179198513817066060879414291233602539429683249570734001451203
|
7260823745434244153886857432040636241093249062203530749337613701829753887917273889444229232206894237483885023192267240814081162003241443092340312970225412
|
[
[
2.90076651,
0,
0
],
[
0.67794695,
4.49422019,
0
],
[
-0.00000426,
-0.000059,
4.55797539
]
] |
[
[
1.78935434,
2.24708051,
2.27898764
],
[
0,
0,
0
],
[
1.58250417,
0.87584577,
0.88828224
],
[
1.99620451,
3.61831526,
3.66969299
],
[
0.20684832,
1.37121084,
3.16727085
],
[
0.47109396,
3.12295028,
1.39070438
]
] |
[
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_1464"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7123754927003961637795923
|
7123754927003961637795923132743127779666342056602354599091034659350558866906508712201128131307515561360662996879521583672194034220133816379165856898025972
| 2025-04-16T17:31:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.075829
|
[
[
-11.31846772,
-15.4683064,
76.38072598
],
[
-15.18585765,
-2.10799451,
-58.01238435
],
[
27.82971035,
-21.83698218,
-25.90777614
],
[
-33.47147422,
34.38005288,
28.02511776
],
[
-18.32080144,
-3.13043132,
1.92110154
],
[
62.34043339,
30.22202166,
39.112357
],
[
-18.94412531,
0.56670269,
-77.12562516
],
[
8.22518729,
32.68126673,
69.39323145
],
[
30.6523379,
26.10097997,
-22.09765148
],
[
-0.1761325,
9.23938911,
-6.51491303
],
[
15.68466794,
-3.89417166,
2.08310153
],
[
34.36611602,
31.36216459,
44.21520073
],
[
-31.49612325,
-58.1901332,
-17.81540736
],
[
-30.87999135,
16.45203256,
-2.76518077
],
[
7.75095487,
-16.15990065,
-5.28183778
],
[
28.76781336,
-16.74624207,
-11.80208207
],
[
6.25560812,
-16.67203199,
19.94560119
],
[
3.66649018,
20.82525686,
-18.58879577
],
[
-7.76151234,
-51.05951494,
-28.70757497
],
[
-24.70684216,
-0.93937623,
-1.83297556
],
[
-15.89532733,
30.92439026,
-2.05260437
],
[
-21.05485538,
-15.93898446,
5.18421095
],
[
3.67219913,
-10.6101733,
-7.75583142
]
] |
[] | null | null | null | null | null | null | 79.558008
| 43.585697
| null |
CO_5353856767449668745442385
|
5353856767449668745442385808184495217947544268197219083424342186455129868655817212131728319468216587326337852955922022330762738329701341958760408849633818
|
7827189471573527749866361128350017687634996842683399945203076783895258574470127488529302124620894343155260033165550734419815325280078626992957227543421657
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.90175699,
3.21385801,
3.421389
],
[
3.377161,
2.25913298,
5.85599499
],
[
4.31212999,
2.17032402,
1.45744702
],
[
0.82783399,
3.26252999,
7.82097898
],
[
2.10097402,
0.28821602,
1.31002998
],
[
3.091118,
5.16708702,
7.85473699
],
[
0.79765702,
0.47278003,
5.98151001
],
[
4.56565998,
4.88540702,
3.374572
],
[
1.604466,
1.84890102,
4.83602002
],
[
3.59834402,
3.48304101,
4.47728399
],
[
4.708013,
3.08717399,
9.20481299
],
[
3.30838801,
0.92114403,
0.04925402
],
[
1.79259,
4.70769999,
9.11091599
],
[
4.36369699,
0.63065302,
4.84542901
],
[
1.05136899,
4.69905001,
4.47888602
],
[
0.175122,
3.37468302,
2.53051503
],
[
5.03253698,
2.10891401,
6.71590098
],
[
2.754366,
1.75651498,
2.450328
],
[
2.51959101,
3.73413699,
6.92388299
],
[
0.32787801,
0.72511799,
1.924652
],
[
5.04646101,
4.70001702,
7.21037701
],
[
2.33132699,
1.13980599,
7.04757701
],
[
2.930509,
4.52527598,
2.32846298
]
] |
[
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_2771"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7127360281909716774828905
|
7127360281909716774828905979430542722444155974708812845721697901781979696805419847800686969420398283258534571048020838258175158735046899767043061758134908
| 2025-04-16T20:09:21
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.717919
|
[
[
-0.14222847,
-0.30743968,
302.91890409
],
[
0.14222847,
0.30743968,
-302.91890409
],
[
0.10166364,
0.15354841,
-105.64257103
],
[
-0.10166364,
-0.15354841,
105.64257103
],
[
-0.04064864,
-0.01073925,
2.05145714
],
[
0.04064864,
0.01073925,
-2.05145714
]
] |
[] | null | null | null | null | null | null | 302.919093
| 136.871238
| null |
CO_3341564501885143076003478
|
3341564501885143076003478313309988927726579714063465595440561249829208288280304428316885753215311792721872263215924091470720850317708029960259643510946342
|
5415552226812397527765351756609237198608105250544229664801981519636284125503325147311325508354376873152643639579442709685197092778133128084339644278769470
|
[
[
4.19867552,
0,
0
],
[
-0.0000072,
3.10336904,
0
],
[
-2.09936346,
-1.55172512,
4.76676906
]
] |
[
[
-0.00018132,
2.32764106,
1.19169199
],
[
2.09948598,
-0.77599713,
3.57507636
],
[
0.00004379,
0.77583491,
0.7764676
],
[
2.09926072,
0.77580896,
3.99030075
],
[
-0.00001879,
-0.77583193,
3.15985197
],
[
2.09932325,
2.3274757,
1.60691643
]
] |
[
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_6815"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7130168509075602139938327
|
7130168509075602139938327741966837335733259089480137324366486947852835637659614389498018871383514022451299693263445304540957161412089405707375403044085490
| 2025-04-16T16:54:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.487143
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-76.04086502,
42.79555415,
45.709351
],
[
76.04086502,
-42.79555415,
-45.709351
],
[
76.04770052,
-42.82505075,
45.73721029
],
[
-76.04770052,
42.82505075,
-45.73721029
]
] |
[] | null | null | null | null | null | null | 98.534918
| 65.679605
| null |
CO_4184138503907147007144726
|
4184138503907147007144726174237771937575159672841803259404149693964490182156463495576735303415409208349096980632138616681789991771647581386735463098800687
|
10945855606761269688849588498202425868049021788377453988871074534609710845692278168040676144298009240050330069340381416110023906703094714111200030447733281
|
[
[
2.75200926,
0,
0
],
[
0.64318044,
4.26374736,
0
],
[
-0.00000404,
-0.00005597,
4.32423306
]
] |
[
[
1.69759258,
2.13184561,
2.16211648
],
[
0,
0,
0
],
[
1.50135011,
0.8309306,
0.8427293
],
[
1.89383504,
3.43276063,
3.48150361
],
[
0.19624071,
1.30089233,
3.0048467
],
[
0.44693529,
2.96279898,
1.31938621
]
] |
[
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_1433"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7130785474746652141865428
|
7130785474746652141865428943112188932692046931151849517967790619345718009662565337351790230992875612548842001038328031003691976479927609809377845714203801
| 2025-04-16T18:55:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.810601
|
[
[
-26.15318665,
29.20725275,
30.5210797
],
[
3.85974272,
-3.88522346,
-2.13176801
],
[
33.1638876,
16.44571489,
-18.97572099
],
[
4.67489925,
-37.38754452,
14.78931946
],
[
26.28394797,
5.40717724,
-9.91237322
],
[
-22.20663335,
-4.84702297,
15.03291062
],
[
-17.18170071,
-15.96590632,
-23.5553159
],
[
12.67577002,
14.06992878,
-65.14578715
],
[
17.91483232,
-11.27742723,
41.41410066
],
[
8.63538206,
12.27055656,
69.83735855
],
[
-3.22761025,
-14.24939168,
-14.34254769
],
[
10.56272426,
-16.3570153,
-33.06160817
],
[
5.64720724,
19.82713234,
37.69850345
],
[
-12.07991359,
20.67107878,
30.70330618
],
[
1.42867858,
7.85725724,
-5.08390461
],
[
21.28925344,
3.18382713,
-39.7348765
],
[
-20.20196074,
-30.86795085,
2.83107233
],
[
-24.90424363,
2.08054774,
-19.6687354
],
[
44.90794929,
26.90320021,
-22.92639492
],
[
5.83605916,
1.22516953,
22.92079781
],
[
-35.72536312,
-3.0839755,
4.33866965
],
[
-41.08828159,
-0.01996064,
-1.7679379
],
[
37.70241427,
-3.45445226,
4.74790576
],
[
-31.81384775,
-17.75297219,
-18.52806077
]
] |
[] | null | null | null | null | null | null | 71.431037
| 38.076433
| null |
CO_2225705742470614562552049
|
2225705742470614562552049830479893456838461402698120078856110341290182710460381806740706850975752758554130664878907355560145766446984891687941953995274385
|
3658222039770798509726632467147615027634878469540863586985153976759325556916872438493304866030030006406759033580338476121568631353094549659135729675524525
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81931997,
6.52541601,
1.20067498
],
[
3.79170401,
2.85297702,
1.22843403
],
[
-0.01289499,
6.70687798,
1.23441902
],
[
-0.04007697,
2.93758801,
1.202636
],
[
5.70052822,
2.87353021,
3.6828068
],
[
5.7616012,
-0.94570076,
3.6158908
],
[
1.92968125,
2.85391821,
3.64446679
],
[
1.89859023,
-1.01643477,
3.7332948
],
[
3.61808202,
4.762198,
0.69164102
],
[
3.69279697,
0.86350699,
0.66799103
],
[
0.04299798,
4.80007698,
0.78926702
],
[
-0.03975899,
1.00753401,
0.857893
],
[
5.77409724,
4.72443025,
3.84552679
],
[
5.74036823,
0.89039824,
3.93385182
],
[
1.82927521,
4.68842624,
4.04390481
],
[
1.79071322,
0.92621121,
4.20839882
],
[
3.85985321,
3.0397642,
3.24081679
],
[
3.83988423,
-1.03425878,
3.25940181
],
[
-0.07586375,
2.6156262,
3.22265479
],
[
0.00428221,
-0.99324379,
3.12839679
],
[
5.72595,
6.64965201,
1.550474
],
[
5.76770801,
2.94487399,
1.54823103
],
[
1.846775,
6.699902,
1.60123802
],
[
1.99000597,
3.00241799,
1.73250901
]
] |
[
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_4675"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7135913165035532154205150
|
71359131650355321542051500174255309847130695826720796289047047102907352719124317894826292308402810303798713000539636375601095542121003050272955892655623
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.228583
|
[
[
23.46767292,
-7.06946339,
13.10074819
],
[
8.9301026,
19.67450748,
10.06723703
],
[
-27.00259007,
1.12942463,
23.34259252
],
[
-3.48639761,
27.47393291,
27.03519284
],
[
14.050234,
44.75940315,
-0.68683688
],
[
33.29412429,
-70.66075686,
-42.5676558
],
[
-10.1425176,
48.49547883,
-2.26082236
],
[
-16.18061667,
-88.60831794,
-25.72026765
],
[
3.09895482,
-4.01542505,
-7.44590081
],
[
-15.66460934,
0.96920181,
-9.40308247
],
[
3.42944037,
-22.03166223,
-6.55000674
],
[
-8.46142538,
22.26975424,
11.4539728
],
[
-8.02111822,
61.31691929,
51.45079889
],
[
5.35044395,
-21.50433469,
-10.07734687
],
[
30.59810941,
22.10324859,
42.18777587
],
[
-21.18311924,
-30.53682148,
-33.20870612
],
[
-27.50859259,
-22.25605548,
18.95993023
],
[
-19.96105617,
-4.19134775,
14.06569605
],
[
21.95605267,
-36.7847617,
-22.17139977
],
[
3.56288147,
54.6025057,
-37.97945502
],
[
13.81571022,
11.30744166,
-27.69391138
],
[
-25.50099558,
-17.10236945,
7.12627342
],
[
-15.03177726,
11.04475029,
-23.65762336
],
[
36.59108221,
-0.38525989,
30.6328042
]
] |
[] | null | null | null | null | null | null | 93.673788
| 42.311913
| null |
CO_1450161738679627536857272
|
145016173867962753685727253537349200656589826113028310745596707024585706462296400808848530118274398343652897226148167675989507551263360844797120472313716
|
12733403686857641059532274892225580983570370347416978187596865575272095528234407552820214672231950274396054994998621301793830336594544430799344115674275858
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.47809802,
7.04703502,
2.28147998
],
[
4.41765699,
2.265647,
2.293028
],
[
1.53628998,
6.90715998,
2.32096798
],
[
1.45746601,
2.24620301,
2.26413201
],
[
2.971019,
4.610038,
0.05035598
],
[
2.91438602,
0.06863,
0.11928502
],
[
5.90873697,
4.595137,
4.60087699
],
[
0.01069102,
0.047012,
0.004613
],
[
4.47669502,
5.51230299,
0.95335298
],
[
4.44804499,
0.847225,
0.98074801
],
[
1.49259502,
5.57470199,
0.95817299
],
[
1.502411,
0.905975,
0.926503
],
[
4.46393899,
8.34961498,
3.63916698
],
[
4.44455999,
3.82645302,
3.689152
],
[
1.36803601,
8.45490999,
3.66064702
],
[
1.55572201,
3.83372301,
3.76816102
],
[
3.07464698,
6.16255002,
3.19775901
],
[
2.97189097,
1.44763501,
3.19467402
],
[
5.87918301,
6.23673199,
3.39546403
],
[
0.040257,
1.37128098,
3.30643101
],
[
2.88962302,
7.963946,
1.44265101
],
[
3.046082,
3.22810802,
1.396378
],
[
0.099922,
7.89452699,
1.43876399
],
[
5.82993402,
3.07999998,
1.25420797
]
] |
[
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_184"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1261967902026472509051546
|
12619679020264725090515462237810247829943281666493380593827807413156992201248560900819579487198395283261111418720581808091367474590656330617595405076941753
| 2025-04-16T16:06:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.842478
|
[
[
23.62018594,
-5.91521572,
-12.25451382
],
[
25.03285008,
1.48913412,
-22.78973553
],
[
-14.3448846,
-7.50798631,
-1.49105797
],
[
-4.45885254,
-6.27140596,
-19.92154768
],
[
-16.89047139,
26.10155359,
25.15076627
],
[
-3.48528521,
-5.18375625,
-10.83252379
],
[
8.87595792,
22.50671997,
25.39020878
],
[
2.70828666,
-0.2358253,
-10.12827298
],
[
-26.77271862,
-18.82883284,
-27.73570045
],
[
-9.45168582,
1.71750813,
5.05773841
],
[
42.32009042,
33.01909854,
11.2368907
],
[
2.87012584,
-10.86397934,
-1.17399824
],
[
3.23136025,
-5.23042187,
29.48114515
],
[
-11.26738759,
34.60953249,
14.84724216
],
[
-8.68282402,
-16.46051898,
22.54480802
],
[
9.27360117,
25.03520087,
1.61788044
],
[
-38.31184373,
-16.39720216,
16.26611186
],
[
4.28342645,
-4.42517219,
-6.17196005
],
[
9.12697207,
-7.22322868,
-9.99506291
],
[
-12.95024991,
-4.27864106,
-18.40606559
],
[
2.29517429,
8.465546,
18.28391668
],
[
-7.57012079,
-13.00939712,
-25.24015132
],
[
20.54829312,
-31.11270339,
-3.73610344
]
] |
[] | null | null | null | null | null | null | 54.840848
| 26.99818
| null |
CO_4771522687386064892988064
|
4771522687386064892988064643150474318102296274365538611258564356456914061354395236181734420589545404370734642953208980214728680135175336492117939570308190
|
6800732518816755026874610306605515223133332572439464838405090625411153871813549819213512635568676204754820451533117508065879185164814418026010286067134002
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50980701,
7.09353002,
2.329936
],
[
4.43049398,
2.30527602,
2.308075
],
[
1.422862,
7.01258299,
2.21768999
],
[
1.46498499,
2.28434902,
2.43860699
],
[
3.00346899,
4.47302999,
0.15007499
],
[
2.99813298,
0.02922403,
0.03978699
],
[
5.89108198,
4.53954,
4.550062
],
[
0.05981798,
0.05215502,
4.62392298
],
[
4.44294499,
5.62196201,
0.94619401
],
[
4.51614402,
0.886888,
0.89482799
],
[
1.37471402,
5.44638597,
0.875987
],
[
1.46865102,
0.96900499,
0.88689599
],
[
4.42418502,
8.45428101,
3.6396
],
[
4.37386101,
3.68345102,
3.67620002
],
[
1.57849398,
8.49584899,
3.62452702
],
[
1.48084099,
3.645557,
3.71331498
],
[
3.05789201,
1.451361,
3.216658
],
[
0.00950699,
6.12725998,
3.26285401
],
[
5.880914,
1.47526198,
3.28166599
],
[
2.99263102,
7.87264398,
1.49616898
],
[
2.90786899,
3.08346001,
1.28121099
],
[
0.05570898,
8.01126498,
1.507638
],
[
5.794161,
3.38976801,
1.44612702
]
] |
[
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_918"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262062322368161973249629
|
12620623223681619732496291393799902213277128309621998032910520966393929498795062478959287077253454558806557501417674357653611203389238837115177773251584643
| 2025-04-16T16:10:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.657253
|
[
[
44.94513473,
20.40134211,
-10.1632407
],
[
21.89681485,
-29.17269103,
31.72127216
],
[
-32.42202467,
69.16222664,
15.68777439
],
[
-21.78153626,
-57.90567653,
34.74703135
],
[
-7.42154662,
-24.17202849,
-59.4082294
],
[
-3.65992054,
9.60983785,
-1.08189151
],
[
33.22278284,
-7.35299651,
-1.4902955
],
[
4.46836047,
-1.96638183,
46.31174904
],
[
-26.46837124,
27.49341762,
-2.26354377
],
[
16.95932926,
-15.0594409,
7.21981447
],
[
14.13898257,
11.66822137,
31.27142931
],
[
0.29935191,
7.65353811,
-13.98285942
],
[
-8.50492142,
-45.9877281,
10.57265886
],
[
21.80363082,
5.65411267,
-28.53792776
],
[
-28.22843117,
20.75593722,
3.42806919
],
[
-40.54106361,
-25.22694236,
22.60880348
],
[
10.6511999,
10.94408721,
-55.46388703
],
[
-38.54234485,
-16.02842557,
-1.62777341
],
[
35.5274022,
21.37282478,
6.88170973
],
[
-0.1818975,
2.0962615,
-12.21501268
],
[
-15.00323932,
6.41292775,
17.89487168
],
[
29.14855344,
1.91424509,
-57.86075298
],
[
-10.30623871,
7.7333521,
15.75023051
]
] |
[] | null | null | null | null | null | null | 77.978892
| 41.429354
| null |
CO_4014094021922560835101244
|
4014094021922560835101244373467976853839115125819561618104801884177546347747838265573688783344599092824223747420422844063860933446673117258026719307416522
|
1585008066143802742784467262186416419808186257335997270007985396284077316661968000868672333462400478536548830475426305184011011868338445459530737614813227
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.70557502,
6.56069102,
1.30392301
],
[
3.79390401,
2.862766,
1.075285
],
[
-0.03631997,
6.51295701,
1.24326602
],
[
0.08903502,
2.92807198,
1.03434499
],
[
5.57576023,
2.9899202,
3.64995881
],
[
5.7133832,
-0.94588878,
3.71290179
],
[
1.93962221,
2.93573224,
3.63195482
],
[
1.86165223,
-0.9366078,
3.63428384
],
[
3.97627897,
4.68867998,
0.84038898
],
[
3.44604601,
0.97664101,
0.72535199
],
[
-0.20911497,
4.74987901,
0.67781102
],
[
0.11455698,
0.86276,
0.874731
],
[
5.87526921,
4.8023082,
4.00221882
],
[
5.72606224,
0.95573221,
4.0723428
],
[
2.12865422,
4.71643025,
4.1481278
],
[
2.10218425,
1.0108792,
3.94293081
],
[
3.79897724,
2.82376124,
3.43491382
],
[
3.86345225,
-0.81016476,
3.2334898
],
[
-0.07306477,
-1.10114176,
3.20512479
],
[
5.67593597,
6.64729802,
1.66250997
],
[
5.859325,
2.75731098,
1.66260703
],
[
1.82141899,
6.27368401,
1.83583198
],
[
1.92044298,
3.02732102,
1.55748798
]
] |
[
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_6250"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262924359507752400248668
|
1262924359507752400248668286473474009302890384072275414338548392885212256775748143148738840812800975541108859752960377099708344724925628758328057854446006
| 2025-04-16T17:19:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.342681
|
[
[
13.69579998,
5.40977266,
-6.82210101
],
[
-1.93890024,
-6.8655693,
5.71304274
],
[
-13.88064312,
9.83684094,
-9.05808645
],
[
-5.60856653,
-7.34346055,
6.05360303
],
[
-12.93795036,
-1.60444046,
15.00689136
],
[
-3.46525463,
-7.72479548,
7.80509247
],
[
11.05152973,
12.6980673,
-5.65181794
],
[
19.32746136,
-11.58307613,
-15.28922827
],
[
-10.84647425,
-4.62603685,
-4.94061272
],
[
-22.66883888,
11.10632503,
28.6589923
],
[
14.52723708,
-2.94521022,
-2.28002027
],
[
19.45829969,
10.83626672,
17.99117631
],
[
-10.04098675,
2.73272467,
20.96443494
],
[
-1.29723861,
15.33303234,
-5.92742438
],
[
-1.74329663,
-41.18965135,
0.87957866
],
[
3.96537324,
0.66276242,
-16.94472818
],
[
-9.75350771,
29.78680085,
-24.48787105
],
[
5.75090684,
-17.41148127,
12.63471538
],
[
-4.25722515,
13.30751772,
-17.69702259
],
[
-4.06366485,
-12.9299747,
-3.111779
],
[
-0.10867411,
-22.57368175,
30.02093306
],
[
-0.82257952,
23.48494698,
-30.02792938
],
[
15.65719342,
1.6023275,
-3.48983958
]
] |
[] | null | null | null | null | null | null | 41.235908
| 22.414361
| null |
CO_6526812213992850917366405
|
6526812213992850917366405565725719384814082242224481843185332258429593991028317035663712935508047710475085544548845516688887540117411273214265408021982100
|
6489329312141992132336195417645816983819952483634145727809438165586788099385175445133788931352012522935850037613989894260588899303820303509246796870030478
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50325601,
6.97745001,
2.30831397
],
[
4.49679301,
2.30394398,
2.34876598
],
[
1.46693702,
7.04989999,
2.307375
],
[
1.49043,
2.29448901,
2.277912
],
[
3.00498302,
4.54536698,
0.05350897
],
[
2.94860601,
9.25469398,
4.52518501
],
[
0.029063,
4.65705201,
0.02717902
],
[
5.864475,
0.06948399,
0.05372001
],
[
4.43117598,
5.59630797,
0.90281698
],
[
4.47552199,
0.935389,
0.82578602
],
[
1.43850602,
5.60169299,
0.93706099
],
[
1.41516602,
0.91015201,
0.89286802
],
[
4.46617698,
8.34955498,
3.69736499
],
[
4.41288502,
3.690077,
3.764224
],
[
1.46911501,
8.52491701,
3.66940702
],
[
1.48209101,
3.74104598,
3.78679103
],
[
3.00633502,
1.317236,
3.24652899
],
[
5.89881099,
6.08822501,
3.25642302
],
[
0.01224199,
1.40449902,
3.27234702
],
[
2.95894698,
7.88725102,
1.50277401
],
[
2.95784402,
3.26469501,
1.36725701
],
[
5.92509099,
7.84516899,
1.48971302
],
[
5.87111602,
3.26163801,
1.45921902
]
] |
[
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_805"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262218389266178626216796
|
12622183892661786262167962483582154820445898084728187129982339608134473022758540771577551568129290432746237732704840998657417618538912461684564882116267067
| 2025-04-16T16:07:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.161529
|
[
[
6.37029894,
-15.25058756,
80.13617427
],
[
47.85296385,
0.81270777,
-90.772409
],
[
45.53122445,
-17.80768341,
-23.18241161
],
[
23.70961317,
-34.12449796,
60.84415628
],
[
-19.82864366,
-28.11544051,
-34.85008032
],
[
-36.39247039,
-15.41749893,
36.58085345
],
[
-18.53658909,
-10.91085449,
-72.64164181
],
[
4.25694542,
58.68800606,
110.56321631
],
[
34.53705741,
34.015558,
11.89448269
],
[
-46.66709274,
-41.86737187,
33.86974034
],
[
-12.25973323,
12.26795379,
41.2083736
],
[
23.52043934,
25.61553239,
-30.9062068
],
[
11.14910759,
21.16214416,
-16.59111948
],
[
-40.75331133,
16.46398217,
-4.84345474
],
[
37.48716513,
-28.42346796,
-45.35982837
],
[
29.51327227,
-41.07985803,
-59.50681462
],
[
-24.83516888,
-29.41889176,
-8.61365839
],
[
-36.29438178,
32.12768918,
-9.70163682
],
[
20.62952754,
2.39212954,
23.58792602
],
[
6.2204657,
-22.58681396,
-11.91846626
],
[
-67.47932922,
85.90380931,
21.16263397
],
[
22.19511749,
5.17140772,
37.6080547
],
[
-9.9264709,
-9.61795364,
-48.5678837
]
] |
[] | null | null | null | null | null | null | 125.246271
| 60.764399
| null |
CO_1900115535269585776943121
|
1900115535269585776943121452003119315378122844841698265082608153362642183268347856277605957707327619062899414797165389966849483228583746706358501553497183
|
4264451139611586135776580694823446103218410189278414683465971512874411387082199576712222465611810988152241234734336218223517768854833256896638340659646525
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.93641201,
3.227199,
3.42389598
],
[
3.22891199,
2.27534602,
5.871833
],
[
4.28197499,
2.28376502,
1.47551202
],
[
0.82581899,
3.38940399,
7.76047899
],
[
2.00531602,
0.23802901,
1.47776801
],
[
3.32300098,
5.200606,
7.89878401
],
[
0.653173,
0.60149001,
5.84035098
],
[
4.59828899,
4.97098102,
3.23244902
],
[
1.596338,
1.81128599,
4.67339697
],
[
3.57032001,
3.662511,
4.464526
],
[
5.12671598,
2.44882699,
9.06640801
],
[
3.38800199,
0.623563,
0.29876998
],
[
1.72782003,
4.41163802,
9.25407701
],
[
4.31555298,
0.76047899,
4.78445699
],
[
0.866087,
4.68692603,
4.67606599
],
[
0.140306,
3.36941998,
2.71900802
],
[
5.03666297,
2.28987199,
6.59235799
],
[
2.95004299,
1.56093901,
2.55218901
],
[
2.51046,
3.60881797,
6.93475398
],
[
0.27530298,
0.86485899,
2.10704898
],
[
5.08926499,
4.70725702,
7.09979902
],
[
2.32040499,
0.81414899,
6.83888199
],
[
2.99457098,
4.42292098,
2.35854602
]
] |
[
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_2858"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262350568732075232108561
|
12623505687320752321085611894032393659693958096846294445076316559395860106702007033185424835950845576813965175419069009066369405233908094785309003061198870
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.394521
|
[
[
25.97602556,
23.94976208,
-8.04734755
],
[
23.78293452,
2.73514539,
-71.14671493
],
[
44.81805348,
-4.77350542,
-64.55030842
],
[
-37.86460338,
-3.23471841,
60.57930324
],
[
-8.95617083,
-16.72446969,
-67.65786177
],
[
-6.86517038,
10.35007081,
56.88337959
],
[
-39.79553449,
-25.77481097,
-50.14324063
],
[
-32.05622854,
2.83638943,
31.71045591
],
[
-18.19313922,
8.79644462,
47.75280418
],
[
15.26934464,
-18.77732604,
25.02367794
],
[
-30.79940782,
10.83260053,
-7.54488495
],
[
15.97189528,
3.36795651,
-27.63726218
],
[
-31.5366742,
-26.5204658,
-15.86247965
],
[
-2.8387473,
-4.91801475,
31.03935401
],
[
0.89956026,
8.39407856,
113.81469802
],
[
-30.6340494,
-49.92666902,
-39.56171712
],
[
10.91516423,
5.72847649,
-23.20318369
],
[
-26.64386726,
29.00749342,
52.35152026
],
[
51.61668168,
6.65939434,
-39.76886461
],
[
4.85384432,
24.1973974,
-23.17073466
],
[
19.07767852,
11.42849206,
12.13076269
],
[
53.00239593,
2.36627791,
7.00864431
]
] |
[] | null | null | null | null | null | null | 114.127364
| 53.954737
| null |
CO_8564180236739342801431352
|
8564180236739342801431352335006652512410864183911501835606368214721982018707740111463388771254819776454746012115557811364579246270441756833773511069240750
|
9380293098854764949069779378120546291578001995621746730893021428197680518950965981201327147088976919914644747265244398039657878817210154788021574360359291
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.921653,
3.306887,
3.35831298
],
[
3.51461998,
2.16565297,
5.99507801
],
[
4.37128402,
2.29494802,
1.351332
],
[
0.71586601,
3.21282098,
8.02658201
],
[
1.84423299,
0.50851298,
1.30754798
],
[
3.34986202,
5.20605298,
7.93637798
],
[
0.68970698,
0.16532699,
6.16957299
],
[
4.585569,
4.92056101,
3.28059197
],
[
3.66611199,
3.31575898,
4.22683101
],
[
0.83342099,
1.985679,
0.11048999
],
[
4.35062399,
3.75350498,
8.91388499
],
[
3.45922502,
0.88123999,
0.26496302
],
[
1.81278102,
4.81352999,
9.04355501
],
[
4.43749701,
0.85900099,
4.84050898
],
[
1.102743,
4.83793702,
4.01349601
],
[
0.32583899,
3.70117999,
2.23520099
],
[
4.631033,
1.12895399,
7.32624497
],
[
2.727356,
1.97447399,
2.10607899
],
[
1.663099,
4.00067198,
6.67581602
],
[
0.10269103,
0.88277402,
2.30445601
],
[
2.090769,
1.15720698,
6.78851199
],
[
2.71023801,
4.68342102,
2.28487899
]
] |
[
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_2068"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262685101887119335316083
|
12626851018871193353160831244914637688939483749806152613814969279690713099583117531892579250010760173294501961892873471679580382151025310434930586110240287
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.752535
|
[
[
-21.21550514,
40.24412534,
-18.50286683
],
[
-63.05051206,
10.85381343,
-29.32427341
],
[
-15.98562206,
16.3931025,
-17.03358832
],
[
18.6243722,
-44.62677376,
0.56894872
],
[
27.13057392,
1.15666132,
-28.16397393
],
[
76.88234176,
8.39275636,
-24.23585607
],
[
13.85202109,
40.43221453,
0.28860559
],
[
6.66747503,
-3.91778434,
-33.48841957
],
[
-5.0532118,
-40.2356177,
32.01884717
],
[
-5.07326333,
-2.47115984,
7.62984842
],
[
42.75810285,
-34.25537113,
-5.12975852
],
[
32.31976646,
32.18642332,
0.43182755
],
[
5.08886498,
-45.6452437,
46.18051179
],
[
5.32529219,
0.87550675,
13.27016438
],
[
-49.41718235,
-34.60287903,
-8.5084336
],
[
-38.70591195,
55.68203254,
-21.6766614
],
[
10.6460994,
-12.61560864,
-15.69683442
],
[
-13.21733483,
-12.59670434,
24.1751978
],
[
-25.84089137,
-2.08028896,
-39.5157794
],
[
-5.09684798,
-17.07271203,
40.35342886
],
[
-6.38899316,
7.77765278,
-5.37199945
],
[
-20.29385768,
-13.70094919,
22.98678025
],
[
25.14964679,
42.69719968,
13.65357009
],
[
-7.92844467,
-14.97994855,
41.66238659
],
[
-18.03937394,
13.9516417,
20.86778064
],
[
-15.93449295,
-0.08489354,
-17.99494019
],
[
6.10944787,
-41.04088833,
3.36639648
],
[
-1.298477,
45.70349511,
-0.52508859
],
[
1.51582495,
-71.88196631,
-63.17084898
],
[
-6.39681507,
27.9953134,
-16.03776561
],
[
-12.62955229,
-39.17496005,
44.21040119
],
[
-8.41424193,
55.41994309,
15.95970757
],
[
-8.59776967,
23.01990086,
-39.09918288
],
[
6.27279809,
-23.39647841,
10.25864273
],
[
12.65797132,
-10.22105129,
-3.18790612
],
[
1.70059816,
-25.76438656,
-3.00198568
],
[
33.65470128,
7.82622129,
-2.6564019
],
[
-12.89849113,
-40.42111146,
43.17157197
],
[
9.43531436,
50.31304159,
-6.8817168
],
[
-19.19181641,
10.62324238,
12.57249002
],
[
18.30012024,
4.81713452,
15.96974748
],
[
-3.38812015,
-10.22233186,
11.75172251
],
[
28.44674458,
-1.82286599,
28.95998833
],
[
7.52660352,
27.05891056,
3.4900287
],
[
-11.63727659,
7.32810354,
-5.80560418
],
[
5.62931766,
12.08355148,
-48.788709
]
] |
[] | null | null | null | null | null | null | 95.707215
| 41.40815
| null |
CO_8834941514224519831127991
|
883494151422451983112799134143384872066137874002244463116261294664984457567231443512797339914935485309127892506503521139975109340792762990579280241566420
|
12937337811914876943716086101721166295078702890703955118142584735300709245504828294565818726904437108601103132524914586182140401894674918483992514397116205
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.42934,
6.88309401,
7.02932499
],
[
4.52136202,
6.98272602,
2.464023
],
[
4.49318497,
2.23634301,
7.05980799
],
[
4.19077499,
2.69941502,
2.13051899
],
[
1.35935899,
7.01992702,
7.07711499
],
[
1.41315102,
7.00571898,
2.31276801
],
[
1.46822699,
2.27320597,
6.92649802
],
[
1.31370898,
2.11183999,
2.57395201
],
[
2.96445101,
4.69437001,
4.601512
],
[
3.026383,
4.82680699,
9.17546202
],
[
2.94690402,
0.01838499,
4.70639901
],
[
2.97930702,
9.26053901,
0.06867599
],
[
0.00238199,
4.67753302,
4.551269
],
[
0.08478399,
4.56361402,
9.23052302
],
[
0.03272998,
9.20244498,
4.80590402
],
[
0.03982498,
9.227902,
0.10891002
],
[
4.42221098,
5.53148202,
5.532063
],
[
4.56132702,
5.54924099,
0.83499497
],
[
4.58965102,
0.79489101,
5.70233398
],
[
4.46823998,
1.16225501,
0.589234
],
[
1.50039002,
5.497402,
5.54289298
],
[
1.57536702,
5.54442701,
0.83757302
],
[
1.46657501,
0.81092598,
5.47976198
],
[
1.525119,
1.093847,
0.78292197
],
[
4.57903901,
8.33971498,
8.30814299
],
[
4.58551402,
8.444401,
3.68778799
],
[
4.48435697,
3.86117398,
8.318461
],
[
4.48093701,
3.57682201,
3.74667098
],
[
1.48904599,
8.58427102,
8.46058398
],
[
1.568511,
8.25989801,
3.77965502
],
[
1.56825599,
4.01778499,
8.06024001
],
[
1.48043501,
3.47188002,
3.79859798
],
[
2.94318501,
6.23859602,
8.05881198
],
[
2.97543599,
6.104925,
3.15893799
],
[
2.91169701,
1.48477802,
7.84286998
],
[
3.05640101,
1.53155602,
3.12261801
],
[
5.86828598,
6.04040098,
7.90675099
],
[
0.05212602,
6.04511701,
3.10674
],
[
0.054243,
1.221839,
7.77143798
],
[
3.032398,
7.85386798,
5.97031098
],
[
2.89382299,
7.89467998,
1.324273
],
[
3.04712903,
3.170668,
5.93933099
],
[
5.86611201,
7.72442498,
5.923925
],
[
5.89033002,
7.76197698,
1.33805701
],
[
0.02220502,
3.16702302,
6.05401799
],
[
0.02372101,
3.181833,
1.68722499
]
] |
[
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_7290"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262678290984300561421654
|
12626782909843005614216542775878343538578757087662136546790844338484296531398542157365455988805924879590876422738090997698415546108239330848846369292334700
| 2025-04-16T18:15:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.770708
|
[
[
5.65155889,
-8.48892793,
35.36645855
],
[
-8.48535263,
8.52701598,
-12.83026293
],
[
-19.37628185,
38.71309032,
4.16999497
],
[
27.65514468,
-38.46082362,
-18.80221875
],
[
-15.13870223,
-7.9769223,
-18.02160327
],
[
-16.1755374,
5.38716054,
-2.82669239
],
[
21.50784686,
-78.75943623,
23.96111032
],
[
8.63981071,
33.6029425,
-8.33887047
],
[
22.49604358,
36.1227827,
16.37482787
],
[
18.52984475,
12.72771764,
-9.19086278
],
[
0.00459655,
-46.99370937,
-16.84461749
],
[
17.87633147,
-6.88942661,
-1.58819499
],
[
-10.63554193,
20.91603432,
15.58084235
],
[
-30.64162641,
28.3331033,
36.43537186
],
[
16.01772823,
93.66597227,
44.33255011
],
[
11.6622395,
-25.85740977,
5.81566477
],
[
99.22936355,
-20.13012241,
72.48780659
],
[
33.6643352,
-0.31267298,
-2.57238974
],
[
-44.13398019,
-11.68087086,
-12.1035611
],
[
16.0381365,
-9.74653914,
-5.27662572
],
[
-32.97749832,
6.30621966,
-17.52761348
],
[
-49.67138704,
-5.97444647,
4.3875949
],
[
-16.8211659,
-2.01151491,
-19.62147521
],
[
-54.91592754,
-21.01922316,
-113.36724079
]
] |
[] | null | null | null | null | null | null | 127.709428
| 47.287854
| null |
CO_7407359517114635333738025
|
7407359517114635333738025392845456869550234397697206915442798332814134815146068212326811994901481071510644761439957943006472262951735407188793428792617049
|
5316438148934176065938320472973657638423114405818009193467744853223754850072877247460869944664039168737149187797221644164855586978658979456397861096466448
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.77431498,
6.51893502,
1.20574
],
[
3.74964098,
2.79908301,
1.17633102
],
[
0.07473401,
6.663325,
1.23210599
],
[
-0.00314898,
3.01595101,
1.22529701
],
[
5.84509023,
2.90137223,
3.6052908
],
[
5.73433222,
-0.93367277,
3.65931683
],
[
1.91018424,
2.88560624,
3.6155018
],
[
1.8386372,
-1.07228578,
3.72802383
],
[
3.69908699,
4.63969399,
0.753007
],
[
3.58845798,
0.819982,
0.84874099
],
[
-0.02999498,
4.87359399,
0.76345
],
[
-0.13695102,
1.004427,
0.76456101
],
[
5.90695322,
4.72204524,
3.99575979
],
[
5.96926824,
0.95081621,
3.88614183
],
[
1.61986623,
4.58248623,
4.03764681
],
[
1.7814832,
0.90276522,
4.03802279
],
[
3.6943472,
2.94568321,
3.01811582
],
[
3.67722821,
-1.08441976,
3.28637281
],
[
0.06523724,
2.8751932,
3.1795178
],
[
-0.0301548,
-0.92950577,
3.21161483
],
[
5.70406899,
6.54923999,
1.68603899
],
[
5.83277898,
2.99912101,
1.59270599
],
[
1.897495,
6.56779999,
1.72668902
],
[
1.94261201,
3.19808499,
1.81808401
]
] |
[
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_5041"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1262871489059598656549645
|
12628714890595986565496450387733874132095234380234468601116373282745287155681778039411818312503667330958963566710523350016435838840544532851492474919083096
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.02708
|
[
[
24.74306895,
26.34069514,
17.94297842
],
[
12.00746654,
-22.43966703,
-8.80882118
],
[
-10.04901873,
26.00835541,
0.81378507
],
[
-8.29356242,
8.27036254,
22.95141388
],
[
14.40000181,
-35.54445203,
-1.04982752
],
[
41.07747214,
9.54692703,
-17.98240989
],
[
6.8719569,
-19.38238264,
-13.07492459
],
[
-46.54667882,
-0.67493598,
13.18992344
],
[
-26.84473872,
-51.1109099,
-34.59800248
],
[
10.08269201,
-16.74764155,
-15.96091113
],
[
36.27777249,
40.48311288,
10.55398587
],
[
16.06472964,
-4.06588258,
3.54290695
],
[
-28.72589122,
-3.55876058,
-32.70641849
],
[
2.87379883,
13.4848048,
-16.23466338
],
[
-2.83582262,
1.82976435,
42.40652331
],
[
-9.07389817,
47.54371189,
10.48309885
],
[
-21.79621463,
-2.71448542,
7.84491551
],
[
-13.45741409,
-42.38380615,
29.05542546
],
[
9.00057655,
-6.15007556,
-6.5815812
],
[
-26.02213825,
1.37213441,
8.80713489
],
[
-20.5561221,
3.69655332,
16.02111441
],
[
46.08450132,
23.64937478,
-2.96920767
],
[
-5.28253739,
2.54721703,
-33.64641759
]
] |
[] | null | null | null | null | null | null | 67.305177
| 36.037008
| null |
CO_1750768613656551588356583
|
1750768613656551588356583227018347396133901149416292302775895636792106591771060958111045251584763194178731195466872973400296531395115576210605708114309945
|
1169400748399357199115191712377845308825831638886814128165351117163479344835981515495440561634544162159200285347708084648567111262985258856101886660241917
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.40532001,
6.93785702,
2.304551
],
[
4.482922,
2.371614,
2.37017998
],
[
1.32951302,
7.01408601,
2.13339798
],
[
1.56054001,
2.26836898,
2.29277098
],
[
2.90542203,
4.68150201,
0.23274702
],
[
2.921876,
9.20304702,
4.63106301
],
[
5.90984502,
4.58300699,
4.58184799
],
[
0.01920898,
0.10428401,
4.55820302
],
[
4.54931898,
5.652153,
1.01492799
],
[
4.481978,
1.01422302,
0.934493
],
[
1.318346,
5.48266399,
0.89354801
],
[
1.48519702,
0.868969,
0.91749201
],
[
4.55950501,
8.33898201,
3.87916902
],
[
4.37716799,
3.75133398,
3.88761199
],
[
1.58177298,
8.483675,
3.451201
],
[
1.58085898,
3.54010097,
3.86963399
],
[
3.12043098,
1.389126,
3.21407
],
[
0.13171201,
6.18181403,
3.22003399
],
[
0.02753399,
1.46226301,
3.285959
],
[
3.03749699,
7.78213102,
1.31433701
],
[
3.05685901,
3.27937503,
1.453677
],
[
5.74479199,
7.823115,
1.36477099
],
[
0.10755099,
3.333857,
1.65448098
]
] |
[
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_733"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263107730223523587426363
|
12631077302235235874263634238786209033339384147201262447017491720606819340497677586948254936789906063845041301511672525256369196973251462780188372948718943
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,874.080763
|
[
[
-1.71651464,
-1.48239658,
3083.57041432
],
[
1.71651464,
1.48239658,
-3083.57041432
],
[
1.68464657,
1.51136147,
-2885.08297431
],
[
-1.68464657,
-1.51136147,
2885.08297431
],
[
-0.01553879,
0.00236467,
4.88856006
],
[
0.01553879,
-0.00236467,
-4.88856006
]
] |
[] | null | null | null | null | null | null | 3,083.571248
| 1,991.181232
| null |
CO_1309490509137673932320678
|
13094905091376739323206784965119943043894511591200107376006331507271379893590355424823914771778880850945013228565785646429712934360281821213874667116477173
|
2833708020511428625548386638034369488949588644752904034229153310074778958396407870019395893522323294227789819363954058009627161547815718079561881979561437
|
[
[
5.12854556,
0,
0
],
[
-0.00000665,
1.94531011,
0
],
[
-2.56430353,
-0.97274739,
5.66007087
]
] |
[
[
-0.00021913,
1.45903764,
1.41501747
],
[
2.56445456,
-0.48647517,
4.24505296
],
[
0.00005445,
0.48631205,
0.92197922
],
[
2.56418083,
0.48625038,
4.73809126
],
[
-0.00002223,
-0.48636563,
3.75201466
],
[
2.56425742,
1.458928,
1.90805582
]
] |
[
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_7090"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263291625759411182879232
|
12632916257594111828792325406369550837988990359437780241200437239067476932448999615702422865656903571824157035175554752658749272242023717781923961405558323
| 2025-04-16T16:09:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.919486
|
[
[
0.53367324,
0.17858125,
-1.2592975
],
[
0.35751244,
-0.96200957,
-1.06177713
],
[
2.37163719,
1.52808259,
0.63733774
],
[
0.41984284,
-1.51620972,
1.53482013
],
[
-0.48255801,
-1.39670548,
3.02622096
],
[
-1.57157183,
1.75279068,
0.19992722
],
[
0.76838614,
0.87501015,
-0.60414012
],
[
0.52331849,
0.45164805,
1.08969247
],
[
1.04310386,
3.37712185,
-1.94002651
],
[
-0.24836267,
-0.80399033,
-0.76145268
],
[
-2.47914285,
0.00381993,
2.07395715
],
[
-0.43645213,
1.69123689,
1.61087705
],
[
-1.02511631,
-1.01502769,
-1.36948266
],
[
-1.49030938,
-1.99371648,
-1.16994048
],
[
0.75978054,
-1.52647331,
-0.41991278
],
[
-0.63406339,
-1.82050812,
-0.15203029
],
[
1.4942134,
-0.64602007,
2.74671731
],
[
3.38499955,
-0.12732616,
-0.6145297
],
[
-1.34527541,
0.60259397,
0.32001216
],
[
-0.14832219,
0.60449006,
-2.3580432
],
[
-0.53663955,
0.9197726,
0.85395125
],
[
-0.3087061,
0.09240742,
-0.45187908
],
[
-0.94994078,
-0.2695617,
-1.93100812
]
] |
[] | null | null | null | null | null | null | 4.031962
| 2.180658
| null |
CO_1005591533183095830134069
|
10055915331830958301340690499234220772030148591486154174069611941729414559391902318361772702009518649105826859120772040217088406762961632651735076317545661
|
11001414868994673894925890341617863123033392821887261425248644613046068275176186985004079758276401680674541985925659670131679364792798043771025616527959962
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.83141929,
3.35090361,
3.41757776
],
[
3.32718121,
2.1832552,
5.7693544
],
[
4.52175951,
1.96243579,
1.39571521
],
[
0.87639397,
3.29236377,
7.94152469
],
[
1.89364008,
0.61660851,
1.13207704
],
[
3.21239604,
5.12704479,
7.95032729
],
[
0.674411,
0.61326913,
5.72059407
],
[
4.39703837,
4.86643156,
3.4602878
],
[
1.60181514,
1.90282084,
4.69771001
],
[
3.51469743,
3.57671463,
4.53943158
],
[
0.83851814,
2.03159627,
0.0910476
],
[
3.58044335,
0.86053495,
0.08561295
],
[
1.73435239,
4.66373085,
9.17599789
],
[
4.18237689,
0.79612682,
4.74258974
],
[
0.93126792,
4.64511738,
4.57561687
],
[
0.15728781,
3.39296175,
2.44045929
],
[
4.97999512,
2.13731786,
6.76952533
],
[
2.75638176,
2.16847618,
2.11766098
],
[
2.54704279,
3.37265106,
7.1641139
],
[
0.23703924,
0.57885682,
2.21828596
],
[
4.96526171,
4.78898099,
7.3202657
],
[
2.33648635,
0.6953061,
6.79412615
],
[
2.78598235,
4.9105503,
2.47352076
]
] |
[
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_2915"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263268411355274925263326
|
1263268411355274925263326777248176272231115309564141455539711770507055779812493979947788666862339116405465268225044602082324810833809096522416832636210890
| 2025-04-16T21:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.926647
|
[
[
-65.30467389,
41.41431753,
87.37912548
],
[
14.78629002,
37.00197659,
-80.98321301
],
[
20.58929169,
17.28265087,
-36.73631891
],
[
-43.21424949,
30.11973515,
13.16346309
],
[
25.13021106,
-30.10903074,
-53.04732655
],
[
14.92178095,
-25.44773256,
45.90459759
],
[
-26.74069653,
-43.11711246,
-84.68242488
],
[
72.56676723,
26.78098816,
95.64303729
],
[
-55.83634369,
-52.40211793,
27.47043461
],
[
-2.31919976,
5.33840318,
1.77784448
],
[
1.08031053,
-24.41112814,
41.43800014
],
[
2.35147383,
-22.611357,
-29.01131363
],
[
9.03306749,
-40.72149904,
23.02453931
],
[
24.66652224,
4.61294654,
-0.76442607
],
[
33.9220311,
34.6681967,
40.84240957
],
[
6.52639406,
-25.77763741,
-34.97793819
],
[
23.79165903,
27.13097964,
23.87677652
],
[
26.10139277,
2.2301154,
-17.23943456
],
[
9.41689307,
-18.54651689,
22.76720042
],
[
-46.68195288,
19.95738998,
-0.26283804
],
[
9.71784038,
10.12392841,
-47.91228549
],
[
-34.10452345,
20.70891485,
-0.39428509
],
[
-20.40027869,
5.77358889,
-37.27563116
]
] |
[] | null | null | null | null | null | null | 123.007104
| 56.107079
| null |
CO_4204865496061188016789019
|
4204865496061188016789019310768977367605100330752359858576006251621852268682496658617114724371889287854921916465449953688450002874990050103458870113326781
|
609691314972758135285870841080921648551763746477854842765072777506839884519995824212063838493795731123830698698288942026436920627868151829588388853381873
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.02636199,
3.11115101,
3.33453001
],
[
3.31282199,
2.228778,
5.94733702
],
[
4.40220998,
2.09762602,
1.44655898
],
[
0.86978002,
3.33443798,
7.824458
],
[
1.95439801,
0.27674399,
1.39635398
],
[
3.27011702,
5.25416202,
7.94516
],
[
0.746884,
0.54500801,
5.91640798
],
[
4.42661098,
4.81668801,
3.38769401
],
[
1.85668897,
1.94397501,
4.7406
],
[
3.62483199,
3.44310702,
4.42566799
],
[
4.73897098,
3.14600098,
9.10514299
],
[
3.59461502,
0.84303598,
0.27573299
],
[
1.65281201,
5.00376699,
8.97573401
],
[
4.124873,
0.645677,
4.82348
],
[
0.83304998,
4.55585898,
4.40340598
],
[
0.24400702,
3.34704902,
2.49735001
],
[
5.009473,
1.986312,
6.719243
],
[
2.62659901,
1.866914,
2.17971099
],
[
2.46432501,
3.82529698,
6.79016402
],
[
0.34284701,
0.60441303,
2.11888699
],
[
5.04360901,
4.87661099,
7.3525
],
[
2.37935401,
0.99248701,
7.02657698
],
[
2.90419799,
4.52539001,
2.33557401
]
] |
[
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_2851"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263561689687925639073628
|
12635616896879256390736282048570296621856345442741468469669777129861258532860678049254596126532123163983635053976559952570477607451616536679044501937979898
| 2025-04-16T15:45:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.692801
|
[
[
0.00091648,
-0.00091648,
0
],
[
-0.00091648,
0.00091648,
0
],
[
-0.01261438,
-0.04153709,
-24.70664624
],
[
0.01261438,
0.04153709,
24.70664624
],
[
-0.04153709,
-0.01261438,
-24.70664624
],
[
0.04153709,
0.01261438,
24.70664624
]
] |
[] | null | null | null | null | null | null | 24.706684
| 16.471555
| null |
CO_4361345232266644461249441
|
4361345232266644461249441707579824254559976326996258109972799338350768477423240773805328112606176008487304567232568920257864358740904797303144694850919003
|
7013966678621936422897615276495294192712129681552021106278099252882685914461388836997433110769533725146192355309400834526706646121417830796722113868598501
|
[
[
4.09349138,
0,
0
],
[
0.40831882,
4.07307592,
0
],
[
-2.25094141,
-2.03657081,
5.23076475
]
] |
[
[
0.30608226,
3.05496188,
1.30769093
],
[
1.94478617,
-1.01845709,
3.92307319
],
[
0.10212286,
1.01826254,
0.85204875
],
[
2.14874546,
1.01824214,
4.37871549
],
[
-0.1021002,
-1.01824204,
3.46743101
],
[
2.35296846,
3.05474666,
1.76333323
]
] |
[
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_6397"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263548461702427741080876
|
12635484617024277410808762259476192271294094647676603356104909141303336152898043240239688771203581566957739744553360200036442272675119651545320614882548575
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,023.26391
|
[
[
-49.26454335,
101.12003079,
-89.77059733
],
[
15.49860056,
56.64602909,
-9.51540155
],
[
-46.16774367,
-5.19905721,
-5.64546517
],
[
-26.39527356,
-14.97600263,
126.92651417
],
[
154.38774889,
113.53033904,
-99.76457586
],
[
2.48212331,
51.4753139,
-34.9934631
],
[
16.10153032,
53.42969687,
-5.5677919
],
[
70.14516232,
-36.80667422,
-51.25614687
],
[
-1.45343877,
-3.74959239,
22.47238192
],
[
-5.10770614,
-33.50271997,
51.44772047
],
[
70.96776986,
-46.5720684,
-0.14330577
],
[
-119.61841318,
-11.74722392,
55.72139409
],
[
9.13582965,
-11.80295665,
19.28796702
],
[
-10.27765179,
-36.3899166,
59.58691569
],
[
-64.46183305,
-56.20581989,
49.63715402
],
[
66.28774236,
-37.15616175,
-16.29481796
],
[
58.44060884,
2.86654346,
-32.17929394
],
[
-0.23242497,
-21.66448077,
20.00468527
],
[
-8.65941434,
20.32513118,
-8.85880278
],
[
15.5083885,
9.26237212,
-75.63982851
],
[
2.81379827,
-20.70197459,
-36.9960788
],
[
23.01404497,
-40.94755029,
-36.52671586
],
[
3.39711732,
-54.24699439,
-66.71482642
],
[
0.49625677,
51.8741188,
6.98140735
],
[
65.48402468,
-13.88829006,
7.84776319
],
[
43.53683639,
-19.55165869,
-14.19865415
],
[
3.06602986,
21.55126616,
3.60284438
],
[
32.6631883,
3.42697774,
-31.17529965
],
[
18.65395969,
16.9290634,
46.51524422
],
[
27.34806882,
-6.23008547,
18.45327
],
[
-27.04293095,
-29.51074651,
29.65924367
],
[
-0.3168989,
3.73347291,
-23.16191246
],
[
-33.54571233,
29.08319387,
-30.7120307
],
[
-23.48922869,
-117.18370408,
85.88299532
],
[
-23.0229303,
63.22164937,
47.57721047
],
[
10.77104701,
7.71667995,
-4.88249437
],
[
-92.80043523,
-89.5715308,
14.76950576
],
[
-22.50977037,
53.75105926,
36.38413064
],
[
-15.3597512,
-10.17742926,
25.83206182
],
[
26.58381064,
13.28265957,
-9.12592988
],
[
1.1124235,
46.6145851,
-73.01648437
],
[
29.78435917,
-3.01115783,
61.7415546
],
[
-81.00830191,
36.12893247,
-19.71221757
],
[
11.17817044,
-12.55072445,
-14.14672748
],
[
-75.29372009,
22.19659371,
44.48043147
],
[
-52.83051004,
-44.82118769,
-44.81353367
]
] |
[] | null | null | null | null | null | null | 216.050192
| 68.80889
| null |
CO_1104283755303514336921072
|
11042837553035143369210728817489920841409245014331528597173640102603448556089841564483342200900431787327394396403966212785057202567991616064380284011993752
|
611570546196489584511569326291753472814208426657685465527645255262134810317334011472087809742280412586692678037803108918538492246559180893081771502194988
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.517757,
6.81933302,
7.04755298
],
[
4.37458101,
7.06016402,
2.33334702
],
[
4.77447401,
2.38845501,
6.55476302
],
[
4.411557,
2.30655901,
2.31451101
],
[
1.44029098,
6.71753201,
7.32882403
],
[
1.409722,
6.93021602,
2.12069
],
[
1.66684499,
2.04037201,
7.210443
],
[
1.38569598,
2.56457298,
4.43637399
],
[
2.878914,
4.99680503,
4.39870101
],
[
3.01711002,
4.81336801,
9.18168101
],
[
2.85174102,
0.00597399,
4.83216999
],
[
3.03528101,
9.21419102,
8.75348899
],
[
5.74160999,
5.10431199,
4.41578799
],
[
5.913657,
4.669119,
8.81359199
],
[
0.07761199,
9.13706799,
4.54791899
],
[
5.75417901,
0.19546299,
0.244939
],
[
4.13568902,
5.58760899,
5.66149399
],
[
4.64649,
5.70879502,
0.39607801
],
[
4.64910901,
0.871461,
5.45864098
],
[
4.26694598,
0.86772998,
1.25039298
],
[
1.51998503,
5.68618201,
5.54325298
],
[
1.33686102,
5.90098601,
0.48183901
],
[
1.323164,
0.96871097,
5.70294698
],
[
1.529626,
0.58489099,
0.54336502
],
[
4.44387301,
8.23468102,
8.42522198
],
[
4.21756099,
8.34067602,
3.82414702
],
[
4.46758301,
3.51774398,
8.280424
],
[
4.341603,
3.92307798,
3.77582298
],
[
1.37585402,
8.344391,
8.06048301
],
[
1.417664,
8.51373698,
3.52588399
],
[
1.76303,
3.783097,
8.15263098
],
[
1.38247303,
4.15406898,
3.612493
],
[
3.143105,
5.91753301,
7.84864002
],
[
2.950931,
5.978169,
2.559486
],
[
3.25669698,
0.94793802,
7.27420701
],
[
2.93332702,
1.61474601,
3.407324
],
[
0.038145,
5.78516398,
7.39943601
],
[
5.909899,
5.69474198,
2.642929
],
[
0.020731,
1.51894398,
7.81066902
],
[
2.96925102,
7.86133398,
6.12797098
],
[
2.93578003,
7.88928899,
1.56790298
],
[
2.86613702,
3.09670701,
5.54132101
],
[
0.37408498,
7.69110602,
5.91013898
],
[
5.79477701,
8.09106099,
1.49412302
],
[
0.37899098,
3.213884,
5.836326
],
[
0.09478099,
1.95739199,
3.30066398
]
] |
[
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_7317"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263519071241364101900408
|
12635190712413641019004087026226363481206507271996767440371684009810518757555310394923041396691841785459557484954501213484065964830037149496580068502960724
| 2025-04-16T17:26:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.346027
|
[
[
44.69745071,
41.31254205,
-41.69639566
],
[
-77.02487092,
23.59920406,
-7.83608624
],
[
11.51863277,
-17.92804835,
-25.15583167
],
[
6.40390936,
51.89020345,
-18.1795523
],
[
12.93119894,
-8.3386955,
2.13596564
],
[
-4.1839106,
0.41124432,
14.36154994
],
[
12.46103164,
8.56698597,
-20.97043777
],
[
-20.33887184,
23.65903672,
-30.3218733
],
[
10.54666764,
-54.45605865,
36.38450861
],
[
-7.69230454,
-55.17372113,
42.67122941
],
[
29.61039542,
-2.41306952,
-8.3853331
],
[
26.52683245,
-1.44260129,
-7.9013971
],
[
-66.33623386,
3.67490666,
10.2669754
],
[
-8.69751654,
37.19747516,
32.98914016
],
[
-6.12348242,
-33.02329644,
14.63898227
],
[
9.78716003,
-29.04205542,
-31.73394967
],
[
16.62353341,
-22.60249969,
-2.7362929
],
[
19.87196473,
24.83032036,
43.04265748
],
[
-14.86931549,
-5.37619027,
45.98620971
],
[
-6.92183373,
-14.52634155,
-39.79792719
],
[
8.58540726,
19.81381127,
-16.26348133
],
[
2.62414879,
9.36684833,
8.50133224
]
] |
[] | null | null | null | null | null | null | 80.939221
| 43.166548
| null |
CO_4266145333213102893800013
|
4266145333213102893800013249071527698603232767311383568134610923722940343987848055501368022869735073486761038523316020187247734687295050328884069347849589
|
4438784086117711429325712425024605454900580689442711401562343092420305239470228890617916321900093993435616566362380681723993681605785578345260672164562199
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.74940099,
3.40618701,
3.47427598
],
[
3.77155199,
2.21644801,
5.82195302
],
[
4.24717899,
2.376374,
1.30354698
],
[
0.75211402,
3.110099,
7.984961
],
[
1.76996799,
0.570011,
1.11415899
],
[
3.31931002,
5.020949,
7.97273198
],
[
0.83506398,
0.05329402,
6.15132199
],
[
4.43066702,
5.03110598,
3.44309299
],
[
3.46532701,
3.59336198,
4.35196302
],
[
0.89922302,
2.07502698,
0.12787902
],
[
4.20247902,
3.64033,
9.04324798
],
[
3.38070802,
0.92351299,
0.12627598
],
[
1.87933702,
4.59184901,
8.97844499
],
[
4.301239,
0.629842,
4.90579897
],
[
1.096767,
4.96981101,
4.37609498
],
[
0.09263401,
3.62061201,
2.53252997
],
[
5.059872,
1.66032299,
7.030221
],
[
2.53636,
2.072792,
2.05565697
],
[
2.18187898,
3.620609,
6.561845
],
[
0.05913699,
0.99062701,
2.407977
],
[
2.44073201,
0.79370301,
6.78024698
],
[
2.66939701,
4.78184402,
2.33349699
]
] |
[
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_2422"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263056583967185159462794
|
12630565839671851594627945589832478358644770573919883556586014584603928073954931040326534751270934864895683472083361034236623460169121509249315080143740741
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,894.864166
|
[
[
12.47969783,
-15.36993098,
70.13617902
],
[
-12.47969783,
15.36993098,
-70.13617902
],
[
12.30775589,
15.3705816,
-70.22916713
],
[
-12.30775589,
-15.3705816,
70.22916713
],
[
12.48237734,
-15.21291938,
-70.1817951
],
[
-12.48237734,
15.21291938,
70.1817951
],
[
-12.28433232,
-15.22689787,
-70.19717987
],
[
12.28433232,
15.22689787,
70.19717987
],
[
19.24694749,
39.32435274,
-61.28939579
],
[
-19.24694749,
-39.32435274,
61.28939579
],
[
-19.25422382,
39.32133718,
-61.28747874
],
[
19.25422382,
-39.32133718,
61.28747874
],
[
-19.22653922,
-39.29978848,
-61.26605604
],
[
19.22653922,
39.29978848,
61.26605604
],
[
19.23549449,
-39.32398892,
-61.30564125
],
[
-19.23549449,
39.32398892,
61.30564125
],
[
-62.97928245,
20.25173962,
3.73501199
],
[
62.97928245,
-20.25173962,
-3.73501199
],
[
-62.97519666,
-20.25160683,
-3.71379935
],
[
62.97519666,
20.25160683,
3.71379935
],
[
-62.99725611,
20.26025406,
-3.71792705
],
[
62.99725611,
-20.26025406,
3.71792705
],
[
62.96622724,
20.25712693,
-3.76585882
],
[
-62.96622724,
-20.25712693,
3.76585882
]
] |
[] | null | null | null | null | null | null | 75.331016
| 71.489842
| null |
CO_5900328143291391722838531
|
5900328143291391722838531588677245498906909699148527968762964005325346005289651363824839343910857339008345487110316844621864564599507434259098066660373393
|
10549736701584021422563295572851315766292326874113473472418426795903252232647648315685342469261323292677215842311628716926556265034246143151430892273180987
|
[
[
8.57880964,
0,
0
],
[
0.00003019,
4.91639501,
0
],
[
0,
0,
12.97902196
]
] |
[
[
3.10942388,
2.91345128,
4.81512475
],
[
5.46941615,
2.00294413,
8.16389774
],
[
7.39868168,
2.00294587,
1.67433468
],
[
1.18015835,
2.91344968,
11.30468795
],
[
3.10940892,
0.45525385,
1.6743867
],
[
5.46943111,
4.4611417,
11.30463593
],
[
1.18014339,
0.45525191,
8.16384573
],
[
7.39869664,
4.46114358,
4.81517677
],
[
2.71525813,
1.73114634,
6.62309577
],
[
5.8635819,
3.18524901,
6.35592673
],
[
1.57421825,
1.73116615,
0.13362629
],
[
7.00462185,
3.18522926,
12.8453958
],
[
5.86356694,
0.7270515,
0.13358418
],
[
2.71527309,
4.18934391,
12.84543791
],
[
7.00460689,
0.72703169,
6.62313787
],
[
1.57423301,
4.18936372,
6.35588456
],
[
0.31170634,
2.99043018,
3.50595775
],
[
8.26713369,
1.92596524,
9.47306475
],
[
4.60112175,
1.92591927,
2.98359472
],
[
3.97771828,
2.99047615,
9.9954275
],
[
0.31169139,
0.5322326,
2.9835533
],
[
8.26714865,
4.38416281,
9.99546893
],
[
3.97770332,
0.53227858,
9.47310611
],
[
4.60113671,
4.38411684,
3.50591632
]
] |
[
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_4364"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1260689273071665721336203
|
12606892730716657213362036569205338742198430387648168008651568443748656225787325818557035657017383275821210469624778077602278167762741350755687790365877239
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,977.298234
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-282.45804415,
117.48506392,
159.5932288
],
[
282.45804415,
-117.48506392,
-159.5932288
],
[
282.39670043,
-117.43825843,
159.51178431
],
[
-282.39670043,
117.43825843,
-159.51178431
]
] |
[] | null | null | null | null | null | null | 345.043889
| 229.994652
| null |
CO_4390677514025182083752480
|
4390677514025182083752480608374249164398591513708811542752615225420149840893022985173345407556652721621595231277959221361697181232154653367320683354338989
|
2624789979489299451915440365245500653314006820275985120224526731089865485180108955517921927418653610762919391233870195240193909511490385603202612930962775
|
[
[
2.7381383,
0,
0
],
[
1.65009707,
3.96023269,
0
],
[
-0.00001052,
-0.000057,
4.38222732
]
] |
[
[
2.19411235,
1.98008771,
2.19111361
],
[
0,
0,
0
],
[
1.69064665,
0.77177982,
0.85403154
],
[
2.69757805,
3.1883956,
3.52819563
],
[
0.5034612,
1.20828489,
3.04514611
],
[
1.14662533,
2.7518907,
1.33708111
]
] |
[
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_1102"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1260671208670132402157843
|
12606712086701324021578439844974312479224859899716306624733969212817423076078547296963676057134007549802113546164292490857975555040984897019023983723622763
| 2025-04-16T15:43:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.004201
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
12.22178505,
8.66009299
],
[
0,
-12.22178505,
-8.66009299
],
[
0,
-12.22030883,
8.65849786
],
[
0,
12.22030883,
-8.65849786
]
] |
[] | null | null | null | null | null | null | 14.97896
| 9.985264
| null |
CO_3876125771660220854645008
|
3876125771660220854645008336853704678434692602161961597931443564577377665040908111040253766298351635549164932342665377306753395083251774693576578069927735
|
8776642244592781110905657122629698647993820771315223880248090622801534456506534761752050820547793992929553704734916892130300316393306255943844300679380249
|
[
[
2.8970925,
0,
0
],
[
0,
4.10699469,
0
],
[
0,
-0.00005618,
4.33398697
]
] |
[
[
1.44854625,
2.05346911,
2.16699348
],
[
0,
0,
0
],
[
1.44854625,
0.80038177,
0.84463022
],
[
1.44854625,
3.3065564,
3.4893567
],
[
0,
1.25306458,
3.01162458
],
[
0,
2.85387364,
1.32236234
]
] |
[
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_1707"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1260945916468762007709924
|
12609459164687620077099241185602453730658083383469359054661427804773119334201432380845096695632368058500500553909649440132562758759106956325146978484958935
| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.783542
|
[
[
-8.7383611,
-6.82973408,
91.99855078
],
[
-7.10079295,
-19.72424418,
-93.93667441
],
[
-25.20696077,
29.73355171,
-61.25146175
],
[
-23.04554949,
-7.70776659,
49.35620925
],
[
23.76676606,
4.42151308,
-30.92449502
],
[
-13.19081189,
31.86128971,
40.71448857
],
[
19.14650129,
-22.30026528,
-88.56889354
],
[
23.75633457,
-29.08761544,
113.84392876
],
[
-6.25081565,
24.61836652,
-4.46610764
],
[
-2.3162261,
4.21364503,
-1.22922021
],
[
-0.53557613,
-9.34348056,
-3.74646499
],
[
-18.83142854,
-28.36468457,
-61.53631027
],
[
9.48003491,
24.13151972,
5.45117696
],
[
-4.17651564,
-22.89123128,
-38.64950765
],
[
-0.02844706,
-13.52964426,
8.9898022
],
[
0.37922223,
6.3617845,
-4.59600854
],
[
17.93299483,
4.08183416,
31.23406182
],
[
-5.2650187,
-2.48317258,
0.76532867
],
[
-14.29488177,
-8.72612441,
20.97603488
],
[
41.72530449,
20.00708504,
-30.95986846
],
[
-15.34848024,
18.95207321,
31.54976424
],
[
-2.65621985,
-16.7494326,
45.85627398
],
[
10.79892045,
19.35473315,
-20.87060708
]
] |
[] | null | null | null | null | null | null | 119.878659
| 46.654358
| null |
CO_1004372159379146675735097
|
10043721593791466757350979304851280549948234991735289668284945337930869332581881665088283551771960295775116007918170028264968852431732680057109409838700838
|
5887148932171089423861262779712526882508443910445835470826614231385695929132159376803493748320300688163828178493723821640268577299921503216285768920071462
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.86530398,
3.16290401,
3.36422098
],
[
3.39130099,
2.310119,
5.95617999
],
[
4.39110298,
2.05010897,
1.51591602
],
[
0.85047701,
3.46076201,
7.77572601
],
[
1.95246201,
0.21478701,
1.34959598
],
[
3.36360401,
5.05152301,
7.92563801
],
[
0.68082802,
0.68059,
5.868085
],
[
4.50089599,
4.91857501,
3.34315501
],
[
1.75448802,
1.79322702,
4.72961999
],
[
3.52849897,
3.50710799,
4.48162102
],
[
4.81954001,
3.04621,
9.24864601
],
[
3.62639502,
0.606803,
0.43753301
],
[
1.811083,
4.487399,
9.11135399
],
[
4.28908999,
0.917022,
4.89222701
],
[
0.89812,
4.74427101,
4.40408698
],
[
0.15136602,
3.32127502,
2.547738
],
[
5.03699202,
2.09816001,
6.825901
],
[
2.54343198,
2.03124201,
1.999151
],
[
2.559866,
3.69446499,
6.89083799
],
[
0.17771502,
0.58854702,
2.20050999
],
[
5.06537301,
4.71978597,
6.89282298
],
[
2.47772002,
0.85768101,
6.87153699
],
[
2.740098,
4.63988301,
2.53531699
]
] |
[
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_2762"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1261157757514189498736234
|
12611577575141894987362347293585344049380080882767840443984454124711058143294006567466772078151463996975337887952078496801184318162801568126926447003462781
| 2025-04-16T21:04:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,889.05047
|
[
[
5.1619768,
-3.78348962,
65.98016961
],
[
-5.1619768,
3.78348962,
-65.98016961
],
[
5.1685742,
3.78735173,
-65.99839498
],
[
-5.1685742,
-3.78735173,
65.99839498
],
[
5.1619768,
-3.78348962,
-65.98016961
],
[
-5.1619768,
3.78348962,
65.98016961
],
[
-5.1685742,
-3.78735173,
-65.99839498
],
[
5.1685742,
3.78735173,
65.99839498
],
[
35.50588126,
20.06170537,
-60.65313535
],
[
-35.50588126,
-20.06170537,
60.65313535
],
[
-35.50280991,
20.0595573,
-60.66780664
],
[
35.50280991,
-20.0595573,
60.66780664
],
[
-35.50588126,
-20.06170537,
-60.65313535
],
[
35.50588126,
20.06170537,
60.65313535
],
[
35.50280991,
-20.0595573,
-60.66780664
],
[
-35.50280991,
20.0595573,
60.66780664
],
[
-48.41679112,
14.63633079,
4.49154621
],
[
48.41679112,
-14.63633079,
-4.49154621
],
[
-48.4100046,
-14.63707937,
-4.50257253
],
[
48.4100046,
14.63707937,
4.50257253
],
[
-48.41679112,
14.63633079,
-4.49154621
],
[
48.41679112,
-14.63633079,
4.49154621
],
[
48.4100046,
14.63707937,
-4.50257253
],
[
-48.4100046,
-14.63707937,
4.50257253
]
] |
[] | null | null | null | null | null | null | 73.098687
| 63.390007
| null |
CO_1316672396600014890450870
|
13166723966000148904508708124489202264330942304115297384503759263208536603303310789369692232422999264894056456961589405492325934311869255867752653393570249
|
5697820926672080207147453133862674149485377677559098320430140744021529782238937642693292008629773240361981328487239705422170807253669314835247072693078324
|
[
[
9.04333337,
0,
0
],
[
0.00002847,
3.65080201,
0
],
[
0,
0,
13.99682532
]
] |
[
[
3.27779039,
2.16346184,
5.19272239
],
[
5.76557171,
1.48734004,
8.80410306
],
[
7.79930273,
1.48734128,
1.80563442
],
[
1.24405937,
2.16346079,
12.19119116
],
[
3.27777628,
0.3380609,
1.80569053
],
[
5.76558582,
3.31274111,
12.19113505
],
[
1.24404526,
0.33805959,
8.80404695
],
[
7.79931684,
3.31274241,
5.1927785
],
[
2.86228226,
1.28550942,
7.14247281
],
[
6.18107991,
2.36529246,
6.85435264
],
[
1.65945756,
1.28552413,
0.14410517
],
[
7.38390467,
2.36527775,
13.8527199
],
[
6.1810658,
0.53989145,
0.14405976
],
[
2.8622963,
3.11091043,
13.8527653
],
[
7.38389056,
0.53987675,
7.14251827
],
[
1.65947147,
3.1109252,
6.85430718
],
[
0.32858256,
2.22062472,
3.78089169
],
[
8.71477954,
1.43017716,
10.21593376
],
[
4.85026116,
1.43014322,
3.21756548
],
[
4.19310101,
2.22065872,
10.77925972
],
[
0.32856845,
0.39522372,
3.21752078
],
[
8.71479365,
3.25557816,
10.77930442
],
[
4.1930869,
0.39525765,
10.21597833
],
[
4.85027526,
3.25554423,
3.78084706
]
] |
[
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_4154"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1261531253053090054873517
|
12615312530530900548735178587324913055094731861468467153765866825535719411748464456261270160414974828907848991769068475848246278052891556492879346869796605
| 2025-04-16T17:55:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,937.11455
|
[
[
8.62635686,
-17.47134877,
17.85692377
],
[
-8.62635686,
17.47134877,
-17.85692377
],
[
8.66933534,
17.47539973,
-17.85243199
],
[
-8.66933534,
-17.47539973,
17.85243199
],
[
8.62635686,
-17.47134877,
-17.85692377
],
[
-8.62635686,
17.47134877,
17.85692377
],
[
-8.66933534,
-17.47539973,
-17.85243199
],
[
8.66933534,
17.47539973,
17.85243199
],
[
26.10086786,
32.52526249,
-17.25115342
],
[
-26.10086786,
-32.52526249,
17.25115342
],
[
-26.0893169,
32.53356714,
-17.27976837
],
[
26.0893169,
-32.53356714,
17.27976837
],
[
-26.10086786,
-32.52526249,
-17.25115342
],
[
26.10086786,
32.52526249,
17.25115342
],
[
26.0893169,
-32.53356714,
-17.27976837
],
[
-26.0893169,
32.53356714,
17.27976837
],
[
-18.85124904,
0.93328251,
2.27498289
],
[
18.85124904,
-0.93328251,
-2.27498289
],
[
-18.83737531,
-0.92485188,
-2.27743845
],
[
18.83737531,
0.92485188,
2.27743845
],
[
-18.85124904,
0.93328251,
-2.27498289
],
[
18.85124904,
-0.93328251,
2.27498289
],
[
18.83737531,
0.92485188,
-2.27743845
],
[
-18.83737531,
-0.92485188,
2.27743845
]
] |
[] | null | null | null | null | null | null | 45.140623
| 30.192037
| null |
CO_4942417038725876043947973
|
4942417038725876043947973294920036976028465873890308724321878989855151747518212281819900750020442167055589706356655753303197211881130828696363574747935614
|
5418865062896952947767123133891035419441348742333849427039375971343079743346763657624935082326421427502966673736036835937302737446560072595723177072931498
|
[
[
6.54732667,
0,
0
],
[
0.00003044,
5.70136564,
0
],
[
0,
0,
10.76058345
]
] |
[
[
2.37310904,
3.37862388,
3.99209985
],
[
4.17424814,
2.32274151,
6.76848402
],
[
5.64665894,
2.32274336,
1.38814909
],
[
0.90069824,
3.37862222,
9.3724349
],
[
2.37309406,
0.52794118,
1.38819224
],
[
4.17426312,
5.1734244,
9.37239175
],
[
0.90068326,
0.5279391,
6.76844088
],
[
5.64667392,
5.17342642,
3.99214299
],
[
2.07228097,
2.00754768,
5.49104353
],
[
4.47507621,
3.69381772,
5.26954034
],
[
1.20144207,
2.00757072,
0.11078625
],
[
5.34591517,
3.69379474,
10.64979731
],
[
4.47506123,
0.84313484,
0.11075132
],
[
2.07229595,
4.85823056,
10.64983225
],
[
5.34590013,
0.84311186,
5.49107846
],
[
1.20145693,
4.8582536,
5.26950541
],
[
0.23789792,
3.4678938,
2.90670215
],
[
6.30945926,
2.2334716,
7.85388172
],
[
3.51156781,
2.23341861,
2.47362402
],
[
3.03578937,
3.46794679,
8.28695967
],
[
0.23788288,
0.61721092,
2.47358964
],
[
6.3094743,
5.08415448,
8.28699405
],
[
3.03577433,
0.61726391,
7.85391605
],
[
3.51158285,
5.08410149,
2.90666776
]
] |
[
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_4503"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1261825171278059289505587
|
12618251712780592895055874352968555033721342180210012495992015028182606587469137155424153128317468302191006861666003046836322563570311628927522475121643588
| 2025-04-16T16:04:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.444353
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
13.91247636,
-15.4125666,
-18.32588779
],
[
-13.91247636,
15.4125666,
18.32588779
],
[
-13.91577873,
15.42818947,
-18.32285127
],
[
13.91577873,
-15.42818947,
18.32285127
]
] |
[] | null | null | null | null | null | null | 27.702072
| 18.465266
| null |
CO_4165082686451248727514162
|
4165082686451248727514162448586565719364837728944242560722176121142649103117056559835672364316226444040076820718903562348876194653891420757787864630495117
|
11654847031468554089032994416851935676409438392826440473420423212315399577749901587687022090305461649495360775753452915271684800871226388105219197857634030
|
[
[
3.25778393,
0,
0
],
[
0.76138657,
5.04735498,
0
],
[
-0.00000478,
-0.00006626,
5.11895697
]
] |
[
[
2.00958256,
2.52364427,
2.55947843
],
[
0,
0,
0
],
[
1.77727391,
0.98364217,
0.99760928
],
[
2.24189121,
4.06364636,
4.12134752
],
[
0.23230657,
1.53997525,
3.5570888
],
[
0.52907475,
3.50731339,
1.561868
]
] |
[
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_1470"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7153080330238854780969263
|
7153080330238854780969263384794295957421112472101577005001523856847032867726899375802892651576034756298570405752744615871211639770623723748654884452090337
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,029.549636
|
[
[
-26.21128405,
20.83978121,
28.75622729
],
[
1.51881957,
18.30543734,
-12.55677626
],
[
73.72754945,
13.14246733,
5.45432532
],
[
26.75412943,
-28.91647814,
54.61158016
],
[
-33.80734028,
43.85437884,
29.33070292
],
[
-8.34467058,
16.89656538,
26.79405044
],
[
-24.23400215,
-12.46145151,
-10.68192782
],
[
-76.23504139,
63.98964366,
-23.88881021
],
[
-2.46382774,
35.59362246,
-59.04437127
],
[
60.08124127,
8.48827731,
36.23374474
],
[
-39.17079726,
-59.57365749,
34.97486684
],
[
9.43691656,
-70.86325855,
-7.41711797
],
[
5.46144763,
6.53364236,
-25.08973031
],
[
-51.04357043,
12.41484194,
-13.53615785
],
[
48.23927302,
-7.7300568,
-27.15813253
],
[
-15.69370021,
-90.86566296,
-7.87922553
],
[
-26.02583219,
-49.44557335,
-33.35748301
],
[
-14.30133931,
-65.7167438,
12.62400417
],
[
6.00996685,
1.88823263,
-9.31871357
],
[
-17.30615851,
49.20785904,
-11.08368488
],
[
-14.61605531,
-0.22551273,
-43.63652721
],
[
64.98778914,
6.67902599,
4.99358213
],
[
-3.36496925,
37.04156181,
-37.55520448
],
[
-29.10647756,
3.61127501,
-50.30570921
],
[
13.12865646,
35.01533371,
72.15355689
],
[
10.92875114,
46.67070968,
-23.40583233
],
[
-36.38110828,
-48.92627071,
-9.4130032
],
[
-18.28544187,
-35.63746137,
5.29106598
],
[
14.94450518,
33.90973156,
32.57027693
],
[
14.66428096,
26.62352185,
-45.01767267
],
[
-8.02849931,
-7.77796081,
-2.74586396
],
[
9.68609095,
-27.03625627,
-0.38962569
],
[
49.62080352,
-57.49817514,
75.0880978
],
[
-6.41689463,
29.74495573,
-0.04506342
],
[
-16.76103227,
-15.16448365,
53.13888743
],
[
76.62785734,
-4.38853941,
21.82917442
],
[
24.501283,
7.4194127,
-10.36903089
],
[
4.18454028,
25.74609098,
-0.27864976
],
[
-5.87578424,
31.67423592,
-28.09714494
],
[
-10.9906897,
-4.70440972,
-1.63587506
],
[
-39.99070435,
17.32934425,
17.09809454
],
[
-30.92154966,
-5.6413723,
11.88315568
],
[
1.60683316,
34.02123212,
-36.70889337
],
[
39.26151866,
16.41056513,
33.15002095
],
[
-4.16767928,
-27.572938,
29.47094442
],
[
4.37220306,
-22.90548977,
-54.83013847
]
] |
[] | null | null | null | null | null | null | 106.801155
| 52.72134
| null |
CO_1534770531706378976442430
|
1534770531706378976442430396664014253887827937952852922349643611100876944293123275679047851819139460787620121941104752157664396321573372085328682492561904
|
6526061766397052540355649823627018704683195261288045857688220997240933883303301855017971782972147386338065041489260056916121403519231576265886380175968824
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.46165501,
7.09706402,
6.81157898
],
[
4.48701202,
6.674119,
2.30516098
],
[
4.39204899,
2.16633699,
6.944461
],
[
4.22102298,
2.78770798,
2.05865497
],
[
1.408077,
6.86402299,
7.069885
],
[
1.58265999,
7.01443802,
1.96182797
],
[
1.45239703,
2.351068,
6.91254801
],
[
1.33740702,
1.795228,
3.02205401
],
[
3.05232401,
4.70117502,
4.97130101
],
[
2.94329101,
4.86567501,
8.77692101
],
[
2.97537698,
0.03656699,
4.57747301
],
[
2.866981,
0.21534,
0.10407699
],
[
0.08594098,
4.62532598,
4.58670499
],
[
0.08002001,
4.63901702,
0.13371198
],
[
5.77580098,
9.01847899,
4.81409399
],
[
5.83001498,
0.12349499,
0.00086499
],
[
4.71706701,
5.812723,
5.45426802
],
[
4.430799,
5.923604,
0.55627102
],
[
4.48426601,
0.959235,
5.52155999
],
[
4.47555501,
0.85710802,
1.07886102
],
[
1.474653,
5.569293,
5.59512098
],
[
1.45192902,
5.72285299,
0.59857599
],
[
1.520934,
0.83439499,
5.73380399
],
[
1.649754,
0.8726,
1.36351599
],
[
4.533457,
8.49849001,
8.08747402
],
[
4.42297601,
8.06357198,
3.95264401
],
[
4.52301702,
3.80997301,
8.60900899
],
[
4.35939801,
4.00129202,
3.69243401
],
[
1.52100999,
8.32593102,
8.37952398
],
[
1.39231599,
8.36749699,
3.895362
],
[
1.57277802,
3.66862299,
8.51506998
],
[
1.63611498,
3.71063702,
3.940875
],
[
2.96507602,
5.95145502,
7.276377
],
[
2.89168802,
5.91744501,
2.96500199
],
[
2.997728,
1.41715001,
7.77641199
],
[
3.044048,
1.52713802,
3.26606198
],
[
5.88615598,
5.91904799,
7.84755299
],
[
0.08891702,
5.79749497,
2.92936597
],
[
0.12883699,
1.48136202,
8.04481503
],
[
3.03985199,
8.016213,
6.03961801
],
[
3.11858902,
7.862787,
1.27622498
],
[
3.20414301,
3.34986202,
6.18503402
],
[
0.13174302,
7.83688398,
6.19858302
],
[
5.83281502,
7.81995301,
1.249005
],
[
0.04323098,
3.28382599,
5.99283202
],
[
0.04331501,
3.14509402,
2.07411801
]
] |
[
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_7329"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7153060042267430361369461
|
715306004226743036136946111422075017237459306736104093917737969230043768601756662272658548748657644347873517355992192900890456984292888012427107792613562
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.740205
|
[
[
-13.18944752,
-9.25087722,
67.02050308
],
[
9.83993325,
3.19403494,
-102.93508193
],
[
41.281751,
2.49406584,
-41.44438067
],
[
12.5209971,
5.66394932,
81.86853573
],
[
-2.86650863,
33.2065654,
-71.2274386
],
[
-50.92501042,
13.00496139,
41.16331018
],
[
-27.15164696,
-3.25532968,
-94.40434398
],
[
-8.35066633,
15.15833388,
79.53417487
],
[
-17.49074967,
-15.36557934,
57.86073203
],
[
-37.30724072,
7.16303927,
-0.5117395
],
[
-13.10673687,
21.55265122,
-31.96405895
],
[
-10.29221097,
-44.60105519,
-11.79442833
],
[
57.59415079,
9.82988653,
46.33244412
],
[
8.06399166,
-1.73544669,
-37.51170844
],
[
4.86908242,
-1.85428643,
-5.40490318
],
[
39.79375051,
-32.12342842,
-34.76126889
],
[
-1.17854581,
28.44446372,
19.56514764
],
[
10.239207,
-30.7928311,
-15.00392505
],
[
-3.60136816,
15.81871068,
26.23311955
],
[
1.53194443,
-22.22397734,
20.05582145
],
[
-21.32195445,
-33.88209594,
17.68117577
],
[
10.61676389,
-7.40792487,
-1.60274737
],
[
10.43051447,
46.96217001,
-8.74893245
]
] |
[] | null | null | null | null | null | null | 103.453648
| 54.19624
| null |
CO_8782780630060627745713086
|
8782780630060627745713086393006631554372886751194782035905975464635871905566913132953121384670335347667872828237777763097107444018097879641033976739485504
|
3385093449952157015380811803208830409568637109355393982196587774354549565590030138897260418674280079894911513967657116879741699493369562065842236409053828
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.976346,
3.212084,
3.37710401
],
[
3.40266301,
2.29436698,
5.943899
],
[
4.152952,
2.15552198,
1.52034301
],
[
0.73049099,
3.44903798,
7.69289099
],
[
1.929898,
0.01923602,
1.51107098
],
[
3.25394801,
5.25988798,
7.94735
],
[
0.83146801,
0.58099497,
5.85128399
],
[
4.59593199,
4.91157299,
3.30741602
],
[
1.80377601,
1.98096202,
4.70283198
],
[
3.856905,
3.47810199,
4.52923898
],
[
0.03932099,
2.707345,
0.09458001
],
[
3.29819601,
0.95941799,
0.24400702
],
[
1.476258,
4.790892,
8.90109499
],
[
4.25563699,
0.667792,
4.99020899
],
[
1.16046401,
4.859862,
4.37702898
],
[
0.23476499,
3.44884399,
2.60071901
],
[
5.08140999,
2.054601,
6.747907
],
[
2.46829198,
1.66067399,
2.40928602
],
[
2.49705298,
3.63933399,
6.92606801
],
[
0.11702998,
0.678838,
1.96545802
],
[
4.99172201,
5.00607701,
7.12215703
],
[
2.33147802,
1.00867899,
7.02825801
],
[
3.057306,
4.01193102,
2.00896502
]
] |
[
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_2500"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7154223778938312781007991
|
7154223778938312781007991234158088148780737596412029441859609437989826773279667075412282169534779349653196754108663500540916516022902346571565430856749612
| 2025-04-16T18:03:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.997741
|
[
[
19.58221871,
51.27489714,
2.66017993
],
[
37.2658152,
-89.13385416,
35.8000211
],
[
-4.15783529,
109.78358724,
32.02952356
],
[
-14.39678324,
-66.64191759,
27.46961609
],
[
-33.74781537,
-31.59206407,
-65.04525006
],
[
17.41990483,
-6.01956594,
24.05504294
],
[
65.15759009,
-25.48728975,
-29.39052171
],
[
-3.96330926,
10.80956173,
39.88769728
],
[
-16.1394434,
67.23268767,
9.33538599
],
[
12.500071,
-21.46533723,
-1.51758798
],
[
3.91305473,
-65.77037064,
-4.58018975
],
[
5.59602208,
16.30255579,
-14.88383984
],
[
-14.27338206,
-4.31465805,
-3.47970198
],
[
30.56554147,
29.34142829,
-0.75838813
],
[
-25.03800636,
17.16215994,
-15.4386
],
[
-47.3890021,
5.67775311,
-0.7656084
],
[
18.65922074,
9.5909058,
-48.4595315
],
[
-55.22079955,
-35.25926773,
-3.84633078
],
[
23.111182,
25.88072149,
-10.17579223
],
[
18.93794778,
-14.60130701,
-11.4627531
],
[
-12.49718169,
11.06481596,
34.84483315
],
[
34.87212563,
4.4238568,
-21.88259826
],
[
-60.75712883,
1.74071509,
25.60440837
]
] |
[] | null | null | null | null | null | null | 114.436069
| 53.195389
| null |
CO_5382582761933388821969196
|
538258276193338882196919635334031066828479227922543379912774349487848706622788367849641000835194989184745852235166683385343821982076376351023175595086985
|
647752336436492981582051553991552641643043794064810244221786393252605442994627780775822125772196877862587709877615288099239683282398619887923855246255628
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.751484,
6.50672298,
1.28115098
],
[
3.78522699,
2.89293598,
1.05468402
],
[
-0.05805498,
6.51422502,
1.24760098
],
[
0.07077402,
2.96316998,
1.04294698
],
[
5.62737322,
3.00112622,
3.66170083
],
[
5.65841724,
-0.91945076,
3.69043584
],
[
1.87128522,
2.92486024,
3.6587768
],
[
1.84376821,
-1.00032275,
3.64071683
],
[
3.98104601,
4.64943202,
0.75526199
],
[
3.52027799,
0.96027499,
0.762603
],
[
-0.16929301,
4.828142,
0.77091097
],
[
0.04081502,
0.863616,
0.84795601
],
[
5.99464022,
4.73094421,
4.06732281
],
[
5.6603752,
0.92739525,
4.02971783
],
[
2.09212321,
4.69745025,
4.1845108
],
[
2.18479522,
0.91881221,
4.00134081
],
[
3.80288225,
2.8945532,
3.4529648
],
[
3.87876325,
-0.8099578,
3.23888582
],
[
-0.04826075,
-1.13628077,
3.2564798
],
[
5.622135,
6.73010003,
1.65468403
],
[
5.88760301,
2.801456,
1.63119401
],
[
1.828049,
6.31536201,
1.75541598
],
[
2.02673199,
3.08300698,
1.49026701
]
] |
[
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_6333"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7156612992082352055869144
|
7156612992082352055869144851450985600577730552728598817137122771006079286980828593700352146283759029739739150066397884084528298601879873045556608399830370
| 2025-04-16T17:47:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,927.563147
|
[
[
9.88631886,
-20.90262917,
22.50956057
],
[
-9.88631886,
20.90262917,
-22.50956057
],
[
9.90004565,
20.90959066,
-22.51609511
],
[
-9.90004565,
-20.90959066,
22.51609511
],
[
9.88631886,
-20.90262917,
-22.50956057
],
[
-9.88631886,
20.90262917,
22.50956057
],
[
-9.90004565,
-20.90959066,
-22.51609511
],
[
9.90004565,
20.90959066,
22.51609511
],
[
26.41594769,
36.400747,
-20.85527809
],
[
-26.41594769,
-36.400747,
20.85527809
],
[
-26.41167305,
36.40667283,
-20.88055584
],
[
26.41167305,
-36.40667283,
20.88055584
],
[
-26.41594769,
-36.400747,
-20.85527809
],
[
26.41594769,
36.400747,
20.85527809
],
[
26.41167305,
-36.40667283,
-20.88055584
],
[
-26.41167305,
36.40667283,
20.88055584
],
[
-21.11391851,
1.61753758,
1.23835045
],
[
21.11391851,
-1.61753758,
-1.23835045
],
[
-21.0894103,
-1.60981362,
-1.2430172
],
[
21.0894103,
1.60981362,
1.2430172
],
[
-21.11391851,
1.61753758,
-1.23835045
],
[
21.11391851,
-1.61753758,
1.23835045
],
[
21.0894103,
1.60981362,
-1.2430172
],
[
-21.0894103,
-1.60981362,
1.2430172
]
] |
[] | null | null | null | null | null | null | 49.588506
| 34.35273
| null |
CO_3531547117924169602724896
|
3531547117924169602724896057942829114169318246630882186221738722611431672785206449432135745413123216090647296864486063569886164492231911000921076591347674
|
1070643831406216539197836341284671637091672905130237107397697021485050113663078167568390637241214604849893156874860693965555953593319868064210381160936413
|
[
[
6.77505978,
0,
0
],
[
0.0000315,
5.89967401,
0
],
[
0,
0,
11.13486461
]
] |
[
[
2.45565196,
3.49614123,
4.13095549
],
[
4.31943938,
2.40353252,
7.00390956
],
[
5.84306447,
2.40353443,
1.43643254
],
[
0.93202688,
3.49613952,
9.69843263
],
[
2.45563646,
0.54630436,
1.43647719
],
[
4.31945488,
5.35336959,
9.69838799
],
[
0.93201138,
0.5463022,
7.00386491
],
[
5.84307997,
5.35337169,
4.13100014
],
[
2.14436031,
2.07737542,
5.68203635
],
[
4.63073104,
3.82229833,
5.4528287
],
[
1.24323136,
2.07739926,
0.11463969
],
[
5.53186005,
3.82227456,
11.02022505
],
[
4.63071554,
0.87246127,
0.11460354
],
[
2.14437581,
5.02721249,
11.02026119
],
[
5.53184448,
0.87243749,
5.6820725
],
[
1.24324673,
5.02723633,
5.45279255
],
[
0.24617263,
3.58851619,
3.00780483
],
[
6.52891871,
2.31115756,
8.12706022
],
[
3.6337093,
2.31110273,
2.55966311
],
[
3.14138204,
3.58857102,
8.57520175
],
[
0.24615707,
0.63867913,
2.55962754
],
[
6.52893427,
5.26099463,
8.57523732
],
[
3.14136648,
0.63873396,
8.12709573
],
[
3.63372486,
5.2609398,
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_4550"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7158410934709278964746010
|
7158410934709278964746010029288679396676184997273240257350056785569732877889773352310167261335353617996205045002325908898603710060600845449823846717337113
| 2025-04-16T17:26:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,977.799181
|
[
[
0.14479614,
-0.1460065,
0.05823754
],
[
-0.14479614,
0.1460065,
-0.05823754
],
[
0.03892752,
0.15421318,
117.81706079
],
[
-0.03892752,
-0.15421318,
-117.81706079
],
[
0.15545157,
0.03852887,
117.89196367
],
[
-0.15545157,
-0.03852887,
-117.89196367
]
] |
[] | null | null | null | null | null | null | 117.892072
| 78.640986
| null |
CO_5447555552433343939864035
|
5447555552433343939864035074442924096044136711906991547562190104656533956108720067727729196885385579444718257044560120526406995731018171874942423251669329
|
6889522401847185890678039229848238160243094134209516255454367760611887235913193922424443650150175114998316224750945487799784767908739849056672315457299641
|
[
[
3.27070746,
0,
0
],
[
-0.00000728,
3.27070746,
0
],
[
-1.63537938,
-1.63538302,
4.17415014
]
] |
[
[
-0.00014403,
2.45315448,
1.04353742
],
[
1.63546474,
-0.81783013,
3.13061244
],
[
0.00003267,
0.81767131,
0.6799349
],
[
1.63528795,
0.81765295,
3.49421501
],
[
-0.00001847,
-0.81765711,
2.76700993
],
[
1.63533904,
2.45298132,
1.40713998
]
] |
[
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_7253"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7157029917816413628892664
|
715702991781641362889266413821236768233331097452713596668498533522592699310524532753795869644808336492393155858773245177851264725049752757843592515983484
| 2025-04-16T18:13:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.650217
|
[
[
-9.83005442,
35.08102907,
12.09240198
],
[
24.32132322,
15.48295674,
18.26776209
],
[
-28.08894533,
-2.52636113,
-31.11017083
],
[
-10.20689076,
-48.70059009,
39.84960923
],
[
40.16155457,
17.67769162,
-38.02418265
],
[
1.42469076,
-6.38713925,
8.81974247
],
[
20.3457702,
59.80646042,
61.12617128
],
[
33.07726614,
-7.54000159,
-22.17554162
],
[
12.34207298,
-18.06379806,
5.563797
],
[
-22.04648727,
-11.59625025,
21.46673644
],
[
68.68809246,
-15.84135083,
-27.42883439
],
[
7.85086936,
23.98504464,
0.37650762
],
[
1.1740962,
-11.73397279,
-19.91848341
],
[
34.387539,
-12.68783854,
28.7078196
],
[
-84.67254606,
-38.34581797,
-34.10459338
],
[
-5.10779702,
7.39573716,
17.57787509
],
[
-41.37591465,
4.83834036,
26.59911161
],
[
4.61149155,
3.36811761,
10.42706543
],
[
5.96106255,
24.92156639,
-30.38501515
],
[
-40.05481845,
25.5764299,
8.8337351
],
[
-1.3407488,
17.88772842,
-33.50140457
],
[
-21.26418577,
13.08417374,
27.91522648
],
[
31.88651167,
-5.37017356,
-36.65452502
],
[
23.40535667,
14.47323935,
31.9988166
],
[
9.0235035,
-17.20613898,
19.6500273
],
[
-28.18413049,
10.71994566,
8.40559442
],
[
12.89420942,
-27.78203029,
11.25779558
],
[
6.86961318,
-14.99846781,
-27.18280863
],
[
5.21237827,
-34.30940396,
-24.64847156
],
[
11.98058659,
40.91517146,
0.85325138
],
[
-21.00160623,
-48.93004874,
31.60477641
],
[
9.50089815,
-18.05839687,
-42.2133475
],
[
14.17397124,
35.89523401,
-37.99474891
],
[
5.47353737,
-39.38992239,
41.96661479
],
[
12.16371541,
58.19018926,
-26.69694144
],
[
-17.08620099,
27.7220368,
12.4543292
],
[
-39.89291642,
-2.80125382,
10.78575313
],
[
4.81656091,
17.76189943,
-39.4012494
],
[
8.44517284,
41.67896078,
-24.99744861
],
[
-20.04338204,
-8.92989252,
3.15847945
],
[
-5.86448526,
-34.60071708,
-7.605879
],
[
-7.26092488,
-28.92008827,
2.61386424
],
[
0.98045889,
-6.03738559,
40.53131077
],
[
1.10832383,
-13.14653217,
-18.06253872
],
[
-3.59523934,
-45.24191218,
40.00562734
],
[
-5.36334514,
22.68350336,
-20.80362408
]
] |
[] | null | null | null | null | null | null | 99.009924
| 42.243476
| null |
CO_1223686689508115423802774
|
12236866895081154238027740025500752960571849317525887253957613197754171585609733559769592433188308965701294670747222552169821282903558866424354002234477503
|
11071359954310803132206715968536267541469244924248355754611817340534967688728747162050815058819652601992557016673920103345959727353342124776826707881478750
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.43885202,
7.06305798,
6.80226102
],
[
4.48150698,
6.793284,
2.37491199
],
[
4.47314,
2.12123003,
7.18047199
],
[
4.33576898,
2.64914598,
1.94578702
],
[
1.493409,
6.80735101,
7.19661401
],
[
1.51930001,
7.17394501,
2.17123299
],
[
1.48978102,
2.33581902,
6.63609402
],
[
1.38105801,
2.094644,
2.65471002
],
[
2.889999,
4.724316,
4.64907398
],
[
2.93472702,
4.69825698,
9.033626
],
[
2.96532701,
9.22814399,
4.6242
],
[
2.92414601,
9.27977301,
0.02911401
],
[
5.86897899,
4.68260402,
4.731879
],
[
5.91897301,
4.79192897,
9.12702002
],
[
0.073351,
9.161549,
4.92737798
],
[
5.90681601,
9.28074998,
9.24443498
],
[
4.55749398,
5.69484501,
5.52223099
],
[
4.45305402,
5.34335802,
1.00710998
],
[
4.41408202,
0.645765,
5.84068198
],
[
4.633457,
1.07020998,
0.81766098
],
[
1.53507197,
5.43165098,
5.892633
],
[
1.57952599,
5.52837701,
0.77137602
],
[
1.43861,
1.059712,
5.33767598
],
[
1.34832199,
0.902481,
0.938854
],
[
4.382737,
8.523698,
8.26816799
],
[
4.637973,
8.370759,
3.813864
],
[
4.47968598,
3.69904598,
8.42236998
],
[
4.33272901,
3.87836599,
3.80276498
],
[
1.50664198,
8.332205,
8.57956901
],
[
1.447312,
8.295744,
3.76436402
],
[
1.503668,
4.09253599,
8.02152498
],
[
1.495179,
3.676702,
4.041108
],
[
3.15853798,
6.14813999,
8.02119599
],
[
2.85722398,
6.17804501,
3.09458802
],
[
2.80874801,
1.26634503,
7.89981898
],
[
3.21254798,
1.38475801,
3.01898399
],
[
5.87256999,
6.19906102,
7.970311
],
[
0.01081601,
6.00728999,
3.35495302
],
[
0.108185,
1.251331,
7.805362
],
[
2.917526,
7.873144,
6.06184198
],
[
3.04827099,
8.14210998,
1.58151199
],
[
3.09382299,
3.25757102,
6.13034799
],
[
0.20128601,
7.74608198,
6.01412501
],
[
5.831294,
7.87457998,
1.48264601
],
[
5.83679199,
3.24361302,
5.992428
],
[
0.17939998,
3.12002801,
1.75430799
]
] |
[
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_7276"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7155582708708853274553638
|
7155582708708853274553638583452234616816223757804107658363153706339652701002514678317425180514238898081447416226403505741210664411115606601858547745280441
| 2025-04-16T17:45:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.43969
|
[
[
1.51343226,
-24.94460546,
16.82565741
],
[
-1.51343226,
24.94460546,
-16.82565741
],
[
1.49870491,
24.94925099,
-16.83187031
],
[
-1.49870491,
-24.94925099,
16.83187031
],
[
1.51343226,
-24.94460546,
-16.82565741
],
[
-1.51343226,
24.94460546,
16.82565741
],
[
-1.49870491,
-24.94925099,
-16.83187031
],
[
1.49870491,
24.94925099,
16.83187031
],
[
38.06570586,
35.40390278,
-0.29203396
],
[
-38.06570586,
-35.40390278,
0.29203396
],
[
-38.06946974,
35.41028357,
-0.30997252
],
[
38.06946974,
-35.41028357,
0.30997252
],
[
-38.06570586,
-35.40390278,
-0.29203396
],
[
38.06570586,
35.40390278,
0.29203396
],
[
38.06946974,
-35.41028357,
-0.30997252
],
[
-38.06946974,
35.41028357,
0.30997252
],
[
13.37782378,
-7.72655877,
8.85554966
],
[
-13.37782378,
7.72655877,
-8.85554966
],
[
13.37992259,
7.72774818,
-8.85939762
],
[
-13.37992259,
-7.72774818,
8.85939762
],
[
13.37782378,
-7.72655877,
-8.85554966
],
[
-13.37782378,
7.72655877,
8.85554966
],
[
-13.37992259,
-7.72774818,
-8.85939762
],
[
13.37992259,
7.72774818,
8.85939762
]
] |
[] | null | null | null | null | null | null | 51.992969
| 33.309476
| null |
CO_1019010430701055298168484
|
10190104307010552981684844706317794852817751375958469982060714130899772708213150984147705795363971330170161483326991406880221445757276455950542965670609284
|
7341561346580283286052863266188570756753555774436030134894651452648884789177477805679928551395716775871943883424575548021801043957170564703610789092195952
|
[
[
6.67672073,
0,
0
],
[
0.00003659,
7.10604993,
0
],
[
0,
0,
11.94986198
]
] |
[
[
2.42001182,
4.21103861,
4.43331365
],
[
4.25674551,
2.89501138,
7.51654867
],
[
5.7582553,
2.89501382,
1.54156976
],
[
0.91850203,
4.21103644,
10.4082927
],
[
2.41999366,
0.65801379,
1.54161768
],
[
4.25676367,
6.44803641,
10.40824478
],
[
0.91848387,
0.65801114,
7.51650075
],
[
5.75827346,
6.44803906,
4.43336157
],
[
2.11323715,
2.50216105,
6.09792323
],
[
4.56352017,
4.60388902,
5.8519391
],
[
1.22518802,
2.50218967,
0.12303053
],
[
5.45156937,
4.6038604,
11.82683145
],
[
4.56350201,
1.05086399,
0.12299176
],
[
2.11325531,
6.05518601,
11.82687023
],
[
5.45155121,
1.05083537,
6.097962
],
[
1.22520605,
6.0552147,
5.85190033
],
[
0.24260294,
4.3223024,
3.22795592
],
[
6.43415439,
2.78374759,
8.72190641
],
[
3.58096866,
2.78368137,
2.74701323
],
[
3.09578867,
4.32236863,
9.20284889
],
[
0.24258478,
0.76927737,
2.74697507
],
[
6.43417255,
6.33677263,
9.20288705
],
[
3.09577051,
0.7693436,
8.7219445
],
[
3.58098682,
6.3367064,
3.22791776
]
] |
[
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_4592"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7166695310448546641437276
|
7166695310448546641437276344436706513342604170034519657196277292137907530648805905352150256582154483183022233224524494265561206850592924024492084764470950
| 2025-04-16T15:18:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.755723
|
[
[
-5.13720274,
1.34588413,
109.88969342
],
[
-8.96342593,
-13.90974079,
15.75645021
],
[
-10.20133583,
-0.24051273,
18.62976632
],
[
-6.08425394,
6.62214603,
-13.49215078
],
[
14.31347096,
13.18410946,
4.08633275
],
[
20.24628238,
0.39934369,
-14.46544546
],
[
-12.38745831,
-45.54466443,
-21.92027351
],
[
-43.61661555,
44.04483297,
-31.64605472
],
[
-37.52560312,
-1.19749201,
-60.35289498
],
[
7.78801433,
-5.24962685,
-14.94237126
],
[
-22.64800393,
-63.91998823,
-11.13216251
],
[
49.85012938,
-6.07461294,
-30.98031891
],
[
-7.16559986,
24.12191383,
10.65445302
],
[
2.48587331,
52.44087048,
10.39986357
],
[
7.53045148,
-71.25648022,
-126.71218179
],
[
26.90615972,
14.81519885,
50.37306991
],
[
-21.2380193,
13.91746475,
56.41308629
],
[
-34.52917264,
-9.02341261,
21.10160481
],
[
51.39713695,
1.11244445,
29.23543395
],
[
-26.64985594,
-0.79273325,
24.89579204
],
[
46.09389033,
0.32126443,
-14.60626057
],
[
-14.88908729,
12.07216869,
-32.20270362
],
[
61.27841844,
17.77638188,
-8.27970965
],
[
-36.85417931,
15.03523365,
29.29698774
]
] |
[] | null | null | null | null | null | null | 145.56844
| 51.547317
| null |
CO_1485933001730221140917908
|
1485933001730221140917908794710959501920486234118920418386714455168713053478766664109563943230854459016698117288134669070191504322696257003577641529144741
|
1258095811899015940424185806866098814093213144190358529155364907543221490422159554541525092708523231265555615319458919928897874529644104748045424272218366
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.70251098,
6.71125301,
1.140226
],
[
3.94764001,
2.96729602,
1.18521998
],
[
-0.08731102,
6.59690701,
1.26043703
],
[
0.07614898,
2.68830399,
1.25098698
],
[
5.71540021,
2.70996723,
3.67515881
],
[
5.6346022,
-1.09748779,
3.6484388
],
[
1.9418002,
2.91842423,
3.5928328
],
[
2.02199522,
-0.8615638,
3.6854548
],
[
4.15459901,
4.80386197,
0.85616402
],
[
3.79910101,
1.14338799,
0.77143798
],
[
0.10624101,
4.82274498,
0.75851002
],
[
7.15014801,
0.89258899,
1.006355
],
[
5.54634523,
4.66519324,
4.00422281
],
[
5.81526422,
0.75787221,
4.12658383
],
[
1.90621621,
4.9917562,
4.30300782
],
[
1.63002923,
1.10931723,
3.6162118
],
[
3.84654424,
2.71271525,
3.03284082
],
[
3.77123824,
-0.65082277,
3.23217379
],
[
-0.04239377,
3.06333222,
3.14829581
],
[
-0.03844478,
-1.08284175,
3.15911881
],
[
5.48858998,
6.60072201,
1.761881
],
[
5.777469,
2.81312902,
1.72321698
],
[
1.77811398,
6.51817602,
1.64702202
],
[
2.01195201,
2.89033899,
1.48591702
]
] |
[
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_5138"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7161951664377850500748688
|
7161951664377850500748688105590654536957626083149747293488101868230171292869994523842783915294895863897769304002775253111620293555177899757890021280743309
| 2025-04-16T17:32:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.723439
|
[
[
0.01882701,
-0.01882701,
0
],
[
-0.01882701,
0.01882701,
0
],
[
-0.00449151,
-0.00042667,
-31.88302753
],
[
0.00449151,
0.00042667,
31.88302753
],
[
-0.00042667,
-0.00449151,
-31.88302753
],
[
0.00042667,
0.00449151,
31.88302753
]
] |
[] | null | null | null | null | null | null | 31.883028
| 21.264227
| null |
CO_6848087626576612068624565
|
6848087626576612068624565186697393891946746947494356127660737435807037905206087571389893513851629036348231965553943630418795136104652516809659557363824651
|
5573099273445245283811586917629568312145039940651350950931271220730581198338693250371328365611283519574344917643878134983572377986880923810592182475537405
|
[
[
3.76441992,
0,
0
],
[
1.27838871,
3.54070327,
0
],
[
-2.52143865,
-1.77037575,
4.88182706
]
] |
[
[
0.958683,
2.65566326,
1.22045682
],
[
1.56268632,
-0.8853362,
3.66137035
],
[
0.31963639,
0.88517094,
0.79520979
],
[
2.20173275,
0.88515599,
4.08661748
],
[
-0.31960586,
-0.88514955,
3.23612332
],
[
2.84097494,
2.65547645,
1.64570395
]
] |
[
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_6633"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7159960138043330033803926
|
7159960138043330033803926554136256131925366620656460586784074411820581745467144673386675012121193936573932803371498894365219974679188536298284070082582200
| 2025-04-16T16:34:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.102379
|
[
[
-3.31648454,
44.80031084,
35.24060153
],
[
-9.04468838,
12.18124825,
-48.37893382
],
[
42.98110397,
-42.37266091,
-22.66238134
],
[
45.68762026,
20.59680557,
5.5420453
],
[
-9.71198449,
-11.80732952,
-63.8378093
],
[
71.61901615,
60.0542356,
56.1535713
],
[
-29.32754068,
-8.82720736,
-69.09399137
],
[
-36.25026287,
49.95909003,
42.12729258
],
[
-10.88263846,
-13.96215727,
-8.52225127
],
[
-9.20573679,
-17.73939915,
-8.55892623
],
[
-51.24726861,
75.06960657,
-32.30957961
],
[
5.8029946,
-42.49025519,
19.32051402
],
[
-42.6887062,
-27.79761806,
9.61956293
],
[
22.34437711,
-16.03540801,
-6.10387879
],
[
-25.01019606,
-30.36407517,
-1.82329266
],
[
30.8819854,
-46.72306329,
-2.23179461
],
[
6.07199657,
19.04495656,
31.5608605
],
[
-32.74388394,
-20.31679143,
54.24885537
],
[
-18.93193787,
-105.80438926,
12.69012647
],
[
31.36844743,
11.75571061,
-24.87985433
],
[
21.08847287,
46.30408795,
15.55997231
],
[
0.51532868,
44.47428877,
6.33930517
]
] |
[] | null | null | null | null | null | null | 109.036775
| 57.273002
| null |
CO_1264046893175835908555188
|
12640468931758359085551881822017394347721748464156252305372091503622049698275032509352254751819545175417808882497950117677833742662730178170122950300512725
|
4988920267434005661373348148961700139353140371556144895778370314131317780209619410457051715931578591161304612675027131481094987575088243145232678956990501
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.12417199,
3.41113497,
3.259456
],
[
3.49753703,
2.09841502,
5.805987
],
[
4.505026,
2.37497999,
1.28240698
],
[
0.41655701,
2.891158,
7.97920499
],
[
1.96241002,
0.55684798,
1.485836
],
[
2.83219199,
5.115985,
7.99592598
],
[
0.69188698,
0.18821099,
6.03172798
],
[
4.69899,
4.82802003,
3.38861002
],
[
3.757041,
3.55337898,
4.61071799
],
[
1.05185001,
2.07940502,
0.21625903
],
[
4.250101,
3.351396,
9.03450798
],
[
3.42208302,
1.03372601,
9.19658699
],
[
1.71612399,
4.871883,
0.08801398
],
[
4.13826002,
0.76885999,
4.78822701
],
[
1.33526301,
5.05084498,
4.306204
],
[
0.38278402,
3.68625402,
2.29140099
],
[
4.84765901,
1.49466501,
6.98272501
],
[
2.85852401,
2.17717798,
2.03526301
],
[
1.54511798,
4.32911801,
6.89086799
],
[
0.11534201,
0.84247902,
2.29749299
],
[
2.166329,
1.03943498,
6.73947398
],
[
3.11687199,
4.64217202,
2.24430898
]
] |
[
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_2489"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7170347013931198366778075
|
7170347013931198366778075110231323957945914238454573397036969399434706750541665915353385060658066135864978428847446373814282240931587989156509608979866720
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,879.830416
|
[
[
7.18793905,
-5.22279588,
65.14613002
],
[
-7.18793905,
5.22279588,
-65.14613002
],
[
6.95658458,
5.20042159,
-65.07582396
],
[
-6.95658458,
-5.20042159,
65.07582396
],
[
7.20487024,
-5.22445387,
-65.06912833
],
[
-7.20487024,
5.22445387,
65.06912833
],
[
-6.96048832,
-5.21000653,
-65.14782311
],
[
6.96048832,
5.21000653,
65.14782311
],
[
22.20039976,
21.95599689,
-64.56301396
],
[
-22.20039976,
-21.95599689,
64.56301396
],
[
-22.1725402,
21.94611807,
-64.54491431
],
[
22.1725402,
-21.94611807,
64.54491431
],
[
-22.17572366,
-21.95024576,
-64.5496929
],
[
22.17572366,
21.95024576,
64.5496929
],
[
22.18047395,
-21.95810958,
-64.55965553
],
[
-22.18047395,
21.95810958,
64.55965553
],
[
-51.04223408,
15.50545702,
0.93746626
],
[
51.04223408,
-15.50545702,
-0.93746626
],
[
-51.03334874,
-15.49995787,
-0.90435273
],
[
51.03334874,
15.49995787,
0.90435273
],
[
-51.04005118,
15.50316908,
-0.90885131
],
[
51.04005118,
-15.50316908,
0.90885131
],
[
51.05395293,
15.50412747,
-0.95415963
],
[
-51.05395293,
-15.50412747,
0.95415963
]
] |
[] | null | null | null | null | null | null | 71.716848
| 63.585304
| null |
CO_3984847682701071852949325
|
3984847682701071852949325314752185526628301225087243857528416238468532908206891808844307294714949157414270751128593084231490787739044378023101925464895652
|
12103684261133649236667400565031093774871856047368747175560017851550001527027103431229720452365628809947389264898317067362320726748590459202318617215254638
|
[
[
9.45609963,
0,
0
],
[
0.00002977,
3.81743612,
0
],
[
0,
0,
14.63568457
]
] |
[
[
3.42739908,
2.26220906,
5.42973461
],
[
6.02873059,
1.55522693,
9.20595009
],
[
8.1552875,
1.55522823,
1.88804927
],
[
1.30084216,
2.26220796,
12.74763557
],
[
3.42738432,
0.35349107,
1.88810794
],
[
6.02874534,
3.46394506,
12.7475769
],
[
1.30082741,
0.3534897,
9.20589142
],
[
8.15530225,
3.46394643,
5.42979329
],
[
2.99292585,
1.34418413,
7.46847779
],
[
6.46320389,
2.47325186,
7.16720691
],
[
1.73520043,
1.3441995,
0.15068258
],
[
7.72092937,
2.47323649,
14.48500172
],
[
6.46318913,
0.5645338,
0.15063511
],
[
2.99294053,
3.25290219,
14.4850492
],
[
7.72091461,
0.56451842,
7.46852533
],
[
1.73521498,
3.25291763,
7.16715937
],
[
0.3435801,
2.32198104,
3.95346351
],
[
9.11254956,
1.49545495,
10.68222119
],
[
5.07164237,
1.49541947,
3.36442531
],
[
4.38448736,
2.32201659,
11.27125912
],
[
0.34356535,
0.41326298,
3.36437857
],
[
9.11256431,
3.40417301,
11.27130586
],
[
4.38447261,
0.41329846,
10.6822678
],
[
5.07165712,
3.40413753,
3.95341684
]
] |
[
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_4085"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7169313557821097725183101
|
7169313557821097725183101976634867381983727137459310317678948408256466413014903756306565524992949142607098157971963892648971685779916062008172561492129015
| 2025-04-16T18:46:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.496237
|
[
[
35.98305903,
-8.82843188,
-7.92721336
],
[
-2.86389198,
-2.22535096,
8.05200695
],
[
-17.66727401,
-31.67254283,
13.00465336
],
[
3.07742,
42.28018356,
3.55198821
],
[
-12.91617091,
19.96458222,
20.04343782
],
[
18.70068109,
-53.48718582,
-23.66971311
],
[
15.10265721,
-29.29634392,
2.57138945
],
[
-13.99836338,
41.87340273,
7.73168703
],
[
-5.70559172,
46.26169724,
28.30788842
],
[
-10.30858951,
-43.94619877,
34.90860467
],
[
28.53017578,
17.46574486,
-7.75600612
],
[
13.75373656,
5.38865091,
-5.52842355
],
[
-10.72620047,
-6.4726064,
0.35162852
],
[
3.16469236,
1.35683345,
-7.89344212
],
[
-27.18894425,
41.97894236,
-20.34126481
],
[
6.45562623,
-28.61593001,
-36.81088599
],
[
30.49608196,
-7.70944553,
-1.13334253
],
[
8.07964256,
3.53240526,
-1.43064461
],
[
0.40432501,
25.4329214,
33.16443346
],
[
-2.87319011,
-14.58782513,
-4.00310455
],
[
-5.98924375,
-0.21199575,
-40.61634418
],
[
-53.51063741,
-18.48148603,
5.42267412
]
] |
[] | null | null | null | null | null | null | 61.407246
| 35.346569
| null |
CO_1063237523208380297094650
|
10632375232083802970946503344595500560135035703558093720401702151025583603677957885198374731165505282839699026251557962977329062077878880687666944719502952
|
4007022621824616890948710209972764400648410087309305832473189982813885537166728175938058111928550790628437702125557897203121030935670792403112682622166952
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81599701,
6.58018602,
1.17798301
],
[
3.78490297,
2.87580001,
1.154476
],
[
0.25797603,
6.714541,
1.020428
],
[
-0.08125998,
2.80055502,
1.23800801
],
[
5.63414923,
2.85631422,
3.60014079
],
[
5.9829472,
-0.7971388,
3.6478058
],
[
1.83007824,
2.79816722,
3.57700183
],
[
1.50478621,
-1.17655375,
3.82355382
],
[
3.84123802,
4.68977099,
0.70199701
],
[
4.10656199,
1.04747499,
0.65512302
],
[
-0.157504,
4.81709903,
0.76202402
],
[
-0.17920201,
0.95511498,
0.86245102
],
[
5.94476924,
4.86594722,
3.96847779
],
[
5.68584424,
0.98449321,
4.07227183
],
[
2.12911921,
4.64043421,
4.14537381
],
[
1.55197522,
0.98949325,
4.1168828
],
[
3.73705122,
2.79032322,
3.22779781
],
[
-0.05227578,
2.85831123,
3.1805688
],
[
5.62234598,
6.53344199,
1.768033
],
[
5.68627298,
3.04690503,
1.65303299
],
[
2.09093399,
6.660502,
2.08354001
],
[
1.95967099,
3.02430498,
1.60313698
]
] |
[
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_5829"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7175089337832074835059808
|
7175089337832074835059808665125645065467300928939850179550721576361002256807869620203188450720850660034691634328191119005149193584241161669487396796772676
| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,943.388961
|
[
[
-0.72750647,
-0.65120439,
1256.10999826
],
[
0.72750647,
0.65120439,
-1256.10999826
],
[
0.67047222,
0.62543003,
-1018.29778591
],
[
-0.67047222,
-0.62543003,
1018.29778591
],
[
-0.03589127,
0.02529162,
-27.2675691
],
[
0.03589127,
-0.02529162,
27.2675691
]
] |
[] | null | null | null | null | null | null | 1,256.110378
| 767.225394
| null |
CO_6989712098010821235339730
|
6989712098010821235339730171237024418260506628557412784645715863979146902882080067459046399164482411064871942701825005483895546449210566252553415149501258
|
7933962511548086514727696525124697256379459284118165916591918212365061517423355035694473489843882088595984960098469912350567913380755161322844241201340144
|
[
[
5.00589394,
0,
0
],
[
-0.00000692,
2.41024508,
0
],
[
-2.50297501,
-1.20518988,
5.39295902
]
] |
[
[
-0.00021386,
1.80776373,
1.34823947
],
[
2.50312581,
-0.60270868,
4.04471888
],
[
0.00005327,
0.60254971,
0.87846883
],
[
2.50285853,
0.60250523,
4.51448957
],
[
-0.00002045,
-0.60257711,
3.57494824
],
[
2.5029322,
1.80763206,
1.81801017
]
] |
[
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_7166"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7175967819920029013489170
|
7175967819920029013489170449252589789185404571769857014274051553462210324260101446013212933261269207140313358489526270544203945313546480836100229885850859
| 2025-04-16T18:05:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.383402
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-5.552344,
60.28854958
],
[
0,
5.552344,
-60.28854958
],
[
0,
5.55083975,
60.26645529
],
[
0,
-5.55083975,
-60.26645529
]
] |
[] | null | null | null | null | null | null | 60.543685
| 40.355077
| null |
CO_1296901600771803059175311
|
12969016007718030591753110683578873932925756333341267943632117342042680355734569191353371768378155296759871967740133095632700298476008109556232845789965767
|
536244940380724498024406365846936513240113869581925174420669453879426716182774771500599470287638500211549921561163710363663575688202820761534844085229130
|
[
[
4.43093454,
0,
0
],
[
0,
2.63340404,
0
],
[
0,
-0.00010512,
6.00377093
]
] |
[
[
2.21546727,
1.31664929,
3.00188519
],
[
0,
0,
0
],
[
2.21546727,
0.51319111,
1.17004643
],
[
2.21546727,
2.12010747,
4.83372395
],
[
0,
0.8034166,
4.17193295
],
[
0,
1.82988199,
1.83183743
]
] |
[
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_1803"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7136900118223135734592036
|
7136900118223135734592036083825820448166185984316736186323699729792289147635352480429323496216452413039405861211707391111433568407549259925243346804223815
| 2025-04-16T15:09:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.802281
|
[
[
-17.18653536,
-41.30847721,
85.68719606
],
[
-33.53202745,
1.53952144,
-59.5724542
],
[
-11.6019592,
16.60792469,
-32.84674407
],
[
3.1643914,
-2.64301771,
38.9469847
],
[
3.99454793,
-2.81076883,
-40.06308827
],
[
5.67428992,
-10.87723727,
46.65960661
],
[
16.36816054,
17.79651721,
-105.04953398
],
[
5.40302832,
-22.6763601,
90.9878048
],
[
-5.60689439,
14.23593783,
1.65863412
],
[
5.69469138,
0.00855662,
-1.12695493
],
[
-2.4943317,
-3.01790217,
4.6940762
],
[
-1.25427428,
13.51134188,
-34.95582295
],
[
-31.90806037,
-11.7848921,
5.02673757
],
[
10.99472651,
8.07202337,
-2.57371929
],
[
-0.86434764,
19.06321703,
15.10038343
],
[
-15.70459348,
-5.47495046,
-10.3329856
],
[
3.57739874,
12.6018677,
29.56715789
],
[
21.77945132,
9.38260427,
-41.31173033
],
[
29.38409901,
-16.8251189,
-6.82150644
],
[
41.73694634,
11.51247619,
-11.69362511
],
[
-26.76244088,
-11.73236378,
21.45803996
],
[
-19.89082684,
13.14069723,
8.49742142
],
[
19.03456698,
-8.32159668,
-1.93589174
]
] |
[] | null | null | null | null | null | null | 107.796277
| 40.517374
| null |
CO_1205033911297774065518163
|
12050339112977740655181632351767082513144977409147960983395343526903361948726666906020012209350919803214197831479381389984919201506369163219972084824894070
|
8525819539992612929305034155726903231869558707211153863071871483355605606498197678702502289357609812161442266753672231025605368730886434605402698366081414
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.87786898,
3.34194399,
3.40355499
],
[
3.38849698,
2.24388903,
5.766295
],
[
4.42323399,
2.02557102,
1.52543597
],
[
0.77852901,
3.39016098,
7.73809601
],
[
1.98036902,
0.39229301,
1.381729
],
[
3.17296298,
5.16731202,
7.92764698
],
[
0.69491001,
0.48055602,
5.92799199
],
[
4.48019198,
4.93529299,
3.35183902
],
[
1.75934301,
1.84663498,
4.74538598
],
[
3.54554002,
3.59826999,
4.50625502
],
[
0.200127,
2.57847701,
9.25586399
],
[
3.55913299,
0.712409,
0.34558698
],
[
1.744683,
4.81246899,
9.07926701
],
[
4.23921699,
0.71985997,
4.752066
],
[
0.93371902,
4.58339303,
4.53970399
],
[
0.23072297,
3.39838498,
2.47524998
],
[
5.10449,
2.13657802,
6.579015
],
[
2.61581602,
1.91257099,
2.37069799
],
[
2.53778597,
3.45915998,
7.149941
],
[
0.14887,
0.57539998,
2.148489
],
[
5.00920698,
4.920209,
7.208895
],
[
2.47706902,
0.752841,
6.759773
],
[
2.79467401,
4.66450399,
2.379877
]
] |
[
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_2672"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7133026521097208416069360
|
7133026521097208416069360680918261554489205300999148016113801787016808339117436634859414235646149310222499966341389298310277693892848143450438882640011910
| 2025-04-16T17:15:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.959732
|
[
[
8.56875607,
-37.05307794,
20.96632395
],
[
-8.56875607,
37.05307794,
-20.96632395
],
[
-14.49454314,
-6.51517209,
1.4673544
],
[
14.49454314,
6.51517209,
-1.4673544
],
[
8.56875607,
-37.05307794,
-20.96632395
],
[
-8.56875607,
37.05307794,
20.96632395
],
[
14.49454314,
6.51517209,
1.4673544
],
[
-14.49454314,
-6.51517209,
-1.4673544
],
[
29.78371535,
34.88128389,
-11.46682501
],
[
-29.78371535,
-34.88128389,
11.46682501
],
[
-13.50976063,
4.45220589,
14.11264141
],
[
13.50976063,
-4.45220589,
-14.11264141
],
[
-29.78371535,
-34.88128389,
-11.46682501
],
[
29.78371535,
34.88128389,
11.46682501
],
[
13.50976063,
-4.45220589,
14.11264141
],
[
-13.50976063,
4.45220589,
-14.11264141
],
[
4.33255471,
13.55629319,
15.98717528
],
[
-4.33255471,
-13.55629319,
-15.98717528
],
[
17.64522871,
17.27340172,
0.34272224
],
[
-17.64522871,
-17.27340172,
-0.34272224
],
[
4.33255471,
13.55629319,
-15.98717528
],
[
-4.33255471,
-13.55629319,
15.98717528
],
[
-17.64522871,
-17.27340172,
0.34272224
],
[
17.64522871,
17.27340172,
-0.34272224
]
] |
[] | null | null | null | null | null | null | 47.278555
| 28.800271
| null |
CO_6086104060296077328823369
|
6086104060296077328823369454441200584583407350565723059842877503553806594519555705952811375214240901538687232077489983199533192931604293107356861309449289
|
9655204353226344917251194067947380215778486869029613009368535564451655947910824838666202977550082930532241107989391379268748962020195424052331435061872482
|
[
[
5.52765987,
0,
0
],
[
0.87755903,
5.81728242,
0
],
[
0,
0,
9.92139162
]
] |
[
[
2.52355148,
3.44731612,
3.68076556
],
[
3.88166734,
2.36996614,
6.24062629
],
[
5.12476822,
2.3699681,
1.27989069
],
[
1.28045063,
3.44731438,
8.64150128
],
[
2.08477209,
0.53867501,
1.27993048
],
[
4.32044675,
5.27860741,
8.64146149
],
[
0.84167121,
0.53867288,
6.2405865
],
[
5.56354763,
5.27860955,
3.68080535
],
[
2.05854268,
2.04836396,
5.06281025
],
[
4.34667615,
3.7689183,
4.85858154
],
[
1.32332999,
2.04838748,
0.10214628
],
[
5.0818889,
3.76889483,
9.81924529
],
[
3.90789674,
0.86027702,
0.1021141
],
[
2.49732208,
4.95700524,
9.81927747
],
[
4.6431095,
0.86025356,
5.06284249
],
[
1.76210928,
4.95702876,
4.85854936
],
[
0.7346138,
3.53840092,
2.68001544
],
[
5.67060502,
2.27888128,
7.24137641
],
[
3.30844322,
2.27882717,
2.28071204
],
[
3.09677561,
3.53845503,
7.64067964
],
[
0.2958344,
0.62975965,
2.28068031
],
[
6.10938443,
5.18752255,
7.64071131
],
[
2.6579962,
0.62981375,
7.24140802
],
[
3.74722262,
5.18746845,
2.67998377
]
] |
[
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_3108"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7142821870734473527164867
|
7142821870734473527164867518522990126877801908833504286463179705848089147197716259324377265400668978105562796957086899890389725588373336096349339574945105
| 2025-04-16T16:50:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.877603
|
[
[
-1.71378615,
27.97759879,
-16.43453455
],
[
20.86160991,
12.33733657,
-3.87829
],
[
1.0369051,
22.09281003,
-19.70445171
],
[
-19.87650549,
4.99326022,
-19.49878751
],
[
17.51214435,
-6.86516357,
17.29817578
],
[
27.23010365,
-38.32624209,
12.22738923
],
[
-25.29451286,
1.3542168,
5.68321743
],
[
-10.61025738,
-7.89225271,
0.88260811
],
[
4.33924326,
7.51948121,
-15.95419454
],
[
-9.83820532,
-3.95422827,
4.66866539
],
[
7.12239743,
11.6651571,
-2.89012811
],
[
-2.99805364,
8.5967623,
26.82324608
],
[
-11.21913391,
-17.48466983,
8.73066518
],
[
-15.76432111,
30.02378753,
-24.00744696
],
[
-22.84290766,
-7.75664287,
-9.09050038
],
[
33.07953992,
5.87018741,
-20.96935339
],
[
-4.64935565,
-13.00715817,
2.59756979
],
[
6.64351268,
-12.60722699,
31.44132795
],
[
12.17459479,
-13.0184294,
-17.06773044
],
[
13.95483904,
-10.27253034,
26.59690776
],
[
-24.91512981,
-2.25792571,
5.16430637
],
[
8.22059754,
16.77459824,
-12.8456058
],
[
-2.45332632,
-15.76272598,
20.22694461
]
] |
[] | null | null | null | null | null | null | 48.578683
| 26.46865
| null |
CO_9031341037748172073507026
|
9031341037748172073507026126256970806733288585253059845179565398225947557078639603329037336653965804825903761215940475068922403807616577730144586687183883
|
10635789428167761874666813550594668585489536160116240169664719093238666533489687272650795222413956539076535470178083283399515081018334284051697059455628847
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43265498,
6.96351201,
2.19348002
],
[
4.51146101,
2.30279799,
2.35588098
],
[
1.40950202,
6.99769898,
2.348663
],
[
1.50758101,
2.33885401,
2.388783
],
[
2.92635501,
4.52247499,
0.12802401
],
[
2.90235999,
0.16648001,
4.62689801
],
[
0.01126899,
4.62434701,
4.63741102
],
[
5.89156099,
9.27678501,
4.58489801
],
[
4.33990698,
5.52054498,
0.96755202
],
[
4.54264098,
0.92583,
0.90148599
],
[
1.49827098,
5.52310101,
0.90823998
],
[
1.52340801,
0.98976202,
0.81273
],
[
4.56188499,
8.509847,
3.58508803
],
[
4.508812,
3.54609502,
3.93017599
],
[
1.63714201,
8.373065,
3.71439
],
[
1.40332399,
3.68476099,
3.831034
],
[
3.004405,
1.47675802,
3.22599602
],
[
5.87021001,
6.02999302,
3.11250401
],
[
0.05866099,
1.48340898,
3.28744498
],
[
2.90258198,
7.84255798,
1.31501399
],
[
3.07746602,
3.25605,
1.48278799
],
[
5.92822599,
7.82130802,
1.35536798
],
[
0.06376501,
3.31338398,
1.44905802
]
] |
[
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_933"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7142202513178633772864642
|
7142202513178633772864642713117675567807869572221453982072148469171972539045195061371062563788117556180892616675851513306752141507036734834804000915351743
| 2025-04-16T17:19:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.180595
|
[
[
-4.09843638,
3.77710202,
51.67677312
],
[
4.09843638,
-3.77710202,
-51.67677312
],
[
-4.07181548,
-3.78873706,
-51.67659135
],
[
4.07181548,
3.78873706,
51.67659135
],
[
-4.08856463,
3.78721866,
-51.70169413
],
[
4.08856463,
-3.78721866,
51.70169413
],
[
4.08822884,
3.78857597,
-51.66143733
],
[
-4.08822884,
-3.78857597,
51.66143733
],
[
93.22784801,
5.37092215,
-21.6451849
],
[
-93.22784801,
-5.37092215,
21.6451849
],
[
-93.17478798,
5.36757079,
-21.59145303
],
[
93.17478798,
-5.36757079,
21.59145303
],
[
-93.22809998,
-5.3583426,
-21.59647625
],
[
93.22809998,
5.3583426,
21.59647625
],
[
93.17619426,
-5.35089865,
-21.57968519
],
[
-93.17619426,
5.35089865,
21.57968519
],
[
-23.56102512,
5.9874527,
22.44965796
],
[
23.56102512,
-5.9874527,
-22.44965796
],
[
-23.64264431,
-5.9876976,
-22.34374037
],
[
23.64264431,
5.9876976,
22.34374037
],
[
-23.56730769,
5.994778,
-22.34048724
],
[
23.56730769,
-5.994778,
22.34048724
],
[
23.64842319,
5.97963786,
-22.47187824
],
[
-23.64842319,
-5.97963786,
22.47187824
]
] |
[] | null | null | null | null | null | null | 95.858189
| 60.296682
| null |
CO_1300791417537470109212899
|
13007914175374701092128995728733558288716282754092297300361293790815759310830158326726485398364053603300025447577094780886306404581356508716305882565175344
|
3303536261236601098994337842101639590612935879250730788237305181274153642552547494565075280111934078778673948040739815887895530968103785733316094662809182
|
[
[
8.06770405,
0,
0
],
[
0.0000254,
3.25693955,
0
],
[
0,
0,
12.48679438
]
] |
[
[
2.92416985,
1.93005932,
4.63251167
],
[
5.14355983,
1.32688012,
7.85428282
],
[
6.95788418,
1.32688123,
1.61083568
],
[
1.1098455,
1.93005838,
10.87595892
],
[
2.92415726,
0.3015896,
1.61088574
],
[
5.14357241,
2.95534995,
10.87590886
],
[
1.10983291,
0.30158843,
7.85423276
],
[
6.95789676,
2.95535112,
4.63256173
],
[
2.55348832,
1.14682376,
6.37191558
],
[
5.51424141,
2.11011568,
6.11487891
],
[
1.48042894,
1.14683688,
0.12855855
],
[
6.58730085,
2.11010256,
12.3582356
],
[
5.51422882,
0.4816459,
0.12851805
],
[
2.55350085,
2.77529353,
12.3582761
],
[
6.58728826,
0.48163278,
6.37195614
],
[
1.48044136,
2.77530671,
6.11483835
],
[
0.29313382,
1.98105525,
3.37299466
],
[
7.77459585,
1.27588419,
9.11379983
],
[
4.32699647,
1.27585391,
2.87044223
],
[
3.74073326,
1.98108558,
9.61635203
],
[
0.29312123,
0.35258548,
2.87040235
],
[
7.77460844,
2.90435396,
9.61639191
],
[
3.74072068,
0.35261575,
9.11383959
],
[
4.32700905,
2.90432369,
3.37295484
]
] |
[
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_4139"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7141460535089017573842192
|
7141460535089017573842192854911213111692677103908730858640518257504254642433487020376055793442052842090093017565604964040739229980785907255058409873083141
| 2025-04-16T17:32:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,978.006631
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-21.79636864,
-2.18813041
],
[
0,
21.79636864,
2.18813041
],
[
0,
21.75539809,
-2.0937918
],
[
0,
-21.75539809,
2.0937918
]
] |
[] | null | null | null | null | null | null | 21.905926
| 14.587283
| null |
CO_2516359332664244507648429
|
2516359332664244507648429837327127545759254606991321566976226187994045996257512591302689320710659323933640671635316305264466200065542041722946644243768719
|
2318279871057766754037755060266701413957601496231067916986795420479081498863302865836877896450071947072267273751827743863150739358227512549542418465984156
|
[
[
4.20545721,
0,
0
],
[
0,
2.19644044,
0
],
[
0,
-0.00011585,
5.85717368
]
] |
[
[
2.10272841,
1.09816225,
2.92858684
],
[
0,
0,
0
],
[
2.10272841,
0.42803131,
1.1414769
],
[
2.10272841,
1.76829324,
4.71569683
],
[
0,
0.67008544,
4.07006493
],
[
0,
1.52623911,
1.78710875
]
] |
[
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_1606"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7139150536671694285898278
|
7139150536671694285898278966129018192232286345471227543032630400414145367159946510625848530483002645618347475633126566889033749078272368017311925020581610
| 2025-04-16T17:18:18
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,888.238215
|
[
[
2.494157,
4.54389275,
54.59337547
],
[
-2.494157,
-4.54389275,
-54.59337547
],
[
2.66287331,
-4.57765718,
-54.58291595
],
[
-2.66287331,
4.57765718,
54.58291595
],
[
2.49242881,
4.55505894,
-54.58506402
],
[
-2.49242881,
-4.55505894,
54.58506402
],
[
-2.66141124,
4.58133018,
-54.58348984
],
[
2.66141124,
-4.58133018,
54.58348984
],
[
51.35674709,
10.14932507,
-42.36262835
],
[
-51.35674709,
-10.14932507,
42.36262835
],
[
-51.41273887,
10.14982168,
-42.31556381
],
[
51.41273887,
-10.14982168,
42.31556381
],
[
-51.40286685,
-10.13496154,
-42.32342082
],
[
51.40286685,
10.13496154,
42.32342082
],
[
51.34387393,
-10.13988708,
-42.35496018
],
[
-51.34387393,
10.13988708,
42.35496018
],
[
-33.65398072,
12.99028303,
39.41580885
],
[
33.65398072,
-12.99028303,
-39.41580885
],
[
-33.70340966,
-12.98211145,
-39.39031423
],
[
33.70340966,
12.98211145,
39.39031423
],
[
-33.65895496,
12.99129747,
-39.38172958
],
[
33.65895496,
-12.99129747,
39.38172958
],
[
33.70308775,
12.99098263,
-39.42650619
],
[
-33.70308775,
-12.99098263,
39.42650619
]
] |
[] | null | null | null | null | null | null | 67.356481
| 58.540212
| null |
CO_1055617799422725958388698
|
1055617799422725958388698141625858721079689298731719662927671317351114959813788669515976815222267675148990283882803924315569277374211498706340015883176405
|
7103140601734987716162928461970184010258878935444562587890842253140945574751681236142835532052767137837233151499730817411971164946212821655989803735024389
|
[
[
8.88935493,
0,
0
],
[
0.00002764,
3.15365394,
0
],
[
0,
0,
14.14221393
]
] |
[
[
3.22197978,
1.8688523,
5.24666062
],
[
5.66740242,
1.28480134,
8.89555373
],
[
7.66650561,
1.28480236,
1.82439005
],
[
1.22287665,
1.8688514,
12.31782442
],
[
3.22196632,
0.29202539,
1.82444677
],
[
5.66741594,
2.86162837,
12.3177677
],
[
1.22286314,
0.29202431,
8.89549702
],
[
7.66651912,
2.86162945,
5.24671733
],
[
2.81354655,
1.11045507,
7.21666368
],
[
6.07583571,
2.04319863,
6.92555066
],
[
1.63120207,
1.11046787,
0.14560204
],
[
7.25818025,
2.04318583,
13.99661188
],
[
6.07582219,
0.4663716,
0.14555612
],
[
2.81356007,
2.68728204,
13.99665781
],
[
7.25816673,
0.46635886,
7.21670955
],
[
1.63121541,
2.68729484,
6.9255048
],
[
0.32298742,
1.91823109,
3.82016487
],
[
8.56639484,
1.23542254,
10.32204942
],
[
4.76767664,
1.23539331,
3.25098724
],
[
4.12170563,
1.91826039,
10.89122687
],
[
0.3229739,
0.34140412,
3.2509421
],
[
8.56640836,
2.81224958,
10.89127201
],
[
4.12169217,
0.34143336,
10.3220945
],
[
4.76769009,
2.81222028,
3.82011973
]
] |
[
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_4179"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7148853154009187614822540
|
7148853154009187614822540522522235968860559188090397526921474179680305491800510203317562160238087397872252519122601398840091089489971517605974255866356225
| 2025-04-16T20:19:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,871.022168
|
[
[
-1.76667856,
-1.50501577,
3152.54837144
],
[
1.76667856,
1.50501577,
-3152.54837144
],
[
1.73218649,
1.54230599,
-2949.83206245
],
[
-1.73218649,
-1.54230599,
2949.83206245
],
[
-0.01600057,
0.00238562,
6.65150249
],
[
0.01600057,
-0.00238562,
-6.65150249
]
] |
[] | null | null | null | null | null | null | 3,152.549226
| 2,036.344574
| null |
CO_2758658910553451798794267
|
2758658910553451798794267360507877095488268147339826750367967388912016858328996262046672956444670542257277988283456519359756191063062005038716240094906294
|
10765953398383424568671771085847214422763299584232875827491487478825161023670473098931255219867829662568154283745445631561403333515560632066640619889963273
|
[
[
5.10097273,
0,
0
],
[
-0.00000662,
1.93485146,
0
],
[
-2.55051695,
-0.96751757,
5.62964039
]
] |
[
[
-0.00021796,
1.45119335,
1.40740985
],
[
2.55066717,
-0.48385971,
4.22223009
],
[
0.00005415,
0.48369747,
0.91702234
],
[
2.55039492,
0.48363613,
4.71261765
],
[
-0.00002211,
-0.48375076,
3.73184253
],
[
2.55047109,
1.45108431,
1.89779746
]
] |
[
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_7124"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7150699866880975810480622
|
7150699866880975810480622704945249912695276337835259613786548530660095845453109305458677583826214078368622497532262166960444141920379577778971978147347342
| 2025-04-16T16:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,950.380422
|
[
[
20.50375433,
-65.01329764,
27.22295358
],
[
-20.50375433,
65.01329764,
-27.22295358
],
[
-47.18382063,
-15.41472147,
15.09805359
],
[
47.18382063,
15.41472147,
-15.09805359
],
[
20.50375433,
-65.01329764,
-27.22295358
],
[
-20.50375433,
65.01329764,
27.22295358
],
[
47.18382063,
15.41472147,
15.09805359
],
[
-47.18382063,
-15.41472147,
-15.09805359
],
[
33.4106761,
46.20807747,
-22.22368346
],
[
-33.4106761,
-46.20807747,
22.22368346
],
[
-1.67929436,
-11.8142559,
23.92449849
],
[
1.67929436,
11.8142559,
-23.92449849
],
[
-33.4106761,
-46.20807747,
-22.22368346
],
[
33.4106761,
46.20807747,
22.22368346
],
[
1.67929436,
11.8142559,
23.92449849
],
[
-1.67929436,
-11.8142559,
-23.92449849
],
[
7.9788954,
30.86372492,
28.48004016
],
[
-7.9788954,
-30.86372492,
-28.48004016
],
[
30.67609752,
22.53714692,
0.86005205
],
[
-30.67609752,
-22.53714692,
-0.86005205
],
[
7.9788954,
30.86372492,
-28.48004016
],
[
-7.9788954,
-30.86372492,
28.48004016
],
[
-30.67609752,
-22.53714692,
0.86005205
],
[
30.67609752,
22.53714692,
-0.86005205
]
] |
[] | null | null | null | null | null | null | 73.404509
| 49.007438
| null |
CO_1988796707014176658508683
|
198879670701417665850868388623000710145803563514298506343086038852350236209958633254327171728599342934281820272786028510356406209511477910765664129749465
|
2955121759893063892725298245338266836214117863384658401590902073646511984869998082757859756818064294391773241679531902328979233840880767536127929827194078
|
[
[
5.54767947,
0,
0
],
[
1.73237251,
5.64454827,
0
],
[
0,
0,
10.0452856
]
] |
[
[
3.03736929,
3.34495411,
3.72672931
],
[
4.24268258,
2.29959429,
6.31855634
],
[
5.4902859,
2.29959623,
1.29587338
],
[
1.78976607,
3.34495238,
8.74941238
],
[
2.17118317,
0.52268006,
1.29591366
],
[
5.10886873,
5.1218685,
8.74937211
],
[
0.92357983,
0.52267796,
6.31851607
],
[
6.35647207,
5.12187061,
3.72676959
],
[
2.36587336,
1.98754144,
5.12603235
],
[
4.91417853,
3.65700701,
4.9192533
],
[
1.62800138,
1.98756421,
0.10342186
],
[
5.65205057,
3.65698429,
9.94186351
],
[
4.04799238,
0.8347328,
0.10338927
],
[
3.23205951,
4.80981565,
9.9418961
],
[
4.78586442,
0.83471008,
5.12606494
],
[
2.49418742,
4.80983844,
4.91922071
],
[
1.25528719,
3.43333428,
2.71348225
],
[
6.02476469,
2.21121418,
7.3318034
],
[
3.65403994,
2.21116155,
2.30919252
],
[
3.62601194,
3.43338691,
7.73609296
],
[
0.38910099,
0.61106008,
2.30916044
],
[
6.89095084,
5.03348838,
7.73612505
],
[
2.75982579,
0.6111127,
7.33183543
],
[
4.52022609,
5.03343575,
2.71345016
]
] |
[
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_3571"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7150450829079617253847420
|
7150450829079617253847420086800397050064211393445213009947018724486094365042627748056968219543272138742869948111071597248928433709029737112739735277809742
| 2025-04-16T18:30:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,927.563503
|
[
[
15.0825567,
-10.74501361,
32.94022198
],
[
-15.0825567,
10.74501361,
-32.94022198
],
[
15.07276196,
10.74595104,
-32.96698982
],
[
-15.07276196,
-10.74595104,
32.96698982
],
[
15.0847045,
-11.09925878,
-32.96403058
],
[
-15.0847045,
11.09925878,
32.96403058
],
[
-15.06787153,
-11.09845414,
-32.95938478
],
[
15.06787153,
11.09845414,
32.95938478
],
[
23.29730543,
33.37083917,
-34.12400108
],
[
-23.29730543,
-33.37083917,
34.12400108
],
[
-23.28203222,
33.36733407,
-34.13774202
],
[
23.28203222,
-33.36733407,
34.13774202
],
[
-23.29175022,
-33.37838815,
-34.13377487
],
[
23.29175022,
33.37838815,
34.13377487
],
[
23.29061687,
-33.37367269,
-34.14457044
],
[
-23.29061687,
33.37367269,
34.14457044
],
[
-48.09140553,
13.70376176,
8.80514111
],
[
48.09140553,
-13.70376176,
-8.80514111
],
[
-48.09448395,
-13.69058764,
-8.7909803
],
[
48.09448395,
13.69058764,
8.7909803
],
[
-48.10392902,
13.69631781,
-8.80311903
],
[
48.10392902,
-13.69631781,
8.80311903
],
[
48.10551028,
13.69338633,
-8.82179937
],
[
-48.10551028,
-13.69338633,
8.82179937
]
] |
[] | null | null | null | null | null | null | 53.123503
| 47.249847
| null |
CO_1080459318926489383886800
|
10804593189264893838868000640335002876252592742454929954696948710878737236546653513201101634460901651658653240290014389237907574082979192322004449867118894
|
10032166827527953850188522132395351126294806753980510629640501986473394183933296357510078284729726554834405380222969804438125859139097629095409142832465504
|
[
[
7.23570212,
0,
0
],
[
0.00002848,
5.13398336,
0
],
[
0,
0,
11.24159359
]
] |
[
[
2.62261099,
3.04239376,
4.17055104
],
[
4.61311973,
2.09158959,
7.07104267
],
[
6.24033732,
2.09159138,
1.45020087
],
[
0.9953934,
3.04239222,
9.7913929
],
[
2.62259676,
0.47540221,
1.45024594
],
[
4.61313397,
4.65858134,
9.79134783
],
[
0.99537916,
0.4754003,
7.07099754
],
[
6.24035156,
4.65858325,
4.1705961
],
[
2.29015549,
1.80776284,
5.73649918
],
[
4.94557523,
3.32622058,
5.50509453
],
[
1.32775808,
1.80778353,
0.11573851
],
[
5.90797277,
3.32619989,
11.12585483
],
[
4.94556105,
0.75922884,
0.11570201
],
[
2.29016967,
4.37475452,
11.12589133
],
[
5.90795853,
0.75920821,
5.73653561
],
[
1.32777213,
4.37477527,
5.50505804
],
[
0.26290726,
3.12277971,
3.0366349
],
[
6.97282347,
2.01120371,
8.20495881
],
[
3.88076641,
2.01115584,
2.58419771
],
[
3.35496431,
3.12282758,
8.65739582
],
[
0.26289302,
0.55578797,
2.58416177
],
[
6.97283771,
4.57819539,
8.6574317
],
[
3.35495014,
0.55583584,
8.20499463
],
[
3.88078059,
4.57814758,
3.03659902
]
] |
[
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_4473"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7152906332410154060386242
|
7152906332410154060386242654158125291183837950750037386626239613255292728249261107640462207222693198880070955135152926653248792731673768932612168247153389
| 2025-04-16T18:31:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.720471
|
[
[
0.0206812,
-0.0206812,
0
],
[
-0.0206812,
0.0206812,
0
],
[
-0.01554586,
-0.02064609,
-57.53442316
],
[
0.01554586,
0.02064609,
57.53442316
],
[
-0.02064609,
-0.01554586,
-57.53442316
],
[
0.02064609,
0.01554586,
57.53442316
]
] |
[] | null | null | null | null | null | null | 57.534429
| 38.366035
| null |
CO_1423102829041634524329035
|
1423102829041634524329035858620635505351330136578266719429729465664189866475307911607276986052138682320556701511643009776839565891347186414444632859415783
|
5913303338474006992619774614615770133117308373141345639181612880361356065122740670991321794934388780025959677259379823829873494178374534427897206605986626
|
[
[
4.25340983,
0,
0
],
[
2.00159725,
3.75301261,
0
],
[
-3.12754351,
-1.87653028,
5.617306
]
] |
[
[
1.50109758,
2.81490399,
1.40432613
],
[
1.62636584,
-0.9384218,
4.21297918
],
[
0.50044339,
0.93824837,
0.91501313
],
[
2.62701986,
0.9382338,
4.70229224
],
[
-0.50040297,
-0.93822407,
3.72366613
],
[
3.62786613,
2.81470615,
1.89363918
]
] |
[
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_6742"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7151917673432419258687153
|
7151917673432419258687153732758461230193336355776687510781894253541851801855401691946433552314397010432071678283220198021406962932194845662359124491322910
| 2025-04-16T17:56:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,952.729348
|
[
[
-11.11539921,
34.71043366,
-51.28770718
],
[
11.11539921,
-34.71043366,
51.28770718
],
[
-11.0763038,
-34.7318142,
50.99561063
],
[
11.0763038,
34.7318142,
-50.99561063
],
[
-11.12179389,
34.71638044,
50.9573966
],
[
11.12179389,
-34.71638044,
-50.9573966
],
[
11.07225311,
34.68640819,
51.3070942
],
[
-11.07225311,
-34.68640819,
-51.3070942
],
[
-16.85611266,
-42.12222038,
21.28817614
],
[
16.85611266,
42.12222038,
-21.28817614
],
[
16.84174206,
-42.15096812,
21.3217305
],
[
-16.84174206,
42.15096812,
-21.3217305
],
[
16.85185163,
42.13589111,
21.30618464
],
[
-16.85185163,
-42.13589111,
-21.30618464
],
[
-16.84837456,
42.13820679,
21.30224579
],
[
16.84837456,
-42.13820679,
-21.30224579
],
[
16.60319508,
-3.52478634,
5.662921
],
[
-16.60319508,
3.52478634,
-5.662921
],
[
16.6119615,
3.51154229,
-5.68588986
],
[
-16.6119615,
-3.51154229,
5.68588986
],
[
16.60142498,
-3.51422887,
-5.69363476
],
[
-16.60142498,
3.51422887,
5.69363476
],
[
-16.60838647,
-3.52212779,
-5.66238929
],
[
16.60838647,
3.52212779,
5.66238929
]
] |
[] | null | null | null | null | null | null | 62.918957
| 43.608303
| null |
CO_9327927290494177804855105
|
9327927290494177804855105168945938773537771551880499660112510755602160779399053842366522405919269507427920975556752697163585494231372150633310386281730504
|
3738097008634935617370688978676146316335636973657431679066393630671335187723117862007556474177702373744707154968089802952510808783113586645553293771781182
|
[
[
5.08129517,
0,
0
],
[
0.00002529,
4.8929836,
0
],
[
0,
0,
8.68304159
]
] |
[
[
1.84174012,
2.89957751,
3.22134658
],
[
3.23958034,
1.993406,
5.46169531
],
[
4.38229915,
1.99340768,
1.12013968
],
[
0.69902136,
2.89957607,
7.56290235
],
[
1.84172752,
0.4530858,
1.12017452
],
[
3.23959299,
4.43989785,
7.56286752
],
[
0.69900872,
0.45308402,
5.46166053
],
[
4.38231174,
4.43989968,
3.22138141
],
[
1.60827092,
1.72290265,
4.43088977
],
[
3.47304958,
3.17008086,
4.25215211
],
[
0.93242425,
1.72292243,
0.08939678
],
[
4.14889631,
3.17006112,
8.5936449
],
[
3.47303694,
0.72358901,
0.08936863
],
[
1.60828357,
4.1693945,
8.59367306
],
[
4.14888367,
0.72356927,
4.43091797
],
[
0.93243674,
4.16941428,
4.25212396
],
[
0.18463067,
2.97619001,
2.34550621
],
[
4.89668983,
1.91679354,
6.33753567
],
[
2.72528276,
1.916748,
1.99604234
],
[
2.3560377,
2.97623555,
6.68699945
],
[
0.18461803,
0.52969816,
1.99601458
],
[
4.89670243,
4.36328539,
6.68702716
],
[
2.3560251,
0.5297437,
6.33756338
],
[
2.7252954,
4.3632398,
2.34547851
]
] |
[
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_3789"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1265161028810993348902832
|
12651610288109933489028320450009228106785129886933541758741187205427783810382508926613157495308248019711839405795497681304264687677415727288606367702065668
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.420039
|
[
[
-36.66237469,
-62.21298832,
34.35163358
],
[
-73.98386683,
61.57213134,
16.51990375
],
[
24.05064231,
31.32979256,
13.75571646
],
[
83.40545467,
-28.4222644,
-31.48823848
],
[
8.60174362,
16.05374522,
-9.58304198
],
[
7.39245602,
-15.23774242,
-41.57548513
],
[
15.50601648,
68.93020032,
-37.941395
],
[
-4.05119033,
-35.51308765,
-72.09963617
],
[
5.3211362,
-6.5159136,
50.08466731
],
[
-13.24233992,
56.21206055,
56.34494191
],
[
-2.52480083,
-28.57757611,
53.42549217
],
[
5.52875227,
1.77950981,
89.46189123
],
[
17.92702683,
-75.02711082,
-5.92079868
],
[
4.77126674,
20.84841457,
-9.87224241
],
[
-30.91977249,
12.42062082,
-58.81507343
],
[
7.73255453,
-72.62014917,
-34.99732494
],
[
-38.16446605,
-12.34145038,
7.84569213
],
[
-37.5862124,
17.52717266,
-5.65044648
],
[
61.56261633,
14.15638942,
-20.94202554
],
[
26.4724222,
4.34557481,
-3.4845505
],
[
23.18078845,
-8.02560973,
-34.70935609
],
[
-36.38309525,
2.3408954,
-17.3337661
],
[
-0.79080914,
29.75323942,
24.78331895
],
[
-17.14395552,
7.22415223,
37.84011613
]
] |
[] | null | null | null | null | null | null | 97.660878
| 58.771972
| null |
CO_3242528042317661466205089
|
3242528042317661466205089075176605623481546658894389350337346346010468416232977307498645741118470487931304715968485304857296289805061906509288918105681234
|
11498541865981157185807126105924340283957939882476436330723905329339875419631270621222672482793971109219278415008356410189332561238656145035703210374096203
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.92951002,
6.62666101,
1.06602699
],
[
3.967836,
2.53850603,
1.18375702
],
[
-0.121686,
6.73667701,
1.193633
],
[
-0.10397899,
3.01080498,
1.30933602
],
[
5.51756322,
2.92853723,
3.7158328
],
[
5.77943421,
-0.76880278,
3.77402981
],
[
1.71270821,
2.6568852,
3.74369282
],
[
2.09195425,
-0.96091879,
3.54505481
],
[
3.84020501,
4.67004601,
0.66150998
],
[
4.16806397,
0.78843701,
0.54402702
],
[
-0.11933302,
4.92377401,
0.69706201
],
[
-0.16188897,
1.07632801,
0.71664702
],
[
5.40882323,
5.0159732,
4.11124283
],
[
5.46840425,
1.0630492,
4.1900588
],
[
2.29123023,
4.60866325,
4.11216582
],
[
1.9523992,
0.93990923,
4.11642681
],
[
3.81826924,
2.76875121,
3.06243881
],
[
3.85861424,
-0.87586275,
3.1865938
],
[
-0.19185877,
2.76593821,
3.37669379
],
[
-0.0025708,
-0.9129648,
3.2503188
],
[
5.68348098,
6.72782202,
1.78516702
],
[
5.74793498,
2.93415598,
1.69919
],
[
1.95077801,
6.473185,
1.475489
],
[
1.91934298,
2.679624,
1.37085002
]
] |
[
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_5169"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1265778877043089156765289
|
12657788770430891567652898863977254579393978632085981704351954468819487554301154851575465475198668535012862360672678588013697301774335655914382223151170645
| 2025-04-16T18:21:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.896083
|
[
[
-34.9914832,
-35.5113034,
51.99410578
],
[
-16.70152152,
-38.14456147,
-37.44441767
],
[
40.58613383,
10.60343576,
-23.06218654
],
[
-22.41002376,
21.21782791,
33.759919
],
[
12.55499936,
-29.59807492,
-37.27567307
],
[
-77.09635958,
66.88225536,
31.63462975
],
[
-16.66586834,
-2.14040137,
-62.33205201
],
[
41.53230365,
48.36098138,
39.70799655
],
[
-13.7384356,
-15.82959687,
30.57314651
],
[
-14.11396361,
-12.49856702,
30.7331734
],
[
-20.98292616,
-9.82222544,
36.91457144
],
[
-4.27554168,
-31.0081782,
-4.48340973
],
[
11.87049939,
10.30016595,
25.6784364
],
[
2.33538918,
46.46545854,
-25.54747208
],
[
0.50572279,
23.0392038,
41.11903045
],
[
11.12886721,
-63.45612444,
-39.36769504
],
[
-6.18557499,
9.68868665,
-22.46647705
],
[
11.94999174,
-40.53108683,
-12.45866697
],
[
6.54987368,
-21.9564935,
-24.65403384
],
[
-9.07482145,
37.3633721,
-1.7598221
],
[
87.25016909,
-21.10318607,
-27.08017925
],
[
-2.43319098,
-22.05750652,
26.19299555
],
[
12.40576069,
69.73593273,
-30.37591974
]
] |
[] | null | null | null | null | null | null | 106.854268
| 52.962126
| null |
CO_1125694705412613587998195
|
11256947054126135879981955900272138513567068290351551559908029402722017605788049522155643480221582952603754882582011222905677182623173376236728916762971033
|
12420867802404169608804898837622374914700175709620687157364468658780048241875822718209474373995382105104565575106776018369369241799652455622418304522018787
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.84777001,
3.35178902,
3.41792898
],
[
3.53823801,
2.29319099,
5.907993
],
[
4.16920102,
2.11038999,
1.42929198
],
[
0.83673602,
3.41534199,
7.76837902
],
[
1.83253002,
0.34549099,
1.38869499
],
[
3.32725202,
5.02967201,
8.01894101
],
[
0.897867,
0.48179398,
5.909899
],
[
4.32896,
4.83968198,
3.40267301
],
[
1.86544501,
2.00330801,
4.73177099
],
[
3.82799499,
3.35662099,
4.36967299
],
[
5.114213,
2.89857299,
9.20510399
],
[
3.41815499,
0.93125602,
0.17248601
],
[
1.52087097,
4.92475903,
8.92722698
],
[
4.32241498,
0.46700099,
4.93592498
],
[
1.24428601,
4.77103298,
4.41593298
],
[
0.23053401,
3.69538502,
2.47677798
],
[
0.03044198,
1.94307102,
6.86638597
],
[
2.34537898,
2.10848701,
2.016358
],
[
2.70932899,
3.31003698,
7.41521099
],
[
0.077205,
0.64653501,
2.06833701
],
[
4.78490499,
4.77219299,
7.05357602
],
[
2.60701098,
0.757552,
6.745571
],
[
2.85609397,
4.413465,
2.23389498
]
] |
[
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_2800"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1265368655225307697545496
|
12653686552253076975454966125210551357932305990296479673028066398664277380561128262658719909780133960255105641051503003088342232122926139977113469530012545
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.119228
|
[
[
26.84056912,
-4.33895646,
-2.36057604
],
[
13.60320344,
-5.61857134,
-38.92372876
],
[
-32.2830847,
48.44934492,
3.22274078
],
[
-2.98494238,
-47.23066122,
61.89272446
],
[
15.58862916,
-1.29994614,
-26.99740575
],
[
5.63388618,
3.65885711,
15.24412295
],
[
-10.25789415,
-52.96700861,
10.48705892
],
[
-4.81900258,
40.87546025,
33.31725424
],
[
7.56671338,
22.62290796,
-5.58831201
],
[
5.62715572,
-25.96946299,
18.89247864
],
[
-2.77116973,
26.75993634,
5.67151953
],
[
-13.94222466,
-8.97511676,
-5.0240929
],
[
-11.57275649,
-7.47828699,
8.8566411
],
[
-4.85411017,
-5.56486749,
-62.94703641
],
[
5.52461042,
-22.38425621,
5.73156199
],
[
4.72467105,
-30.25169296,
-12.72527596
],
[
11.29645044,
0.35360842,
3.9163639
],
[
29.52173773,
14.92011588,
-2.42318617
],
[
-43.00428263,
9.26768242,
22.92072787
],
[
12.01222391,
14.19424672,
-13.84715161
],
[
-25.41667593,
6.64203647,
-3.61128209
],
[
22.27670158,
-12.03391955,
17.72941557
],
[
4.3882526,
25.00664198,
-10.32980949
],
[
-12.69867602,
11.36191505,
-23.10473834
]
] |
[] | null | null | null | null | null | null | 77.91248
| 34.62336
| null |
CO_7686024220103321684078958
|
7686024220103321684078958663741912945258873645087708214541911968742453860129708184462510370902757195280374470607679348283333415852802211396570451152318499
|
10813673246229432146868711674241444600321217479728612278296207603510833549890715481391984007830753707379983470573287659470383876527222033119654091513395641
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.69505497,
6.705422,
1.28715799
],
[
3.764965,
2.97692001,
1.25937999
],
[
0.090228,
6.537327,
1.17638198
],
[
0.02848498,
2.87665098,
1.09016202
],
[
5.68334324,
2.81680622,
3.5768028
],
[
5.72473024,
-1.05504275,
3.58403179
],
[
1.8678362,
3.00831223,
3.63896181
],
[
1.84600425,
-0.95595479,
3.67345682
],
[
3.75148802,
4.82398098,
0.87445202
],
[
3.69526098,
1.02259101,
0.77769598
],
[
0.10602198,
4.67247499,
0.702977
],
[
0.21217801,
0.84389902,
0.78371003
],
[
5.85110523,
4.68961022,
4.00250082
],
[
5.69755424,
0.8883662,
4.12808982
],
[
1.76164525,
4.84332325,
4.12864281
],
[
1.87010822,
1.10786723,
4.15766982
],
[
3.82510023,
2.93161424,
3.29325582
],
[
3.72362922,
-1.03023079,
3.24589684
],
[
0.08335023,
2.75711322,
3.09229579
],
[
-0.02044979,
-1.01503377,
3.25352482
],
[
5.77535298,
6.564464,
1.64086102
],
[
5.685392,
2.92796498,
1.567157
],
[
1.87561098,
6.33833598,
1.71452498
],
[
1.95603698,
2.85536101,
1.725722
]
] |
[
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_4922"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1266183303966971493433779
|
12661833039669714934337795398396591995194077497739636697597034319121970023644915194310298604151778822866193935842782951686474321839747936193346051999519015
| 2025-04-16T16:23:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.995366
|
[
[
41.12240956,
5.50870782,
-13.71408848
],
[
-29.93376574,
-28.66123806,
-36.77360939
],
[
-36.20947436,
22.80285359,
0.37223271
],
[
31.55693553,
-24.64845061,
-39.53303223
],
[
5.36002181,
14.45193555,
20.10105956
],
[
-16.83178623,
11.3866121,
17.48956734
],
[
-7.6937598,
30.88570737,
12.27822446
],
[
13.92836508,
-19.43824136,
49.99706624
],
[
-10.00652298,
-40.88142118,
-20.60819572
],
[
-15.37904734,
13.88968219,
-4.64282111
],
[
1.27482949,
-14.44084637,
6.42166615
],
[
9.01411448,
12.21176636,
-5.51109371
],
[
-1.41339885,
-11.66626243,
-11.15662174
],
[
9.67582029,
3.81177585,
6.21978705
],
[
9.32966996,
-6.10485132,
-21.62736525
],
[
-14.79459466,
8.27339198,
20.5855485
],
[
3.6479497,
12.90599113,
-18.84010407
],
[
-9.06788119,
-3.87250405,
0.17617468
],
[
-14.89794459,
-18.6501256,
31.81958472
],
[
-3.77242139,
10.591955,
-3.37587639
],
[
-1.99873263,
-1.83440987,
9.20451255
],
[
22.32212174,
7.21791838,
-5.03619679
],
[
3.46043414,
7.15487449,
11.99864406
],
[
11.30665797,
9.1051646,
-5.84504953
]
] |
[] | null | null | null | null | null | null | 56.269414
| 27.808553
| null |
CO_1249016588562915383233388
|
12490165885629153832333880214344354692706061724548673393245954585035147573017162855866064399951045227056969785191115719276791241805631621497534826442378042
|
11313295918870084685793386122695936360006072601872762498492494175963744474438604498819324455732203423689452456786789278376758713380646253373637325774959565
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43852901,
7.02665,
2.299442
],
[
4.48050298,
2.403237,
2.37640602
],
[
1.50992701,
6.86652203,
2.27559399
],
[
1.49877999,
2.30948801,
2.43556602
],
[
2.95324002,
4.65173902,
4.62030901
],
[
2.95989098,
9.27332002,
0.021443
],
[
5.92593598,
4.59282498,
4.626944
],
[
5.90921699,
0.064736,
4.55397998
],
[
4.51846298,
5.652046,
0.877583
],
[
4.50900901,
0.84096002,
1.00608602
],
[
1.47937501,
5.59887798,
0.80202898
],
[
1.43907599,
0.83833101,
1.013859
],
[
4.431316,
8.43150802,
3.74957801
],
[
4.426527,
3.76568299,
3.72688102
],
[
1.47849499,
8.40708099,
3.81535199
],
[
1.51927,
3.74928601,
3.68918201
],
[
2.96244902,
6.00812302,
3.26533003
],
[
2.99153298,
1.48179198,
3.31014398
],
[
0.07678198,
6.03098602,
3.10716498
],
[
5.904828,
1.469844,
3.28850503
],
[
2.99140301,
7.84824002,
1.39548401
],
[
2.856614,
3.210692,
1.42449102
],
[
5.91943699,
7.810812,
1.39272599
],
[
5.870315,
3.23230402,
1.406821
]
] |
[
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_148"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264572341721535045333069
|
12645723417215350453330699473715800581390282402156399258434808705985546624022245748099365467941049715216656224447461648820974317654823221536020815204466474
| 2025-04-16T16:09:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,940.533303
|
[
[
7.27994782,
21.51184176,
3.58221924
],
[
-7.27994782,
-21.51184176,
-3.58221924
],
[
7.27231503,
-21.52434431,
-3.55927133
],
[
-7.27231503,
21.52434431,
3.55927133
],
[
7.27994782,
21.51184176,
-3.58221924
],
[
-7.27994782,
-21.51184176,
3.58221924
],
[
-7.27231503,
21.52434431,
-3.55927133
],
[
7.27231503,
-21.52434431,
3.55927133
],
[
42.67436362,
0.03605209,
5.60865034
],
[
-42.67436362,
-0.03605209,
-5.60865034
],
[
-42.66111276,
0.03634598,
5.59447593
],
[
42.66111276,
-0.03634598,
-5.59447593
],
[
-42.67436362,
-0.03605209,
5.60865034
],
[
42.67436362,
0.03605209,
-5.60865034
],
[
42.66111276,
-0.03634598,
5.59447593
],
[
-42.66111276,
0.03634598,
-5.59447593
],
[
-23.88568281,
11.72740342,
32.4180929
],
[
23.88568281,
-11.72740342,
-32.4180929
],
[
-23.8750203,
-11.72021118,
-32.43360366
],
[
23.8750203,
11.72021118,
32.43360366
],
[
-23.88568281,
11.72740342,
-32.4180929
],
[
23.88568281,
-11.72740342,
32.4180929
],
[
23.8750203,
11.72021118,
-32.43360366
],
[
-23.8750203,
-11.72021118,
32.43360366
]
] |
[] | null | null | null | null | null | null | 43.04137
| 35.990029
| null |
CO_2532163566230503712037247
|
2532163566230503712037247052850776633286109368038287166845051627523815931577846954926592736246131083403258232059727547530891549374990067474394423451093794
|
9498282878215968746726672561377147681648573608859141053556766877685705732598187949518950336946635849558085168380695837865561095811981056583837313941939585
|
[
[
6.76082699,
0,
0
],
[
0.00002551,
4.31733847,
0
],
[
0,
0,
10.32566908
]
] |
[
[
2.45048953,
2.55845076,
3.8307496
],
[
4.31036253,
1.75888766,
6.49491959
],
[
5.8307867,
1.75888911,
1.33204374
],
[
0.93006541,
2.55844948,
8.9936255
],
[
2.45047699,
0.39978158,
1.33208516
],
[
4.31037506,
3.91755695,
8.99358414
],
[
0.93005282,
0.39978002,
6.49487817
],
[
5.83079924,
3.91755851,
3.83079096
],
[
2.13985329,
1.52020823,
5.26910992
],
[
4.62099882,
2.79713014,
5.05655927
],
[
1.24061747,
1.52022566,
0.10630856
],
[
5.5202347,
2.79711276,
10.2193603
],
[
4.62098629,
0.63846085,
0.10627504
],
[
2.13986582,
3.67887752,
10.21939381
],
[
5.52022211,
0.63844347,
5.26914337
],
[
1.24062989,
3.67889495,
5.05652576
],
[
0.24565191,
2.62605,
2.78922082
],
[
6.5152002,
1.69128836,
7.53644831
],
[
3.62607318,
1.69124823,
2.37364657
],
[
3.13477887,
2.62609019,
7.9520224
],
[
0.24563932,
0.46738071,
2.37361361
],
[
6.51521274,
3.84995765,
7.95205536
],
[
3.13476634,
0.4674209,
7.53648121
],
[
3.62608572,
3.84991746,
2.78918786
]
] |
[
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_3855"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264507645249546062696428
|
12645076452495460626964287807914642146920826014685494756088602793201891854414775179011328260668858039212731275115909357307028662120216678106073256247500972
| 2025-04-16T17:26:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.124159
|
[
[
-5.08038564,
-40.49318055,
17.72216727
],
[
5.08038564,
40.49318055,
-17.72216727
],
[
6.51404554,
4.15072006,
-12.7901109
],
[
-6.51404554,
-4.15072006,
12.7901109
],
[
-5.08038564,
-40.49318055,
-17.72216727
],
[
5.08038564,
40.49318055,
17.72216727
],
[
-6.51404554,
-4.15072006,
-12.7901109
],
[
6.51404554,
4.15072006,
12.7901109
],
[
45.25430969,
47.69163544,
-10.48172059
],
[
-45.25430969,
-47.69163544,
10.48172059
],
[
-28.84097389,
18.52401688,
13.63759755
],
[
28.84097389,
-18.52401688,
-13.63759755
],
[
-45.25430969,
-47.69163544,
-10.48172059
],
[
45.25430969,
47.69163544,
10.48172059
],
[
28.84097389,
-18.52401688,
13.63759755
],
[
-28.84097389,
18.52401688,
-13.63759755
],
[
13.42120798,
22.22168233,
31.22852757
],
[
-13.42120798,
-22.22168233,
-31.22852757
],
[
14.60835939,
32.48640491,
11.64602205
],
[
-14.60835939,
-32.48640491,
-11.64602205
],
[
13.42120798,
22.22168233,
-31.22852757
],
[
-13.42120798,
-22.22168233,
31.22852757
],
[
-14.60835939,
-32.48640491,
11.64602205
],
[
14.60835939,
32.48640491,
-11.64602205
]
] |
[] | null | null | null | null | null | null | 66.575604
| 40.164236
| null |
CO_1661995090606913267346886
|
1661995090606913267346886859922930045180697947040979241022318068324020798506564623970910527649313639249932098854330536136402897205076100574226486951558177
|
10596426982392458788524375386558919757111678197557355577757754739530720207682147896662209306604724487167265426390127900354043533713029262080370386649783366
|
[
[
6.64357243,
0,
0
],
[
1.05471883,
6.99166338,
0
],
[
0,
0,
11.92430167
]
] |
[
[
3.03300084,
4.14325317,
4.42383091
],
[
4.66529033,
2.84841001,
7.50047103
],
[
6.15934584,
2.84841237,
1.53827238
],
[
1.53894536,
4.14325108,
10.3860297
],
[
2.50564158,
0.64742161,
1.5383202
],
[
5.19264961,
6.34424178,
10.38598188
],
[
1.01158605,
0.64741905,
7.50042321
],
[
6.68670514,
6.34424434,
4.42387873
],
[
2.47411702,
2.46188345,
6.08487993
],
[
5.22417415,
4.52977974,
5.83942195
],
[
1.59048111,
2.46191171,
0.12276736
],
[
6.10781013,
4.52975154,
11.80153424
],
[
4.69681487,
1.03394797,
0.12272868
],
[
3.0014763,
5.95771521,
11.80157292
],
[
5.58045085,
1.03391977,
6.08491867
],
[
2.11784026,
5.95774349,
5.83938327
],
[
0.88291612,
4.25272599,
3.22105142
],
[
6.81537505,
2.73893712,
8.70325052
],
[
3.9763449,
2.73887209,
2.74113748
],
[
3.72194627,
4.25279102,
9.18316426
],
[
0.35555683,
0.75689423,
2.74109934
],
[
7.34273433,
6.23476889,
9.18320233
],
[
3.19458698,
0.75695925,
8.70328852
],
[
4.50370418,
6.23470386,
3.22101336
]
] |
[
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_3042"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264833776567506423057480
|
12648337765675064230574803685760695305409309728205252798392678542324796476860432298418448702136147344133663684440695395279250769640537532198473378376371404
| 2025-04-16T19:57:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.16013
|
[
[
1.56837449,
-25.06491434,
-19.82371812
],
[
3.39102361,
32.12100769,
7.60341637
],
[
8.48978835,
16.84973894,
35.11042063
],
[
-11.94870437,
-3.41432825,
9.2632886
],
[
-3.57078719,
-6.28709169,
-3.21697577
],
[
-12.77509702,
-1.32067632,
21.78135449
],
[
0.60509877,
-6.17731225,
10.09110169
],
[
38.79505917,
-21.28870078,
-83.06967978
],
[
9.62888201,
15.98236186,
-5.85153509
],
[
-23.7728459,
-14.51175407,
37.28829452
],
[
17.69074683,
-24.95889198,
-0.36232586
],
[
7.153804,
-22.00194876,
29.70130567
],
[
7.82968448,
-15.67546069,
2.7081887
],
[
14.19570879,
34.03400732,
-17.95630655
],
[
-28.2243032,
-21.21987094,
11.75535359
],
[
-10.17727525,
38.793562,
-18.17723661
],
[
-1.88553898,
-1.50791923,
-10.40532081
],
[
-0.58855942,
16.07477636,
-2.58021165
],
[
-3.35632882,
-6.44765737,
-13.96473909
],
[
22.44945497,
-1.99895658,
10.96961693
],
[
-21.28616822,
18.07224284,
2.95030364
],
[
-14.21201739,
-0.05222055,
-3.8145955
]
] |
[] | null | null | null | null | null | null | 94.121396
| 29.300732
| null |
CO_1208134909198061508748576
|
12081349091980615087485762560598051119089324036001124937899208392296297580473270326993538984301461385948492571922501786846144383345517897840421206153051895
|
12685846625671807430128103298554463532307887969109692989386242741787859111524266924571925150165826588025944315882418085414277537075403464994423725374918503
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.824298,
6.63810499,
1.19674398
],
[
3.788411,
2.78432299,
1.25273998
],
[
0.26241,
6.68335198,
0.92257
],
[
-0.00859601,
2.83645499,
1.12546301
],
[
5.68995123,
2.87340024,
3.58570483
],
[
6.11948224,
-0.87662577,
3.55707682
],
[
1.87797624,
2.8295342,
3.66374779
],
[
1.32485922,
-0.95870778,
3.9709998
],
[
3.68546602,
4.70333502,
0.772619
],
[
3.88140802,
0.92732402,
0.89036798
],
[
-0.166206,
4.88356401,
0.70786802
],
[
-0.047196,
1.01000098,
0.66454899
],
[
5.73826623,
4.85825224,
3.83237181
],
[
5.56569523,
0.90436323,
4.05817482
],
[
2.08093821,
4.84186722,
4.1070718
],
[
1.90719021,
0.78149923,
4.14498682
],
[
3.75665623,
2.8069242,
3.29642279
],
[
-0.02786579,
2.66676922,
3.2371778
],
[
5.643207,
6.75145402,
1.78731003
],
[
5.63318602,
2.90634301,
1.596377
],
[
1.99645702,
6.52925498,
1.93639201
],
[
1.87316702,
2.86005503,
1.66237302
]
] |
[
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_5613"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264274359467095559580919
|
12642743594670955595809195025197937071114188411758870473774890920875180627890748157201094221656717572582422565076373400611830429376941846980129756078109758
| 2025-04-16T16:08:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.739309
|
[
[
-4.75920502,
47.94832371,
-28.5131537
],
[
29.22361006,
-21.66199691,
-37.07779595
],
[
13.62238039,
29.61744753,
-50.54930064
],
[
-2.2789778,
-31.99664078,
53.75130416
],
[
-3.78949952,
43.50841736,
-40.54402312
],
[
-0.37744505,
-65.28592361,
18.15104239
],
[
-39.80636489,
-9.56951112,
15.70371183
],
[
63.04206048,
32.42633441,
-10.44339471
],
[
5.88175225,
-3.29180844,
-12.16131591
],
[
-31.28590468,
-36.04426996,
25.76703096
],
[
10.6339468,
-19.33155422,
37.24481236
],
[
-5.07765688,
32.07997401,
29.37249199
],
[
-6.22786067,
-48.78244711,
2.66597976
],
[
-13.27511767,
61.28998355,
-50.90265736
],
[
9.25342393,
-70.04682173,
-14.89925291
],
[
-20.50756039,
48.77346382,
-48.02111362
],
[
11.62043655,
12.10008403,
59.09013429
],
[
6.54671144,
-22.04595556,
23.43959676
],
[
-28.51442719,
-15.17728688,
-21.03490181
],
[
12.06158318,
26.32430273,
50.23009992
],
[
3.88074556,
-19.81170539,
-3.90391061
],
[
-9.86663115,
28.97757723,
2.63462218
]
] |
[] | null | null | null | null | null | null | 80.769867
| 52.023596
| null |
CO_8890887272229445999531113
|
8890887272229445999531113875670868625818137949230690946335371771046177458276548113928309676602142660540028351507093377850577715078644173485112536092103123
|
10830241264937784751521576119322603583286688255032272746512360760086305207272767505325184199669974546628505212676085766856567187318189768208553454906281741
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82656801,
6.52715002,
1.46610102
],
[
3.767194,
2.86087499,
1.27685703
],
[
0.08288397,
6.63396498,
1.26128397
],
[
-0.10612502,
2.95293802,
0.98985499
],
[
5.65501924,
2.8129012,
3.47521083
],
[
5.94467721,
-0.83728377,
3.70879284
],
[
1.9931232,
2.89744224,
3.72231782
],
[
1.50651821,
-0.90295477,
4.0183038
],
[
3.58283003,
4.78845201,
0.99198599
],
[
3.934411,
1.04519698,
1.035117
],
[
0.19744498,
4.77807601,
0.46693902
],
[
0.17132002,
0.78566798,
0.85986202
],
[
5.67141923,
4.92190824,
3.90207181
],
[
5.06893723,
0.6958992,
4.09932279
],
[
1.78867525,
4.92433822,
4.43475179
],
[
2.2840912,
0.93558622,
4.2781828
],
[
3.74080722,
3.06363623,
3.12953579
],
[
0.29205425,
3.2118102,
2.84811081
],
[
5.87655501,
6.70167299,
1.804971
],
[
5.72960698,
2.66292502,
1.48730801
],
[
1.96498002,
6.74808099,
2.149169
],
[
-0.05553578,
-0.13460878,
4.13763782
]
] |
[
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_5850"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264912384271679763379149
|
12649123842716797633791490169081030553516014493347078570889310700710243908265597164925356972967880719473305201390809212145698484868094589687764389220194505
| 2025-04-16T18:24:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,941.15324
|
[
[
0.57772902,
-34.7809566,
20.01700577
],
[
-0.57772902,
34.7809566,
-20.01700577
],
[
-0.26844223,
5.80169308,
-10.57547143
],
[
0.26844223,
-5.80169308,
10.57547143
],
[
0.57772902,
-34.7809566,
-20.01700577
],
[
-0.57772902,
34.7809566,
20.01700577
],
[
0.26844223,
-5.80169308,
-10.57547143
],
[
-0.26844223,
5.80169308,
10.57547143
],
[
39.82270125,
41.33766578,
-7.40109645
],
[
-39.82270125,
-41.33766578,
7.40109645
],
[
-27.691015,
19.7233277,
10.56588649
],
[
27.691015,
-19.7233277,
-10.56588649
],
[
-39.82270125,
-41.33766578,
-7.40109645
],
[
39.82270125,
41.33766578,
7.40109645
],
[
27.691015,
-19.7233277,
10.56588649
],
[
-27.691015,
19.7233277,
-10.56588649
],
[
10.24872881,
10.65676191,
20.29635514
],
[
-10.24872881,
-10.65676191,
-20.29635514
],
[
15.45938596,
22.06308975,
2.42257745
],
[
-15.45938596,
-22.06308975,
-2.42257745
],
[
10.24872881,
10.65676191,
-20.29635514
],
[
-10.24872881,
-10.65676191,
20.29635514
],
[
-15.45938596,
-22.06308975,
2.42257745
],
[
15.45938596,
22.06308975,
-2.42257745
]
] |
[] | null | null | null | null | null | null | 57.874229
| 32.972351
| null |
CO_8470421647664332420852368
|
8470421647664332420852368123084853772007449431636729646001187378367498617865691257526230064340566147410692272897379890514744883973593066706190608255824098
|
11592682590456574377002475588294793797214454529034036859128180874328510814466381829003635851486756636136426634468803729401583885509646755377873636603396665
|
[
[
5.90773006,
0,
0
],
[
0.62722541,
6.25624838,
0
],
[
0,
0,
10.58681007
]
] |
[
[
2.51296127,
3.70744703,
3.92763112
],
[
4.02199439,
2.5488014,
6.65917931
],
[
5.35056815,
2.54880353,
1.36573181
],
[
1.18438752,
3.70744521,
9.2210788
],
[
2.19934868,
0.5793229,
1.36577428
],
[
4.33560699,
5.67692578,
9.22103633
],
[
0.87077485,
0.57932059,
6.6591369
],
[
5.66418076,
5.67692802,
3.92767359
],
[
2.09069067,
2.20293143,
5.40236828
],
[
4.444265,
4.05331707,
5.18444215
],
[
1.304925,
2.20295673,
0.10899715
],
[
5.23003072,
4.05329183,
10.47781304
],
[
4.1306524,
0.92519269,
0.10896282
],
[
2.40430326,
5.3310558,
10.47784736
],
[
4.91641813,
0.92516745,
5.40240266
],
[
1.61853748,
5.33108105,
5.18440782
],
[
0.59615553,
3.80540506,
2.85976159
],
[
5.93880008,
2.45084344,
7.72704884
],
[
3.41422388,
2.45078518,
2.43367729
],
[
3.12073178,
3.80546326,
8.15313302
],
[
0.28254293,
0.67728068,
2.43364345
],
[
6.25241267,
5.57896776,
8.1531668
],
[
2.80711919,
0.67733894,
7.72708262
],
[
3.72783648,
5.57890955,
2.8597278
]
] |
[
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_3158"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264705999446690385692394
|
12647059994466903856923943134158894326755166157378065058533864005944457068423714733470812203684250512809276416323864252236937273251167999963542549018401479
| 2025-04-16T20:35:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.705093
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-8.55168501,
-0.92727261,
-2.55406641
],
[
8.55168501,
0.92727261,
2.55406641
],
[
8.55481241,
0.93480064,
-2.56300072
],
[
-8.55481241,
-0.93480064,
2.56300072
]
] |
[] | null | null | null | null | null | null | 8.97929
| 5.984091
| null |
CO_6104284366843348261701255
|
6104284366843348261701255482367293996588637891966265050051934969230792740908032419272963967716723621490438167247254710615215542249455875740619174189932653
|
11200804311661180202048924190362335962809138845821823371728200341301031701818240997850976831244048191030461308824684599150909937370518913609807684606961223
|
[
[
3.04952377,
0,
0
],
[
0.71271346,
4.72469302,
0
],
[
-0.00000448,
-0.00006202,
4.79171771
]
] |
[
[
1.8811161,
2.36231541,
2.3958588
],
[
0,
0,
0
],
[
1.66365823,
0.92076094,
0.93383517
],
[
2.09857397,
3.80386988,
3.85788238
],
[
0.21745592,
1.44152934,
3.329695
],
[
0.49525262,
3.28310158,
1.46202255
]
] |
[
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_1448"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1265019091786612124868461
|
12650190917866121248684618647401862643699278635401453984025915469344992649797973426622552301920224254256807551162821649722385870793412763124526655360147697
| 2025-04-16T17:29:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.879048
|
[
[
43.66668123,
-21.21779988,
-0.16318233
],
[
-26.87106601,
24.27695968,
32.86256259
],
[
-32.196365,
-16.35187997,
-23.5744651
],
[
0.82117323,
10.64201361,
66.33039893
],
[
-20.59146044,
7.24528106,
19.39207942
],
[
-30.17320825,
-0.30140202,
15.7997087
],
[
36.85747461,
18.85462135,
13.7992057
],
[
14.78806012,
-41.12945486,
10.49451701
],
[
-14.98116599,
-8.1010582,
2.2578068
],
[
10.78598416,
40.48864006,
-13.44638069
],
[
25.45791914,
7.28422273,
-9.26792025
],
[
2.6334608,
-68.45267996,
11.99974966
],
[
35.86503101,
38.6772551,
-0.36373922
],
[
10.16890775,
1.80853049,
-88.15825087
],
[
-4.68999721,
-4.66518125,
-41.17053045
],
[
-6.77028618,
8.11704488,
-22.11954304
],
[
-28.63210555,
-8.79663347,
-28.85928334
],
[
-19.44569945,
-7.74917769,
24.43984813
],
[
1.57332098,
-9.93473363,
-13.07097866
],
[
53.72990948,
9.08110429,
21.44110196
],
[
51.54414374,
-0.51682585,
-22.02671575
],
[
-90.2439481,
6.18735189,
35.16587363
],
[
-13.29676432,
14.55381607,
8.2381165
]
] |
[] | null | null | null | null | null | null | 97.050977
| 45.626675
| null |
CO_8550398502983506524062037
|
8550398502983506524062037687359621449254637590486566320641877930382226042807652353189468679804498241254010101861766548378663815918429724920024631018189884
|
9795641627658423003087892505496015356552042068199229343875211954517129261582656800193536169856973700250790735387873433943794473508451230108344779995890608
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.80815301,
6.63534602,
1.12897098
],
[
3.85985199,
2.76556498,
1.19001301
],
[
0.157709,
6.75638399,
1.221684
],
[
-0.01474701,
2.85681,
1.14016599
],
[
5.55392522,
2.84572221,
3.74112483
],
[
5.74824524,
-0.98920379,
3.49304182
],
[
1.86950221,
2.83645621,
3.65885279
],
[
1.95084823,
-0.87402677,
3.61277082
],
[
3.905415,
4.66924198,
0.81622903
],
[
3.71081001,
0.86934001,
0.75327498
],
[
-0.169798,
4.77034098,
0.98599898
],
[
0.04855201,
1.02699302,
0.72093399
],
[
5.55120821,
4.72678424,
4.0654808
],
[
5.6170132,
0.98737521,
4.2323098
],
[
1.78101223,
4.74122924,
4.07929682
],
[
1.91181623,
0.92036523,
4.14640083
],
[
3.76841524,
2.92795921,
3.45669581
],
[
3.83434025,
-0.77680977,
3.14436979
],
[
0.03982022,
-0.70163479,
3.17339379
],
[
5.64179399,
6.62846301,
1.55927601
],
[
5.60275399,
2.63774798,
1.845238
],
[
2.03371602,
6.48966099,
1.47559399
],
[
1.87929601,
2.68748202,
1.71844697
]
] |
[
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_5973"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1263629119777019293438447
|
12636291197770192934384477721584470721385671304345633012559434963776726747111058872726897868568274638190871538268454195918429681859954904505238680749139015
| 2025-04-16T18:04:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.019159
|
[
[
-16.22772312,
25.91347829,
-20.16291431
],
[
2.19897469,
-26.70628147,
24.93325042
],
[
19.81720453,
-12.17945039,
-28.63540765
],
[
3.79783219,
3.05169436,
22.47612512
],
[
-24.24593081,
34.87326605,
-11.26985022
],
[
-63.78507091,
-13.30462107,
5.81832359
],
[
20.868711,
-17.88723181,
-17.10667211
],
[
19.48103072,
-13.17990448,
15.21902017
],
[
-2.91021474,
29.47672357,
-18.64382889
],
[
13.91258819,
-18.3704614,
-3.87712862
],
[
1.47701635,
-31.04650408,
16.62738137
],
[
35.30971818,
41.46157092,
20.69183671
],
[
34.41434875,
31.23713317,
-32.10474808
],
[
28.92511177,
-19.93493868,
13.45088635
],
[
-16.23230579,
17.80981025,
2.13945686
],
[
-21.57396209,
4.00289475,
0.98819672
],
[
-23.62017206,
-2.54132604,
-7.29419951
],
[
11.69908235,
-13.70399959,
3.26590103
],
[
-37.79615123,
-0.17688816,
19.01041578
],
[
4.07183643,
-10.68236157,
-28.30536973
],
[
11.94183404,
-9.66370279,
18.76553018
],
[
-1.5237519,
1.55112139,
4.01381577
]
] |
[] | null | null | null | null | null | null | 65.417132
| 33.628051
| null |
CO_1282044581401056712608235
|
12820445814010567126082352363798413768325848878674307243249537439401636326035648266654545703474699072614521638932600284713869609658238151249819394701263717
|
5075008637961965513642924632623536104107486926556541306998433497423242410602078264457855320827420511511841622956198578072115743140069562618214574097358622
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.93939802,
6.606979,
1.17606601
],
[
3.748194,
2.86728798,
1.235778
],
[
-0.01760599,
6.68652101,
1.13924702
],
[
-0.11894502,
2.83330099,
1.06145902
],
[
5.75505321,
2.77199623,
3.6413818
],
[
-1.35016877,
-1.00684878,
3.70986982
],
[
1.85083723,
2.89669521,
3.62834382
],
[
1.54766925,
-0.85743876,
3.67985483
],
[
3.72435599,
4.731032,
0.92853499
],
[
3.64846002,
0.94741402,
0.88108298
],
[
-0.00395698,
4.74894899,
0.706403
],
[
7.21483602,
0.86611001,
0.63428
],
[
5.55577321,
4.70719621,
4.07583283
],
[
5.59154522,
0.87779324,
3.9267918
],
[
2.14198621,
4.75228524,
4.13216782
],
[
2.04592625,
0.9359322,
4.06104581
],
[
3.80779523,
2.84525822,
3.2125048
],
[
-0.00793877,
3.01258624,
3.24332483
],
[
5.83228499,
6.548531,
1.82411499
],
[
5.696118,
2.95865302,
1.69059299
],
[
1.83046501,
6.737055,
1.76336798
],
[
1.804465,
2.79614698,
1.62312098
]
] |
[
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_5543"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264090330375134143743096
|
12640903303751341437430969170382344910376403829663404403776986277241828755092819458689917830848878744619963247548194169770593926509718159931527893550328864
| 2025-04-16T16:29:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.700492
|
[
[
-36.81955445,
32.02870504,
129.98414878
],
[
0.24826471,
2.61815276,
-119.4054098
],
[
-11.11738619,
9.15768611,
19.4712289
],
[
-34.4449368,
-5.35500539,
18.20639742
],
[
-12.12961546,
26.68581008,
-25.98127981
],
[
19.18833934,
-60.48217301,
29.66234305
],
[
14.82668695,
-51.45119046,
-128.13468257
],
[
66.40222338,
-10.03030356,
96.4639308
],
[
29.53561853,
28.88695379,
-37.64512831
],
[
2.51420145,
33.32508323,
-3.38389422
],
[
41.44630479,
37.41534802,
-66.13049265
],
[
14.94407143,
5.52136411,
-7.3953943
],
[
-39.92036999,
-12.24880487,
5.50801529
],
[
-36.36390442,
-11.98735216,
-17.93184025
],
[
-2.311112,
-16.01201221,
-17.56839491
],
[
-35.82049223,
18.86248516,
-6.04095382
],
[
-11.35160955,
28.32847873,
71.29617047
],
[
22.81277459,
-28.41884339,
-30.9249149
],
[
-16.90039239,
23.37973606,
24.06124876
],
[
37.32420675,
-15.8036334,
-26.5039055
],
[
-15.34502413,
6.65630911,
50.74109791
],
[
-23.99607096,
-6.24519759,
7.7864192
],
[
27.27777664,
-34.83161685,
33.86529074
]
] |
[] | null | null | null | null | null | null | 138.872433
| 59.857936
| null |
CO_5559461048092209738151132
|
5559461048092209738151132028453932385378638861089113181932553759673676937800279205679288391802450624321624659990011788392499333855835299230619365558244567
|
13063485183010211176547708253545247641575238262437151059053250868185776834300758891617404621836387715782175383028913117536814040648350266991427444461593155
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.92654799,
3.22415199,
3.372859
],
[
3.45521502,
2.28862302,
6.026251
],
[
4.250431,
2.08562698,
1.46068399
],
[
0.87026501,
3.46671197,
7.85459501
],
[
1.781513,
0.32840401,
1.33098598
],
[
3.31675701,
5.22183199,
7.97314098
],
[
0.80316602,
0.57918699,
5.91457301
],
[
4.33928599,
4.83289301,
3.31689502
],
[
1.71458499,
1.90852601,
4.94145002
],
[
3.67389402,
3.25096599,
4.38524202
],
[
4.87438601,
2.90427599,
0.07196599
],
[
3.481939,
0.75117499,
0.21915998
],
[
1.659351,
4.935937,
8.92718401
],
[
4.49696002,
0.671587,
4.76143498
],
[
1.30144498,
4.70132298,
4.53900299
],
[
0.24528397,
3.33769999,
2.53039702
],
[
0.01890798,
2.02679501,
6.71615202
],
[
2.35516802,
2.06746001,
1.98747301
],
[
2.717585,
3.29883599,
7.33906398
],
[
0.001947,
0.65034498,
2.17581498
],
[
5.03881598,
4.62587199,
6.86285499
],
[
2.69608501,
0.69014598,
6.69679001
],
[
2.78375597,
4.69939598,
2.19874603
]
] |
[
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_2799"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264073441149130318821436
|
12640734411491303188214365160688145094775157476807510742192393633834465091675723044908209311271165603266218074812652972973218640237456366057283421530240374
| 2025-04-16T15:44:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.589791
|
[
[
-20.05408618,
-62.0390877,
-25.79889223
],
[
8.17934018,
42.68834945,
-12.25198833
],
[
11.11184513,
-37.89607988,
2.0389546
],
[
-2.17851037,
59.66519768,
-4.59358074
],
[
8.72733478,
33.57907077,
30.8743175
],
[
13.17197073,
-26.97533242,
-23.77884193
],
[
-13.81134442,
60.29244652,
43.59382139
],
[
-15.86778995,
-79.11480088,
-51.95654944
],
[
-1.95520856,
-53.45564619,
-1.1617757
],
[
3.65379879,
109.93686272,
17.25623269
],
[
-13.46066721,
-10.25638283,
27.10235082
],
[
-3.93411362,
108.45897888,
13.49649562
],
[
-0.66558887,
6.8992706,
-28.33273241
],
[
-26.15304651,
-21.07902072,
20.94431348
],
[
9.82703913,
-8.94403918,
-44.44892014
],
[
3.57437637,
29.20812025,
-8.62113064
],
[
8.0180817,
-33.87286094,
60.02925174
],
[
44.62893571,
9.64687663,
12.03392662
],
[
-2.87339311,
-50.63101779,
-20.86894202
],
[
2.01426462,
-3.54678974,
27.78619308
],
[
3.75132059,
18.04657325,
32.81614895
],
[
19.65731751,
-24.42181868,
-54.07896326
],
[
-9.49472743,
-12.7643575,
7.81120741
],
[
-25.86714165,
-53.42451256,
-19.89089678
]
] |
[] | null | null | null | null | null | null | 111.342901
| 54.294317
| null |
CO_1853132739312965168397262
|
1853132739312965168397262291844190193201833639487545845223357457523399015627177943070097623153851735824866902291209983171038188433059057010593707507108533
|
11959141182834201831108331401058704203539136037680154648636527522631121951757807412819093977754394441326098425578758117652052344338303909417773065111357869
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.789346,
6.72846497,
1.32729
],
[
3.77009501,
2.84319401,
1.21612801
],
[
-0.03518097,
6.511787,
1.19730697
],
[
0.07459198,
2.687673,
1.22273399
],
[
5.7370642,
2.75026122,
3.54322079
],
[
5.69103324,
-1.04728676,
3.64320582
],
[
1.92296123,
2.9440962,
3.63473983
],
[
1.86478221,
-0.80731578,
3.72334881
],
[
3.864234,
4.85099299,
0.71701401
],
[
3.79802202,
0.86835097,
0.84648802
],
[
0.07025299,
4.61873402,
0.610112
],
[
0.03199898,
0.719787,
0.74546199
],
[
5.65375424,
4.67293622,
4.0984098
],
[
5.94382524,
0.8968822,
3.89083082
],
[
1.75400324,
4.83273521,
4.2443708
],
[
1.75232924,
0.98256224,
4.08462384
],
[
3.77822423,
3.16815324,
3.02535984
],
[
3.68632022,
-0.94409677,
3.31305382
],
[
0.03776124,
3.20066721,
3.1549418
],
[
-0.06676375,
-1.0107848,
3.13472379
],
[
5.67037803,
6.41970301,
1.55863798
],
[
5.72573801,
2.90073399,
1.67028502
],
[
1.87909799,
6.73259499,
1.69624
],
[
1.928992,
3.20802002,
1.63531201
]
] |
[
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_5327"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264157588061177808692925
|
12641575880611778086929256841385503179298676026674200673565736239883331294405654965562512941240247745621397039053831195960221599759624575043140555069511770
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,031.799617
|
[
[
-27.01970303,
26.36034095,
-0.09417752
],
[
37.54864191,
55.71956793,
-7.24538609
],
[
57.09786599,
-0.20279558,
-100.06529896
],
[
43.00677328,
-87.08383841,
-12.28754354
],
[
-7.85555,
-12.37652287,
-50.5592913
],
[
-39.52027091,
-32.79566367,
-5.53771461
],
[
-43.68283582,
12.08413925,
2.65153242
],
[
-32.40894851,
32.45075173,
-79.84533679
],
[
66.98827799,
-15.68867672,
43.51084489
],
[
12.80039572,
1.40623436,
58.71254229
],
[
-52.59644804,
31.1158659,
7.34250897
],
[
-7.34486684,
-9.4473271,
-58.19894153
],
[
-39.47427006,
-1.48031164,
156.72302595
],
[
-9.96768635,
20.92307962,
98.10037974
],
[
38.40409741,
13.25287644,
32.83883807
],
[
24.4827496,
34.62998973,
6.45237991
],
[
-30.44768134,
-95.13706987,
-64.33883731
],
[
-23.96985552,
3.98922375,
-51.17133034
],
[
28.92649003,
84.05295097,
-28.97179834
],
[
9.79202243,
14.00265897,
29.565255
],
[
-22.52502235,
-1.62251916,
33.68843741
],
[
-16.40615063,
-26.54057339,
21.22820361
],
[
19.12809387,
-4.06445534,
8.60524871
],
[
-44.04121576,
-58.73835882,
-22.87530772
],
[
14.44593272,
-6.69924541,
-31.47701623
],
[
5.67998499,
-17.36752318,
20.24266544
],
[
21.36718549,
20.27759098,
-43.87368178
],
[
-8.65828099,
56.41675929,
22.00211665
],
[
6.12242607,
38.6358508,
11.01336495
],
[
-30.23602111,
-66.52440005,
45.53881534
],
[
-35.53925384,
17.73965113,
82.48388394
],
[
28.25149091,
46.84695429,
-17.76079411
],
[
-38.82559824,
-15.91252438,
16.5880201
],
[
-10.64117414,
-30.46514397,
39.72541728
],
[
-31.71471667,
-34.88143083,
19.585514
],
[
-11.74215172,
2.74137925,
-23.91785891
],
[
33.67684454,
-22.11803879,
2.98410291
],
[
51.01424173,
2.62866125,
31.58015636
],
[
56.45973777,
-2.19315363,
-7.95067202
],
[
21.61627607,
-15.10802329,
8.11703101
],
[
11.9401687,
13.56449987,
6.93435015
],
[
20.5118421,
36.68101993,
-38.38766282
],
[
9.00809043,
-27.22146322,
16.63676359
],
[
0.0103406,
-21.30831148,
27.80815458
],
[
-36.37044604,
12.3774535,
-134.64986853
],
[
-17.29181594,
27.07988537,
-71.45104843
]
] |
[] | null | null | null | null | null | null | 161.624615
| 61.616513
| null |
CO_1114217634833196945641027
|
1114217634833196945641027710096558862584850999474704055447463660851303815376838411657471216780915620846323560268576461894992466590140403836659345906287669
|
11270559096849719221494874706441330751369002929369773427747044514895073186886754895075816214498273362855477363128077060747117421262932893057432486059869195
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.95978942,
4.58172046,
6.06642063
],
[
3.76393099,
6.692233,
1.28050602
],
[
1.94092743,
1.03864143,
6.10945761
],
[
3.747123,
2.97505799,
1.20538301
],
[
-1.89553254,
4.81169247,
6.14458461
],
[
0.08583102,
6.70332599,
1.16493699
],
[
-1.82662356,
0.97169347,
6.07335163
],
[
-0.021209,
2.79315998,
1.406412
],
[
3.69330043,
1.02049943,
8.4072046
],
[
5.64201201,
2.83842099,
3.58681103
],
[
3.83289543,
-2.79153456,
8.52949762
],
[
5.65914899,
-0.89326702,
3.71993398
],
[
0.04236244,
0.84752944,
8.23665961
],
[
1.95380999,
2.74246099,
3.39009801
],
[
-0.02846857,
-2.93964953,
8.47225261
],
[
1.80526501,
-0.97400502,
3.80167302
],
[
2.03923846,
-0.72352955,
5.72779661
],
[
3.91599097,
0.93787899,
1.01877897
],
[
-2.16456255,
2.69955747,
5.77750562
],
[
-0.04895699,
4.725631,
0.66196999
],
[
-1.71099256,
-0.89514354,
5.60195662
],
[
0.247985,
1.02836899,
0.74353198
],
[
3.54504344,
2.90515543,
8.82200162
],
[
-1.55230098,
4.87490201,
4.24450098
],
[
3.53160747,
-0.93956056,
9.06491462
],
[
5.76209799,
1.00600601,
3.95363701
],
[
-0.08195654,
2.59617544,
9.14783262
],
[
1.97147101,
4.49573,
4.11819198
],
[
-0.08859755,
-1.02280554,
8.92981963
],
[
1.99611998,
1.03148097,
3.83387103
],
[
1.98060144,
0.85037646,
7.87792961
],
[
3.79235199,
2.665676,
3.30312598
],
[
1.87632145,
-2.81965658,
8.02678162
],
[
3.704744,
-0.87488499,
3.21880201
],
[
-1.78428456,
1.23218647,
7.95195363
],
[
0.003728,
2.822655,
3.32419703
],
[
-1.99183254,
-2.58073855,
8.07631462
],
[
-0.09893302,
-0.90338399,
3.05989998
],
[
3.69370547,
4.75457747,
6.46496063
],
[
5.58327302,
6.58278899,
1.62135999
],
[
3.84543746,
0.81283547,
6.4350056
],
[
5.63163198,
2.66173299,
1.76161799
],
[
-0.04106357,
4.81127543,
6.50827564
],
[
1.84808201,
6.63824703,
1.38826
],
[
0.12735746,
0.80125844,
6.54732062
],
[
1.94075598,
2.81404798,
1.61871802
]
] |
[
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_7605"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264368721575727988321909
|
12643687215757279883219094884486735577301573121289292808021941462795522180532794588274095727753761430110083753320293386429373438268917403533627366065747897
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.309046
|
[
[
-13.29656133,
6.69619502,
-4.85613225
],
[
10.41869086,
-13.41410662,
50.14889353
],
[
35.05145573,
-13.44724846,
-2.82224278
],
[
-15.18699781,
14.29090102,
34.68037025
],
[
-39.13949573,
11.1305184,
34.00253789
],
[
-1.2121633,
-8.97378068,
-12.19857836
],
[
39.67880771,
11.48053084,
-2.88879884
],
[
14.72256748,
-13.75369465,
-17.04153622
],
[
-28.46161887,
-6.12789719,
-1.85257239
],
[
-2.11995119,
-28.26859708,
-21.19482395
],
[
17.26289323,
-30.3659152,
-6.39228139
],
[
-10.65940659,
37.77390974,
-18.41520291
],
[
-4.35017136,
3.39011393,
-0.00032871
],
[
12.96396989,
-5.79956624,
-96.81447495
],
[
-14.20341886,
22.8115011,
2.10671421
],
[
-25.33254486,
-1.2573176,
11.82148298
],
[
17.50102034,
-4.37885651,
-26.48174128
],
[
1.86454322,
3.50450407,
29.4212635
],
[
-2.55458424,
23.13814576,
44.60267128
],
[
-38.38745302,
12.572539,
6.75633544
],
[
4.67934178,
-13.16304349,
-8.2871468
],
[
32.22378374,
-5.15272057,
10.86389525
],
[
8.53728637,
-2.68610122,
-5.15829673
]
] |
[] | null | null | null | null | null | null | 97.850611
| 34.714716
| null |
CO_5877942304079688168565918
|
5877942304079688168565918151403359151642016799206298374711224523720950537009305250809559125519370615431614921194182459418110077838633006214809359788659679
|
7644246787056400165599568168908614759108643964095000619983574776656834678056852981396048289532447972513856126848532414695916291490511354974620835927242923
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81485499,
6.70398899,
1.24035602
],
[
3.73686601,
2.96001603,
1.14344599
],
[
-0.10584,
6.55729502,
1.17254799
],
[
0.03902301,
2.71296,
1.206295
],
[
5.6963502,
2.81370921,
3.59791279
],
[
5.71960522,
-1.00529575,
3.69783982
],
[
1.92778621,
2.9104672,
3.66033983
],
[
1.82975322,
-0.91371575,
3.61135781
],
[
4.118146,
4.79374601,
0.79202499
],
[
3.76583899,
1.09122498,
0.870488
],
[
-0.18397302,
4.79767399,
0.80877101
],
[
0.23193802,
0.82821097,
0.82648199
],
[
5.83021723,
4.68980523,
3.96487182
],
[
5.49289923,
0.91044321,
4.30463679
],
[
1.89206225,
4.75661121,
4.09700679
],
[
1.98985722,
0.9757322,
3.96650481
],
[
3.76002122,
2.92424523,
3.21531082
],
[
3.8298452,
-1.07329275,
3.14121579
],
[
-0.00125479,
-1.1297348,
3.11090679
],
[
5.74932598,
6.814853,
1.631787
],
[
5.79436701,
2.81372799,
1.74286602
],
[
1.881057,
6.62951798,
1.61732099
],
[
1.82884298,
3.061899,
1.65349798
]
] |
[
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_6227"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1264467752763835191823134
|
12644677527638351918231341858944020992578725341645562044006297149982995134033750069034088395348896522776637142260688870941733602570053572413184086569142517
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.257352
|
[
[
-0.00336523,
0.00336523,
0
],
[
0.00336523,
-0.00336523,
0
],
[
-0.01451047,
-0.03312061,
-22.73970467
],
[
0.01451047,
0.03312061,
22.73970467
],
[
-0.03312061,
-0.01451047,
-22.73970467
],
[
0.03312061,
0.01451047,
22.73970467
]
] |
[] | null | null | null | null | null | null | 22.739733
| 15.161409
| null |
CO_2432307069237156815538338
|
2432307069237156815538338771451008148892008841509689427495422247485808066934911053987675776951327479446298380865847269517192333478623687001944164925485441
|
5583996933174775066428500960478475552540233159299493903890761627229140162449924578236435361984860824076491811554486691217060641842695525952521899313312346
|
[
[
4.0235893,
0,
0
],
[
0.60015365,
3.97857844,
0
],
[
-2.31190773,
-1.98932042,
5.14958087
]
] |
[
[
0.44996892,
2.98408591,
1.28739494
],
[
1.86186672,
-0.99482752,
3.86218538
],
[
0.15008073,
0.99463866,
0.83882451
],
[
2.16175472,
0.99461957,
4.31075581
],
[
-0.15005611,
-0.99461748,
3.41361495
],
[
2.46189151,
2.98387571,
1.73596537
]
] |
[
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_6544"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1266009504791098386451715
|
12660095047910983864517150633747466714426624076796399136720558456553769534428215719784728512884681943105915668037878461483300722564614079003510170778238859
| 2025-04-16T17:32:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.625748
|
[
[
-3.47333533,
69.90188572,
25.43118613
],
[
-0.88278308,
7.68768704,
-9.83191541
],
[
32.9317704,
-24.09396365,
-55.7847528
],
[
-15.77809687,
1.97011061,
25.64239846
],
[
-17.51725166,
-33.68667438,
-64.59780671
],
[
-1.08063924,
21.21118153,
40.06046454
],
[
32.94937317,
46.85584669,
-27.82926952
],
[
-3.95147856,
1.54821113,
4.35700686
],
[
-5.14724945,
-8.8997453,
33.01434797
],
[
2.03505058,
11.4775365,
-12.4540492
],
[
-20.48649442,
3.24823539,
-1.03017464
],
[
0.22661125,
8.69271699,
-14.21639706
],
[
-12.68609647,
-16.16125795,
-24.60271562
],
[
-20.22803605,
1.87880171,
28.74605459
],
[
1.51877739,
-42.17420991,
47.3123781
],
[
-10.5093211,
-6.27454017,
34.35812622
],
[
10.35780864,
-16.11298332,
-5.46248302
],
[
-3.77407965,
-28.75226749,
7.99096392
],
[
41.8594871,
31.93376479,
-37.34648308
],
[
11.52878452,
17.41992578,
4.82201788
],
[
-15.18501084,
-55.74465683,
1.39320038
],
[
-2.70780393,
8.07438832,
0.02789439
]
] |
[] | null | null | null | null | null | null | 74.930119
| 37.945199
| null |
CO_7116647969164357230215742
|
7116647969164357230215742609974447362351365410065709043564624788138070067978654763692617965456370655693166481082002432447997626160682835520022855086914348
|
2713080308627029841225404075906508589617573949528663119012173152170611166295975084800800140824626671311862749250916215185522469091590670236578251374868356
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.97831899,
3.38746699,
3.22065403
],
[
3.43120101,
2.26529001,
5.92979998
],
[
4.47037902,
2.33785201,
1.26880401
],
[
0.71020201,
3.16498098,
8.13488602
],
[
1.91269598,
0.629657,
1.394499
],
[
3.11865098,
4.95718399,
8.10045701
],
[
0.51642699,
0.17510697,
5.98984101
],
[
4.555688,
4.961809,
3.405826
],
[
3.60080999,
3.44118298,
4.36537898
],
[
0.901459,
1.87616301,
0.17904299
],
[
4.22622098,
3.62144298,
9.02974301
],
[
3.46526499,
0.793526,
0.11534101
],
[
1.610285,
4.720794,
9.19456198
],
[
4.35874802,
0.806238,
4.70758701
],
[
1.13543298,
4.98892103,
4.205299
],
[
0.346457,
3.55371199,
2.19612702
],
[
4.95411497,
1.89568801,
6.90417002
],
[
2.788384,
2.18565598,
2.10563999
],
[
2.14065898,
3.39350797,
7.03163898
],
[
0.08866201,
0.69843502,
2.120904
],
[
2.280735,
0.91227099,
6.59018302
],
[
2.91145999,
4.79284397,
2.33134102
]
] |
[
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_2156"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.