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_1172875040629781687370436
|
11728750406297816873704367989353087780451162454367789234641264341371164493856789008798960413093332249016826926170203985762397632934299256649704461908879913
| 2025-04-16T20:18:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.772443
|
[
[
19.97572746,
-41.89609185,
22.53638446
],
[
-19.97572746,
41.89609185,
-22.53638446
],
[
-35.76743927,
-12.29894049,
14.18559921
],
[
35.76743927,
12.29894049,
-14.18559921
],
[
19.97837213,
-41.9030743,
-22.75259199
],
[
-19.97837213,
41.9030743,
22.75259199
],
[
35.76238775,
12.28659196,
14.17695878
],
[
-35.76238775,
-12.28659196,
-14.17695878
],
[
19.18402252,
28.73968794,
-15.84329563
],
[
-19.18402252,
-28.73968794,
15.84329563
],
[
-0.85300675,
-7.40909306,
14.43517225
],
[
0.85300675,
7.40909306,
-14.43517225
],
[
-19.19991125,
-28.76222305,
-15.84167247
],
[
19.19991125,
28.76222305,
15.84167247
],
[
0.86115737,
7.40691043,
14.45175351
],
[
-0.86115737,
-7.40691043,
-14.45175351
],
[
-0.03233012,
10.59338904,
7.82875413
],
[
0.03233012,
-10.59338904,
-7.82875413
],
[
22.46438531,
7.12543395,
-7.78099025
],
[
-22.46438531,
-7.12543395,
7.78099025
],
[
-0.03258183,
10.5818242,
-7.83079008
],
[
0.03258183,
-10.5818242,
7.83079008
],
[
-22.47096176,
-7.12678418,
-7.7811859
],
[
22.47096176,
7.12678418,
7.7811859
]
] |
[] | null | null | null | null | null | null | 51.698002
| 30.717972
| null |
CO_3542949850138679668330394
|
3542949850138679668330394575236202757543831907747591350097007273516208666754308946828634716957382563427356177870666938383887335930977643948323877149729936
|
9584616974547212105065811566697709793728678374514777737227292611159155753975819586538174032047596242869853454514486393863597249029674864047057746453276000
|
[
[
5.33160901,
0,
0
],
[
1.12368013,
5.56207338,
0
],
[
0,
0,
9.59095481
]
] |
[
[
2.59834355,
3.29607954,
3.55817595
],
[
3.85694533,
2.26599398,
6.03277924
],
[
5.05595689,
2.26599597,
1.23726332
],
[
1.39933202,
3.29607776,
8.35369197
],
[
2.03650361,
0.51504305,
1.23730178
],
[
4.41878528,
5.04703063,
8.35365352
],
[
0.83749199,
0.5150409,
6.03274078
],
[
5.61779691,
5.04703278,
3.55821441
],
[
2.08315469,
1.95850062,
4.89419097
],
[
4.37213419,
3.6035729,
4.69676422
],
[
1.37401913,
1.95852302,
0.09874427
],
[
5.08126981,
3.60355055,
9.49221065
],
[
3.81029424,
0.82253625,
0.09871313
],
[
2.64499465,
4.73953726,
9.49224178
],
[
4.51942986,
0.8225139,
4.89422211
],
[
1.93585897,
4.73955967,
4.69673308
],
[
0.87719558,
3.38316826,
2.59075626
],
[
5.5780933,
2.17890525,
7.00019893
],
[
3.29970834,
2.1788533,
2.20475184
],
[
3.15558054,
3.38322021,
7.38620318
],
[
0.31535563,
0.60213162,
2.2047212
],
[
6.13993326,
4.95994195,
7.38623383
],
[
2.59374058,
0.60218351,
7.00022952
],
[
3.8615483,
4.95989,
2.59072562
]
] |
[
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_3005"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172840009007464963746210
|
11728400090074649637462103966337667223789031282609859270298003721567401967226131377334524056043949058921680360403706274676568723215403199008078300921387158
| 2025-04-16T20:04:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.865841
|
[
[
-19.41758111,
22.59338361,
30.10324478
],
[
13.96443813,
-0.64577544,
-0.48827404
],
[
27.10871746,
14.9805502,
-26.2876841
],
[
-0.34791363,
-33.51278764,
11.36819788
],
[
19.84272718,
5.61110617,
-5.47961014
],
[
-18.31719811,
-8.6515576,
16.62822112
],
[
-13.48575611,
-14.10835262,
-19.99992763
],
[
10.38368803,
11.92052997,
-73.34377965
],
[
15.37435256,
-14.16128693,
37.9209168
],
[
5.10403315,
1.23205373,
79.61615788
],
[
-1.47663158,
-20.74686303,
-12.44697587
],
[
11.21446743,
-9.7521153,
-32.44085876
],
[
5.59692468,
30.30668418,
32.52058214
],
[
-10.25145757,
20.94637719,
31.2781527
],
[
-0.08666364,
8.82930645,
-4.16372629
],
[
16.76488051,
10.3759502,
-39.564026
],
[
-22.53821742,
-27.4311713,
3.15447748
],
[
-28.76059989,
1.31943113,
-25.09868558
],
[
63.12908793,
20.15729625,
-23.08680685
],
[
13.25588466,
-1.50514857,
29.49263298
],
[
-56.09646032,
-3.2124282,
4.42401081
],
[
-45.04873637,
1.18916641,
-4.90463056
],
[
57.50957209,
-1.59738809,
5.64409399
],
[
-43.42155073,
-14.13695369,
-14.84569601
]
] |
[] | null | null | null | null | null | null | 79.789108
| 41.148769
| null |
CO_8107804941218169478586445
|
8107804941218169478586445886706415203911493539654245310845078572755148011189185151181621169300904928062387874334173508505570782077307990141552805606385590
|
5159629295940099638338185942068553026879051087588310121507273519548232471169018130440402817354086402396720966440599642838455583718607462809126169046683488
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81788802,
6.54935599,
1.19861198
],
[
3.78408402,
2.84885801,
1.22520398
],
[
-0.011923,
6.692962,
1.236859
],
[
-0.03837699,
2.92362202,
1.20100301
],
[
5.70026622,
2.87157823,
3.67857883
],
[
5.75288422,
-0.94137876,
3.62053179
],
[
1.92574322,
2.85543721,
3.6436608
],
[
1.89526123,
-1.00091977,
3.72794784
],
[
3.655795,
4.77848602,
0.70042499
],
[
3.72095201,
0.89263402,
0.65201098
],
[
0.03350502,
4.78984502,
0.79586099
],
[
-0.03520299,
0.99175098,
0.85910498
],
[
5.74549225,
4.70162122,
3.87802282
],
[
5.7361692,
0.88163121,
3.94130581
],
[
1.85089925,
4.69609624,
4.03947581
],
[
1.81439221,
0.93063122,
4.19259383
],
[
3.85549321,
3.00258124,
3.22882383
],
[
3.84280322,
-1.01389678,
3.26061781
],
[
-0.09567879,
2.65657023,
3.23817784
],
[
-0.01017375,
-0.9833178,
3.1336948
],
[
5.74708301,
6.65160002,
1.557112
],
[
5.78121298,
2.91806899,
1.56058102
],
[
1.82209999,
6.68941503,
1.59871999
],
[
2.01001602,
2.96986798,
1.71626602
]
] |
[
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_4684"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1173013674555985084032442
|
11730136745559850840324425771673970287199904258917184553423626284218467358892446557738884544061079957997992748181322046215698271243297204795052526373157148
| 2025-04-16T20:26:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.001266
|
[
[
68.65821817,
-19.38872126,
14.76201283
],
[
34.01879017,
29.51688948,
4.75334913
],
[
-60.21624947,
25.74364931,
15.24538936
],
[
-36.37685459,
-19.26611057,
-39.67348353
],
[
-39.82811659,
30.14293504,
1.92287844
],
[
-8.51529005,
-55.87885331,
-31.65289022
],
[
68.78058396,
19.09758283,
55.01132929
],
[
-8.8460205,
-12.52935779,
-0.76374034
],
[
9.12539817,
-23.65348152,
-16.37480692
],
[
6.40819107,
24.68586708,
57.64919779
],
[
-20.9405145,
-94.76834906,
7.39355427
],
[
7.48243563,
30.86038064,
15.41785595
],
[
-4.26916088,
22.6893032,
-92.62449158
],
[
-20.53576962,
55.17590403,
18.46557635
],
[
7.26820801,
-7.05408542,
-95.8957029
],
[
24.76998401,
7.4660503,
-4.08693467
],
[
22.1615,
-7.78272525,
-29.67879859
],
[
-31.94765947,
17.95313724,
-23.29742434
],
[
-23.65692376,
8.6454149,
-0.0660453
],
[
-8.11156669,
-4.60622315,
0.69213303
],
[
-10.49054306,
24.25578868,
28.02241023
],
[
5.38858778,
-9.55794628,
42.14356608
],
[
15.42893805,
13.84771135,
40.4583878
],
[
4.24382736,
-55.59476046,
32.17669144
]
] |
[] | null | null | null | null | null | null | 97.335552
| 53.173031
| null |
CO_1820143896501764070599815
|
18201438965017640705998156632294044730538719314832753320525942470507132680012657361180100259962217485517302976390274870812354157890316066543749250299763
|
6948499960574677536490048464521641502506329922271193448696110864020775399338921152185706083036416925069590372861669062958931651747684445751365711403645312
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.69212598,
6.57276801,
1.28821798
],
[
3.68885598,
2.85935402,
1.16748598
],
[
0.08510398,
6.611427,
1.24266699
],
[
0.00760401,
2.92180498,
1.17302001
],
[
5.70857123,
2.84669923,
3.63267381
],
[
5.8814482,
-0.89259878,
3.69816781
],
[
1.71394622,
2.89721221,
3.53399781
],
[
2.0048422,
-0.92971077,
3.71915482
],
[
3.74669701,
4.74994902,
0.84847301
],
[
3.59971999,
0.92960398,
0.68848098
],
[
0.004682,
4.82687901,
0.65901898
],
[
0.07489102,
0.92490801,
0.77451901
],
[
-1.57284078,
4.64874224,
4.25219882
],
[
5.98402524,
0.88619621,
3.94605581
],
[
1.70618022,
4.69433123,
4.33118281
],
[
1.62402424,
0.96660024,
4.02596681
],
[
3.70928423,
2.8129982,
3.25130281
],
[
3.90913924,
-1.1123908,
3.44928479
],
[
-0.05325375,
2.7167352,
3.05187479
],
[
0.11483421,
-1.0107558,
3.23115782
],
[
5.78104301,
6.46338702,
1.60234099
],
[
5.64143399,
2.93963,
1.24326401
],
[
1.91822398,
6.430291,
1.63683001
],
[
1.81041401,
3.42486501,
1.59125298
]
] |
[
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_4761"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1173002558634233574628496
|
11730025586342335746284964146026628367099671386172430492926335685764539386035049040307803216769525367385648892702404050986467707293945384281228055751419513
| 2025-04-16T16:23:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.619296
|
[
[
-26.65354309,
-32.23789529,
31.98343863
],
[
-1.70793026,
12.28678108,
-21.10299722
],
[
17.4663465,
-34.26945492,
-6.45475873
],
[
52.0848133,
9.91690691,
13.99806242
],
[
-26.41829848,
33.5243035,
-25.60058136
],
[
2.88378949,
-6.9105138,
2.39454319
],
[
7.27718423,
24.15344638,
-43.04456065
],
[
21.90947821,
46.18036485,
50.02525451
],
[
-33.97639265,
-25.59745396,
25.19699106
],
[
-16.33925171,
-1.92094045,
-21.79110025
],
[
-23.08183234,
27.36045245,
28.76535753
],
[
2.92196843,
-16.21928541,
-23.51447841
],
[
-38.85095299,
0.37892127,
24.74190077
],
[
20.23452162,
-6.65518256,
13.07623291
],
[
-20.64582199,
12.6383745,
50.05434512
],
[
22.54100904,
-27.83697252,
-13.46278017
],
[
-1.32252343,
-33.33929954,
13.05471932
],
[
5.92215598,
-12.92828841,
3.90261617
],
[
23.72916074,
-21.66667047,
-62.15895576
],
[
26.78221974,
-5.76577405,
1.45979834
],
[
-13.8891015,
10.92640035,
14.60672915
],
[
-0.86699231,
47.98175915,
-56.12978393
]
] |
[] | null | null | null | null | null | null | 73.848179
| 41.412784
| null |
CO_6760302976136019807654435
|
6760302976136019807654435837123563290854076736869435583294477151017810396646670414423855987898473015887978071382950143612739561451524933325651264374854287
|
11379014301317039589659753305548872005598729630974673166865888470510975592875599336431520467005607669262462504828930029430826142176855568970693778327955687
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.02934199,
3.494982,
3.29292699
],
[
3.46448599,
2.28710402,
5.99388101
],
[
4.32642201,
2.360216,
1.23360298
],
[
0.62786902,
3.11069898,
8.09620798
],
[
1.86995301,
0.44118698,
1.29732401
],
[
3.154366,
5.10934499,
8.01691098
],
[
0.53010601,
0.25677702,
5.98594902
],
[
4.55574902,
4.89484601,
3.34464301
],
[
3.653499,
3.51110799,
4.51561299
],
[
0.96626797,
1.998168,
0.269087
],
[
4.23264302,
3.50427901,
8.912086
],
[
3.430801,
0.935632,
0.15716601
],
[
1.68634301,
4.73998599,
9.148537
],
[
4.21749903,
0.72741102,
4.79520299
],
[
1.15464698,
4.78228202,
4.32265501
],
[
0.18179101,
3.45887899,
2.43631502
],
[
0.11455301,
2.25747999,
6.46562798
],
[
2.70489502,
2.02615502,
2.28438998
],
[
2.332652,
3.48722098,
7.28319
],
[
0.00521901,
0.70485198,
2.10319
],
[
2.38581098,
0.66861598,
6.59159301
],
[
2.97077901,
4.65149798,
2.34078101
]
] |
[
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_2131"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1173220257117956814237359
|
11732202571179568142373592995304611468323240203653332190755633828114720256317047432138350387691271812178918664717198800684513819517747919570217225494684325
| 2025-04-16T17:32:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.032962
|
[
[
10.10117616,
-41.34800638,
3.29250124
],
[
21.04824383,
34.60842008,
38.37035393
],
[
-6.13622986,
1.03107724,
-26.04616373
],
[
-25.63542309,
5.86270128,
2.54779064
],
[
-17.95657948,
-2.09305736,
-17.17389975
],
[
-23.96135495,
-6.81399229,
-12.49674794
],
[
23.50280854,
16.04159261,
8.19739766
],
[
33.38681171,
-15.27418609,
-42.36050123
],
[
-11.36432189,
22.89479243,
23.02683432
],
[
-2.98490047,
13.11857464,
41.9110641
],
[
-21.42163112,
-32.80130269,
-9.25052728
],
[
-20.47400603,
27.15417245,
-15.21701905
],
[
-9.74183783,
-31.86979735,
8.45382715
],
[
-13.62413662,
-29.60101321,
44.5821441
],
[
-2.6400933,
-8.78459978,
-2.06678613
],
[
-3.41710572,
-13.89984102,
-27.90081397
],
[
-14.52283618,
2.71639539,
6.81158544
],
[
22.82743881,
33.79606905,
5.16071746
],
[
-1.15298126,
-1.99933455,
3.00163575
],
[
-17.11969222,
1.12188953,
-2.57684642
],
[
14.53233731,
12.07331592,
19.94166234
],
[
17.52502459,
-11.61397874,
-11.48700933
],
[
-3.48206664,
21.4885929,
-7.70258228
],
[
52.71134866,
4.19152979,
-31.01862383
]
] |
[] | null | null | null | null | null | null | 61.304243
| 32.949655
| null |
CO_3409874040805617410952311
|
3409874040805617410952311140834648378838883500177224791078595314508462803703713449370483644147310704409033714453025011665256153124070100165366882940671419
|
3487870492146945020592397970955538936562255159948046179360614826307172118340037532299080531262928161848829284697356649947826165057484795873467975935739548
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.75967498,
6.601918,
1.25200099
],
[
3.75806998,
2.75918702,
1.18236798
],
[
0.05847102,
6.71687398,
1.297915
],
[
0.02865098,
2.93282801,
1.124468
],
[
5.70623121,
3.02500423,
3.62072584
],
[
5.73575623,
-0.87581777,
3.63661682
],
[
1.78538821,
2.76021822,
3.64812881
],
[
1.85841425,
-1.0479848,
3.73840782
],
[
3.74937899,
4.62191501,
0.70679702
],
[
3.76545301,
0.84691199,
0.75863099
],
[
0.18880298,
4.880313,
0.753202
],
[
0.14342201,
0.96590501,
0.80461401
],
[
5.9195832,
4.91209724,
4.0140118
],
[
5.76628124,
1.07932823,
3.85969482
],
[
1.7793322,
4.68793125,
4.10437982
],
[
1.96683521,
0.88547023,
4.11460882
],
[
3.80134224,
2.87306723,
3.16960779
],
[
3.76802524,
-1.25944678,
3.23326379
],
[
-0.03986176,
2.89458421,
3.1405558
],
[
0.03873323,
-0.81226178,
3.2229578
],
[
5.68458702,
6.56362102,
1.559137
],
[
5.66158601,
2.98724299,
1.59753802
],
[
1.91712599,
6.46001198,
1.71309302
],
[
1.768646,
2.74934501,
1.69574501
]
] |
[
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_5279"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1173282974634986752760509
|
11732829746349867527605094231157649307569402574995792698939926624350607983384640635442645505708593572057860402480477126684014350734623930381772135465702288
| 2025-04-16T15:14:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.833683
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-98.10780273,
51.03921851,
56.30961037
],
[
98.10780273,
-51.03921851,
-56.30961037
],
[
98.08715664,
-51.04233911,
56.30214547
],
[
-98.08715664,
51.04233911,
-56.30214547
]
] |
[] | null | null | null | null | null | null | 124.100423
| 82.727474
| null |
CO_7905207265546777218777071
|
7905207265546777218777071116305805579617972710691503945048974655724917719510084296246056167505161895563677456607455716684674291394066328465718812007150172
|
7118395785656776586107725112755665707068748302042267750895281260381165210738619594957978703008182889958075405616700162037082614283921583847699194101316118
|
[
[
3.08870174,
0,
0
],
[
2.27742738,
4.27017563,
0
],
[
-0.00001465,
-0.00006598,
5.00803834
]
] |
[
[
2.68305699,
2.13505472,
2.50401928
],
[
0,
0,
0
],
[
1.98818495,
0.83218144,
0.97599297
],
[
3.37792906,
3.43792811,
4.03204564
],
[
0.69486583,
1.30284676,
3.48001322
],
[
1.58254656,
2.96726286,
1.52802534
]
] |
[
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_1170"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1173407866103898214807479
|
1173407866103898214807479113687051124646771187629632314980900882273560483386434592038329849177167569783378676488052794330018915002318055430799997487523256
| 2025-04-16T19:06:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.678025
|
[
[
-0.10968855,
-0.11928737,
191.57961279
],
[
0.10968855,
0.11928737,
-191.57961279
],
[
0.04461552,
0.11674066,
-58.27935036
],
[
-0.04461552,
-0.11674066,
58.27935036
],
[
-0.05729983,
-0.00477859,
-40.0164436
],
[
0.05729983,
0.00477859,
40.0164436
]
] |
[] | null | null | null | null | null | null | 191.579681
| 96.625217
| null |
CO_6413324281747138181356727
|
641332428174713818135672781480300258239836658391775807533283611363838108215310125167681321555710463090424415174895126078056813161377687946176412796751948
|
2660816653525418813956889153122569059667032679618798515894283671269369932759335830016858446205517711283536485303377267568237666700420126075498199255978955
|
[
[
4.50482895,
0,
0
],
[
-0.00000773,
3.32965637,
0
],
[
-2.25244204,
-1.66487174,
5.11434597
]
] |
[
[
-0.00019454,
2.49736488,
1.27858619
],
[
2.2525735,
-0.83258025,
3.83575902
],
[
0.00004699,
0.83240621,
0.83308502
],
[
2.25233181,
0.83237837,
4.28126018
],
[
-0.00002016,
-0.83240301,
3.39025785
],
[
2.2523989,
2.49718747,
1.72408742
]
] |
[
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_6821"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1174131729769427920527822
|
11741317297694279205278228279147574406080593135717856879030360803610916870266460684516262105251558053532241137299227782812344186708264679939112739720850323
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,925.211274
|
[
[
8.79521331,
0.09521318,
54.30971636
],
[
-8.79521331,
-0.09521318,
-54.30971636
],
[
8.78674077,
-0.09777378,
-54.31471183
],
[
-8.78674077,
0.09777378,
54.31471183
],
[
8.79521331,
0.09521318,
-54.30971636
],
[
-8.79521331,
-0.09521318,
54.30971636
],
[
-8.78674077,
0.09777378,
-54.31471183
],
[
8.78674077,
-0.09777378,
54.31471183
],
[
38.58139836,
23.74840762,
-35.0625939
],
[
-38.58139836,
-23.74840762,
35.0625939
],
[
-38.58316846,
23.75380201,
-35.08432437
],
[
38.58316846,
-23.75380201,
35.08432437
],
[
-38.58139836,
-23.74840762,
-35.0625939
],
[
38.58139836,
23.74840762,
35.0625939
],
[
38.58316846,
-23.75380201,
-35.08432437
],
[
-38.58316846,
23.75380201,
35.08432437
],
[
-50.33896996,
17.77856477,
15.74138708
],
[
50.33896996,
-17.77856477,
-15.74138708
],
[
-50.33139295,
-17.77755033,
-15.75374976
],
[
50.33139295,
17.77755033,
15.75374976
],
[
-50.33896996,
17.77856477,
-15.74138708
],
[
50.33896996,
-17.77856477,
15.74138708
],
[
50.33139295,
17.77755033,
-15.75374976
],
[
-50.33139295,
-17.77755033,
15.75374976
]
] |
[] | null | null | null | null | null | null | 57.304571
| 55.990709
| null |
CO_2614258426925241469246443
|
2614258426925241469246443607865391642757470547421852848158253360389141473860460626896053486443276072835173467342176838843496394344748478675220602396108922
|
9976342455490780065090350195515671356978848657683186949529128681396671789970385804794495732197806389527983415638038295670472571524291622139783068694715952
|
[
[
7.53589553,
0,
0
],
[
0.00002652,
4.31871562,
0
],
[
0,
0,
11.40118007
]
] |
[
[
2.73141549,
2.55926701,
4.22975664
],
[
4.80450674,
1.75944896,
7.1714239
],
[
6.4992341,
1.75945049,
1.47078811
],
[
1.03668812,
2.5592656,
9.93039255
],
[
2.73140234,
0.39990926,
1.47083381
],
[
4.80451988,
3.91880683,
9.93034686
],
[
1.03667498,
0.39990756,
7.17137821
],
[
6.49924724,
3.91880847,
4.22980234
],
[
2.38516793,
1.52069325,
5.81793511
],
[
5.1507543,
2.79802266,
5.58324544
],
[
1.3828427,
1.52071066,
0.11738152
],
[
6.15307959,
2.79800531,
11.28379867
],
[
5.15074116,
0.63866485,
0.11734454
],
[
2.38518107,
3.68005112,
11.28383565
],
[
6.15306645,
0.63864745,
5.81797209
],
[
1.38285566,
3.68006852,
5.5832084
],
[
0.27381263,
2.62688768,
3.07974328
],
[
7.26210959,
1.69182829,
8.32143727
],
[
4.0417697,
1.6917879,
2.62088321
],
[
3.49415253,
2.62692807,
8.7802971
],
[
0.27379949,
0.46752982,
2.62084682
],
[
7.26212273,
3.85118615,
8.78033349
],
[
3.49413939,
0.4675702,
8.3214736
],
[
4.04178284,
3.85114577,
3.07970689
]
] |
[
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_4399"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6253930697594302421151311
|
6253930697594302421151311346287700564705364299543125053397467501320401990751362312573544066279706620818136231946560519686562715518703738999110547624502175
| 2025-04-16T18:12:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,910.651581
|
[
[
1.49738978,
-24.99881299,
17.09141306
],
[
-1.49738978,
24.99881299,
-17.09141306
],
[
1.49110695,
25.00880365,
-17.08864947
],
[
-1.49110695,
-25.00880365,
17.08864947
],
[
1.49738978,
-24.99881299,
-17.09141306
],
[
-1.49738978,
24.99881299,
17.09141306
],
[
-1.49110695,
-25.00880365,
-17.08864947
],
[
1.49110695,
25.00880365,
17.08864947
],
[
38.40144566,
35.68348317,
-0.08115034
],
[
-38.40144566,
-35.68348317,
0.08115034
],
[
-38.42430975,
35.71111878,
-0.10912174
],
[
38.42430975,
-35.71111878,
0.10912174
],
[
-38.40144566,
-35.68348317,
-0.08115034
],
[
38.40144566,
35.68348317,
0.08115034
],
[
38.42430975,
-35.71111878,
-0.10912174
],
[
-38.42430975,
35.71111878,
0.10912174
],
[
13.53731923,
-7.83078301,
8.98942423
],
[
-13.53731923,
7.83078301,
-8.98942423
],
[
13.5515497,
7.83192344,
-9.01070027
],
[
-13.5515497,
-7.83192344,
9.01070027
],
[
13.53731923,
-7.83078301,
-8.98942423
],
[
-13.53731923,
7.83078301,
8.98942423
],
[
-13.5515497,
-7.83192344,
-9.01070027
],
[
13.5515497,
7.83192344,
9.01070027
]
] |
[] | null | null | null | null | null | null | 52.456873
| 33.603886
| null |
CO_8637558949366920858970945
|
8637558949366920858970945694470575520618227610749257280175812568571986178666216669979101396964615420492094238669656089299032489544505534709524271453003596
|
7301034272395644737299941848617268271282565699396364211136806213257378897532333614882643831188316603621789760543145009348964792869853473036400256824280481
|
[
[
6.54732692,
0,
0
],
[
0.00003589,
6.96833578,
0
],
[
0,
0,
11.71827551
]
] |
[
[
2.37311237,
4.12942934,
4.34739672
],
[
4.17425044,
2.83890651,
7.37087913
],
[
5.6466612,
2.83890891,
1.51169438
],
[
0.9007016,
4.12942721,
10.2065816
],
[
2.37309456,
0.64526158,
1.51174137
],
[
4.17426825,
6.32307447,
10.20653461
],
[
0.90068379,
0.64525899,
7.37083213
],
[
5.64667901,
6.32307706,
4.34744371
],
[
2.07228294,
2.45366955,
5.97974642
],
[
4.47507986,
4.51466636,
5.73852943
],
[
1.20144407,
2.45369762,
0.12064622
],
[
5.3459188,
4.5146383,
11.59762929
],
[
4.47506205,
1.0304984,
0.1206082
],
[
2.07230075,
5.93783745,
11.59766732
],
[
5.34590099,
1.03047034,
5.97978444
],
[
1.20146174,
5.93786558,
5.7384914
],
[
0.23790133,
4.23853685,
3.16539863
],
[
6.30946147,
2.729799,
8.55287721
],
[
3.51157004,
2.72973405,
2.69377654
],
[
3.03579276,
4.2386018,
9.0244991
],
[
0.23788352,
0.75436889,
2.69373912
],
[
6.30947928,
6.21396696,
9.02453652
],
[
3.03577496,
0.75443384,
8.55291457
],
[
3.51158785,
6.21390201,
3.16536121
]
] |
[
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_4599"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6268103221196781978250698
|
6268103221196781978250698741380861649861387412443109260774173610833515592156726411481964142969197998985485535211820728458734363957588986780720836825666595
| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.010201
|
[
[
7.11592602,
-0.91390256,
1.82658089
],
[
-20.68942306,
88.19328852,
-1.9330653
],
[
-6.98144953,
-7.75630708,
-16.5514363
],
[
24.62556584,
36.54455673,
-25.03079317
],
[
24.58101998,
-21.91065347,
31.75316853
],
[
15.09894911,
-20.50847007,
-19.47505591
],
[
-37.71849184,
-4.37925516,
15.60820503
],
[
-17.77715141,
-23.07230346,
0.49504641
],
[
1.52290536,
6.8021616,
13.27958142
],
[
9.45358898,
-33.79588021,
-45.15521371
],
[
-10.12192049,
-2.7816921,
2.31175554
],
[
1.28350475,
-21.15569343,
-40.79842345
],
[
4.53896749,
11.84484368,
9.10939053
],
[
-0.08137429,
26.91664699,
10.51093745
],
[
-7.59854689,
-29.96897836,
-12.16885782
],
[
0.77364039,
-16.21834798,
0.13750594
],
[
9.53848932,
3.8690199,
27.34166026
],
[
-43.13094428,
-35.33478613,
61.59922136
],
[
14.39910628,
14.22808789,
-28.43728563
],
[
27.62404615,
-10.77918376,
16.92269648
],
[
7.6411406,
52.52825467,
-24.61706527
],
[
13.91693304,
-25.44030929,
-7.83581331
],
[
1.45903588,
17.5964923,
23.52340565
],
[
-19.47352391,
-4.50760283,
7.58383342
]
] |
[] | null | null | null | null | null | null | 90.608196
| 35.826049
| null |
CO_4765799246420203749897714
|
4765799246420203749897714641730576036547929547854470835606318800408558730287514077857483402823201350528337583047630345713140340579363957557096405958471192
|
5012946105061103550477644198903341473791794396104798029015159657940341824658013115535479247752168859239492566938340295079521062127176861208798517849329124
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45124498,
6.816984,
2.15368298
],
[
4.42875701,
2.30962401,
2.27152801
],
[
1.47323401,
7.01369299,
2.40041399
],
[
1.41262697,
2.24717299,
2.41890599
],
[
2.91528398,
4.69935301,
4.56883801
],
[
2.997777,
0.12466199,
0.09048799
],
[
0.07068898,
4.58531399,
4.55951999
],
[
0.00706801,
0.04964201,
0.002073
],
[
4.45342302,
5.52427801,
0.84090498
],
[
4.44435498,
0.906909,
1.09219999
],
[
1.55024698,
5.599973,
0.832616
],
[
1.46612198,
0.84371502,
1.18731002
],
[
4.38068099,
8.474525,
3.842928
],
[
4.54214498,
3.67354201,
3.73775302
],
[
1.52873698,
8.64203198,
3.76728698
],
[
1.50121701,
3.78346901,
3.706136
],
[
2.895363,
5.947841,
3.068362
],
[
3.09910201,
1.52365,
3.19898797
],
[
5.85322999,
6.11135101,
3.33950999
],
[
5.83576698,
1.460461,
3.328349
],
[
2.92232802,
7.74091102,
1.48707798
],
[
2.939377,
3.34325598,
1.45637803
],
[
5.933104,
7.71929302,
1.28283599
],
[
0.18330499,
3.21621899,
1.38750301
]
] |
[
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_324"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6251406282946134854474315
|
6251406282946134854474315594193507438194787338592913304355051341923317348099729755354352738282446773642671121698440878513759215205770748688756332401291543
| 2025-04-16T18:41:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,947.167616
|
[
[
1.53285411,
-26.01107002,
17.62929808
],
[
-1.53285411,
26.01107002,
-17.62929808
],
[
-0.32653963,
11.09932871,
-11.98109027
],
[
0.32653963,
-11.09932871,
11.98109027
],
[
1.53285411,
-26.01107002,
-17.62929808
],
[
-1.53285411,
26.01107002,
17.62929808
],
[
0.32653963,
-11.09932871,
-11.98109027
],
[
-0.32653963,
11.09932871,
11.98109027
],
[
34.10223551,
33.66745553,
-3.17172351
],
[
-34.10223551,
-33.66745553,
3.17172351
],
[
-28.09815938,
22.88926525,
5.84531538
],
[
28.09815938,
-22.88926525,
-5.84531538
],
[
-34.10223551,
-33.66745553,
-3.17172351
],
[
34.10223551,
33.66745553,
3.17172351
],
[
28.09815938,
-22.88926525,
5.84531538
],
[
-28.09815938,
22.88926525,
-5.84531538
],
[
9.58637918,
1.41874398,
12.62482976
],
[
-9.58637918,
-1.41874398,
-12.62482976
],
[
12.82206333,
13.60617003,
-2.75817031
],
[
-12.82206333,
-13.60617003,
2.75817031
],
[
9.58637918,
1.41874398,
-12.62482976
],
[
-9.58637918,
-1.41874398,
12.62482976
],
[
-12.82206333,
-13.60617003,
-2.75817031
],
[
12.82206333,
13.60617003,
2.75817031
]
] |
[] | null | null | null | null | null | null | 48.026241
| 27.890763
| null |
CO_3285452496179213914720953
|
3285452496179213914720953246216051409556449695992988261293897408308609291528388063945086786993970072125684123013393124019626713954929236163376920551931780
|
1342737611186579640929585496907716034259908645455523845952767280580039165939154917639403293778449443396670237737952179040209662750805322486908989614807074
|
[
[
5.77276815,
0,
0
],
[
0.30703831,
6.13629424,
0
],
[
0,
0,
10.33521635
]
] |
[
[
2.27430134,
3.63636213,
3.83429155
],
[
3.80550488,
2.49993187,
6.50092492
],
[
5.1037273,
2.49993397,
1.33327538
],
[
0.97607898,
3.63636027,
9.00194121
],
[
2.12078231,
0.56821525,
1.3333168
],
[
3.95902392,
5.56807894,
9.00189979
],
[
0.82255994,
0.56821297,
6.50088344
],
[
5.25724634,
5.56808121,
3.83433303
],
[
1.93523089,
2.16069342,
5.2739818
],
[
4.14457533,
3.97560058,
5.06123467
],
[
1.16741487,
2.16071819,
0.10640684
],
[
4.91239141,
3.97557588,
10.22880934
],
[
3.9910563,
0.90745352,
0.10637333
],
[
2.08874992,
5.22884048,
10.22884285
],
[
4.75887238,
0.90742882,
5.27401537
],
[
1.32093379,
5.22886531,
5.0612011
],
[
0.39649612,
3.73244187,
2.79179983
],
[
5.68331016,
2.40385214,
7.54341671
],
[
3.21641079,
2.40379496,
2.37584127
],
[
2.86339549,
3.73249904,
7.95937502
],
[
0.24297708,
0.66429481,
2.37580829
],
[
5.8368292,
5.4719992,
7.959408
],
[
2.70987645,
0.66435198,
7.54344963
],
[
3.36992983,
5.47194203,
2.79176678
]
] |
[
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_3715"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6248353639359755428016508
|
6248353639359755428016508150748697554333787019485392979922293836826719730729273500306599698027655340859476681468109501290162740662300757534342080200614173
| 2025-04-16T20:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,935.774438
|
[
[
-0.51290088,
-42.34840468,
21.5671617
],
[
0.51290088,
42.34840468,
-21.5671617
],
[
-1.02168115,
-0.37470242,
-8.65608421
],
[
1.02168115,
0.37470242,
8.65608421
],
[
-0.51290088,
-42.34840468,
-21.5671617
],
[
0.51290088,
42.34840468,
21.5671617
],
[
1.02168115,
0.37470242,
-8.65608421
],
[
-1.02168115,
-0.37470242,
8.65608421
],
[
43.90301021,
47.18662613,
-11.12990261
],
[
-43.90301021,
-47.18662613,
11.12990261
],
[
-25.93005247,
14.98074612,
15.56817899
],
[
25.93005247,
-14.98074612,
-15.56817899
],
[
-43.90301021,
-47.18662613,
-11.12990261
],
[
43.90301021,
47.18662613,
11.12990261
],
[
25.93005247,
-14.98074612,
15.56817899
],
[
-25.93005247,
14.98074612,
-15.56817899
],
[
11.09522197,
21.0649791,
28.50801836
],
[
-11.09522197,
-21.0649791,
-28.50801836
],
[
17.31674401,
29.96957293,
8.23661226
],
[
-17.31674401,
-29.96957293,
-8.23661226
],
[
11.09522197,
21.0649791,
-28.50801836
],
[
-11.09522197,
-21.0649791,
28.50801836
],
[
-17.31674401,
-29.96957293,
8.23661226
],
[
17.31674401,
29.96957293,
-8.23661226
]
] |
[] | null | null | null | null | null | null | 65.405862
| 38.021631
| null |
CO_4589475736035073421366051
|
4589475736035073421366051330068070924899969576542813304023387206094976208471981458453347997153899006874248510746104872476048360772773180685857151586974911
|
7797724067694352584355400938258075167790865738931127943168002700047829886567301224574263405404363153338686030459979838787553261218828228780189750661632747
|
[
[
6.02073751,
0,
0
],
[
0.95583894,
6.33619494,
0
],
[
0,
0,
10.80639839
]
] |
[
[
2.74865702,
3.75482319,
4.00909676
],
[
4.22791936,
2.58137157,
6.79730187
],
[
5.58190716,
2.58137371,
1.39405934
],
[
1.39466923,
3.75482129,
9.41233942
],
[
2.27073768,
0.58672583,
1.39410268
],
[
4.70583871,
5.74946911,
9.41229608
],
[
0.91674986,
0.58672351,
6.79725853
],
[
6.05982653,
5.74947143,
4.0091401
],
[
2.24216855,
2.23108187,
5.51442243
],
[
4.73440782,
4.10511289,
5.29197614
],
[
1.44137351,
2.23110749,
0.11125792
],
[
5.53520293,
4.10508733,
10.69514041
],
[
4.25648847,
0.93701535,
0.11122287
],
[
2.7200879,
5.39917941,
10.69517546
],
[
5.05728358,
0.93698979,
5.51445754
],
[
1.91929274,
5.39920504,
5.29194109
],
[
0.80014273,
3.85403293,
2.91907785
],
[
6.17643364,
2.48216177,
7.88732078
],
[
3.60356256,
2.48210284,
2.48415584
],
[
3.3730138,
3.85409186,
8.32224261
],
[
0.32222338,
0.68593539,
2.48412128
],
[
6.65435299,
5.65025931,
8.32227711
],
[
2.89509445,
0.68599432,
7.88735522
],
[
4.08148192,
5.65020038,
2.91904336
]
] |
[
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_3106"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6247411375455570594839136
|
6247411375455570594839136045258839288458618850863189132841073252796629203569746642918059977473866497696672142061977508883524611623188463360541836750545898
| 2025-04-16T19:03:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.241975
|
[
[
-10.0711971,
12.89464317,
9.80639984
],
[
-12.23442038,
-19.87265753,
4.14331094
],
[
15.08481661,
8.2167006,
14.67072462
],
[
8.45993502,
-25.31022662,
-1.04072531
],
[
-21.73573133,
-26.61245362,
10.37893067
],
[
-17.47519673,
10.4586818,
9.21472716
],
[
13.16072753,
6.65423805,
-21.90863874
],
[
18.5252901,
13.43201743,
13.76795315
],
[
-4.97432109,
16.08847511,
-5.10160535
],
[
-9.26302982,
1.30208006,
0.08247281
],
[
23.81720971,
-14.52050661,
-12.04141274
],
[
8.70965499,
6.41672673,
2.60702874
],
[
-4.8895677,
-9.4366088,
0.71280715
],
[
0.29507728,
28.38757669,
3.86640325
],
[
-16.87086777,
-21.85278002,
-4.39191852
],
[
-2.07183738,
4.79230468,
-13.86052873
],
[
13.57704432,
7.63650895,
-6.42278535
],
[
1.9867969,
22.54510898,
-18.78041835
],
[
-19.46981582,
21.39603147,
-29.6086392
],
[
12.84479436,
-35.81808565,
24.63254093
],
[
22.10911863,
-2.02328274,
-9.04530417
],
[
-15.97795416,
2.15677282,
10.63872539
],
[
-3.53651935,
-6.93127173,
17.67997248
]
] |
[] | null | null | null | null | null | null | 45.328645
| 23.893694
| null |
CO_1144648835152902857320434
|
11446488351529028573204342821627334952354286479013901009204649129596167953100052339889354352744829558505819816841708492771211879076134573011625771425885092
|
11611629164147256935308529222537100126768875671255383112519062193413622890123457229682842019466711934344563496904571954251720522318762641801995655397227138
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.55139098,
7.06112902,
2.17970602
],
[
4.48410001,
2.31602901,
2.33913903
],
[
1.36943701,
7.04497599,
2.21771999
],
[
1.45407103,
2.37335198,
2.41503902
],
[
2.986038,
4.54249101,
0.19043602
],
[
3.004337,
0.0139,
4.61565199
],
[
5.904089,
4.62737702,
0.04102902
],
[
0.02821801,
0.01171598,
4.55191502
],
[
4.40206298,
5.48356703,
1.02748299
],
[
4.52418899,
0.87802799,
0.92758999
],
[
1.42933897,
5.58632002,
0.99471702
],
[
1.451788,
0.846437,
0.90573401
],
[
4.47336702,
8.40458301,
3.61196399
],
[
4.37399399,
3.616843,
3.81534702
],
[
1.589486,
8.404105,
3.64255498
],
[
1.51241001,
3.76650798,
3.81754601
],
[
2.917145,
1.39874401,
3.24644602
],
[
5.84143701,
6.000371,
3.29204602
],
[
0.05456701,
1.423582,
3.32710798
],
[
2.93276599,
7.89790902,
1.333626
],
[
2.888443,
3.277482,
1.51441702
],
[
0.03619001,
7.79850101,
1.21702502
],
[
5.92824102,
3.22920003,
1.39794903
]
] |
[
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_778"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6250318343394775034551145
|
6250318343394775034551145045083069924995231995536595555811329079922978640549036874862918785384858139758752755759497524203955239895895180659782326047033704
| 2025-04-16T16:31:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.939195
|
[
[
-2.92179373,
-88.19885053,
105.8580229
],
[
23.78073774,
43.67313877,
-54.32972598
],
[
-14.20945652,
67.67208516,
-9.95635934
],
[
-21.7197656,
-39.29110614,
-49.7701192
],
[
-43.12011388,
12.63331617,
-48.87249693
],
[
-45.37649343,
-17.11528452,
-16.1728998
],
[
15.77620786,
-44.88905914,
36.24952843
],
[
48.04396356,
100.88594076,
-25.00980421
],
[
-16.1940357,
-0.56315569,
-78.87614913
],
[
-12.79378417,
54.64794708,
0.04126443
],
[
43.72992811,
-65.05132283,
20.53073932
],
[
-28.02338957,
22.04330408,
18.73678924
],
[
36.84403463,
-70.18234069,
31.15422661
],
[
27.06179987,
32.48161951,
-4.92211442
],
[
-30.24097467,
-96.20602509,
43.85558213
],
[
-56.37364094,
40.43576888,
5.11004305
],
[
40.90597809,
-4.26697118,
17.54122815
],
[
6.35881791,
33.90513501,
-18.6747598
],
[
-29.74658596,
14.28403042,
25.28534072
],
[
32.04965209,
0.96803336,
-18.55082663
],
[
-5.34915658,
27.42320245,
-27.89646913
],
[
52.11772411,
-9.11926227,
28.28761321
],
[
-5.13378145,
-36.33890641,
-1.48838526
],
[
-15.46586472,
20.16879115,
21.86973897
]
] |
[] | null | null | null | null | null | null | 137.81689
| 64.071003
| null |
CO_6846161981519986683146378
|
6846161981519986683146378381410454653715877904830443847440356272552874264421223619650064210692215984053784256464413376096126438319619330937500067969134914
|
11384781549508867548043888453220495968390228678981005476929396777439222710898808161936896815347168443976601793405490982823230987502304867134604120530632210
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.87525999,
6.685341,
1.12488499
],
[
3.78846698,
2.690438,
1.19730099
],
[
-0.00068798,
6.64386901,
1.29777
],
[
-0.05832502,
2.83074501,
1.31811602
],
[
5.75148423,
2.88775624,
3.75045883
],
[
5.68371022,
-0.86042977,
3.7027808
],
[
1.98100425,
2.86478423,
3.55563381
],
[
1.84951423,
-1.0834148,
3.57358181
],
[
3.85829002,
4.784575,
1.02331498
],
[
3.96702102,
0.79759601,
0.66013798
],
[
7.16624998,
4.99269999,
0.69435199
],
[
0.09580198,
0.98599898,
0.80752702
],
[
5.46665923,
4.92406025,
3.93597181
],
[
5.38219222,
1.01595825,
4.20019281
],
[
2.07295022,
4.80391225,
3.62065879
],
[
2.36685924,
0.8635752,
4.14631781
],
[
3.70014021,
2.8662192,
3.12395281
],
[
3.77322324,
-1.07873878,
3.09512784
],
[
0.0462902,
2.67789724,
3.2258388
],
[
-0.0552678,
-0.92108878,
3.35654182
],
[
5.74061699,
6.71764399,
1.76679001
],
[
5.61522601,
2.86593,
1.69379398
],
[
1.86117698,
6.94979701,
1.58432398
],
[
1.88999401,
2.727678,
1.45346797
]
] |
[
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_5085"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6247116220424286679498050
|
6247116220424286679498050661867957888206977074173905867979030496000184201659826338701411711486177335569073734732048553514733866154181783263676902575299638
| 2025-04-16T17:42:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.707503
|
[
[
50.88661461,
9.77153008,
-40.84399763
],
[
-13.90390586,
16.65622027,
-38.16879674
],
[
-20.39510852,
-22.42414239,
-32.69472058
],
[
21.13174523,
-7.91288493,
20.72164107
],
[
20.40800264,
14.08485885,
-14.6300621
],
[
16.97402178,
-6.58840963,
32.49451363
],
[
-26.5733231,
70.01764704,
-70.36460908
],
[
-4.09189503,
-13.8481802,
-6.90014517
],
[
19.37653355,
20.87258699,
52.62884782
],
[
-24.14425302,
-9.99306886,
-19.61640274
],
[
-43.8183477,
5.76939807,
-2.43403753
],
[
3.53069829,
-10.84900001,
-14.35484043
],
[
-16.52832757,
1.21245718,
12.23369275
],
[
-10.31649523,
-16.31332334,
14.8037249
],
[
-23.67086742,
14.05077278,
25.45297973
],
[
-6.50737113,
23.98179832,
11.96516671
],
[
13.2688419,
13.92759555,
7.06196312
],
[
-8.75094746,
-10.23753486,
-2.70021985
],
[
22.53878423,
-128.76297415,
45.21401071
],
[
13.19595403,
-20.81365692,
24.69227564
],
[
9.23775208,
46.44574988,
6.63389264
],
[
8.15190757,
10.95256682,
-11.19488476
]
] |
[] | null | null | null | null | null | null | 138.319222
| 41.269257
| null |
CO_3946184807878128285107487
|
3946184807878128285107487154871670700834129283342999818807905257462682204754950017118682077667043796620584872037276557913407194081869824477977948680770001
|
11723537809098144263980176206207322340922046221407117195929375392639652739867601352009273609536924324448678533154654531271631464069273434192446037115674570
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.52343299,
3.25153099,
3.44432201
],
[
3.73665201,
2.08709799,
5.86416803
],
[
4.43691697,
2.27479499,
1.26617299
],
[
0.88528502,
3.17012702,
7.95495501
],
[
1.77295699,
0.58549198,
1.34195302
],
[
3.22911102,
5.12302698,
8.18333601
],
[
1.504251,
0.20696001,
5.82328601
],
[
4.15729897,
5.03448001,
3.421058
],
[
3.20468901,
3.16429501,
4.34117098
],
[
0.96441501,
1.948265,
0.16865498
],
[
4.50798199,
3.71994398,
8.70154199
],
[
3.502594,
0.83672798,
0.31698601
],
[
1.76457001,
4.60943601,
9.13097202
],
[
3.300249,
0.63040298,
4.71071402
],
[
0.672581,
4.60289802,
4.486659
],
[
5.12562598,
3.59471498,
2.308065
],
[
0.263879,
1.63193401,
6.41796101
],
[
2.63995401,
2.15859899,
2.15435499
],
[
2.06211299,
4.39092703,
6.72266498
],
[
0.02434401,
0.91180299,
2.351106
],
[
2.71312198,
1.14783001,
7.117227
],
[
2.41003602,
4.76892701,
2.58424398
]
] |
[
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_2299"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6250305805406512559208693
|
6250305805406512559208693532298905451713533598181821167533446857428177034750464076029905223267602505972245424092040974910038202999680165540819286909033931
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.104696
|
[
[
-13.66768871,
-25.92731011,
-1.05552232
],
[
-13.62149902,
-25.90765723,
9.42447715
],
[
-0.66119532,
5.35605494,
24.85545824
],
[
3.66764449,
-18.64078557,
22.41493515
],
[
-39.23906056,
-45.03731847,
7.36177001
],
[
-4.26986756,
34.88541866,
-11.92363642
],
[
13.17831643,
-16.43259656,
-32.38539896
],
[
18.91137559,
31.13165639,
-11.44007105
],
[
6.89471595,
27.29934629,
-1.6406746
],
[
43.71622228,
26.47230328,
38.54144225
],
[
33.17324886,
39.75666302,
34.76650926
],
[
-18.29990336,
-5.50274689,
13.9850913
],
[
-0.55340286,
-3.23024785,
27.73302802
],
[
-7.22794414,
25.94140751,
-37.14145563
],
[
-52.31484557,
-58.32781411,
-45.04639973
],
[
13.59485689,
24.75301798,
8.94199615
],
[
18.40732494,
33.0575085,
-20.49011871
],
[
7.02492461,
8.41397607,
-14.48830248
],
[
-16.43016195,
-25.34795793,
-26.44207198
],
[
-16.59270073,
-62.11757949,
28.6309439
],
[
29.96424875,
39.66552883,
-30.12759217
],
[
24.41943986,
-10.03406744,
-3.13248823
],
[
-30.07405622,
-0.22679302,
18.65805936
]
] |
[] | null | null | null | null | null | null | 90.377846
| 41.430584
| null |
CO_1195318731596243509891693
|
11953187315962435098916934823328585726825098636008078221415328618462354676083481819002133692669983656905724570521598949890928399738564066406738498215864672
|
7742806568311889590921495524811074666189358856308441362948987488976355600077589524433763664752095321269439608490479843911847446960824341601030870043885273
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.60795003,
7.19872998,
2.23271402
],
[
4.47837298,
2.30169899,
2.38850899
],
[
1.345998,
7.011251,
2.10456301
],
[
1.47493998,
2.26610299,
2.31301698
],
[
3.025303,
4.44998702,
0.20938401
],
[
2.92374701,
9.22467598,
0.01216002
],
[
5.91252599,
4.63938199,
0.029238
],
[
5.87887799,
0.10398598,
4.595847
],
[
4.319703,
5.47729299,
1.02408302
],
[
4.38525901,
0.90199501,
0.77666202
],
[
1.42844302,
5.52952798,
0.82953699
],
[
1.53688499,
0.95593801,
0.83258399
],
[
4.529271,
8.44948401,
3.57254901
],
[
4.40500801,
3.50276498,
4.01110498
],
[
1.608027,
8.43272301,
3.73542501
],
[
1.47837502,
3.71423299,
3.75704602
],
[
2.96963298,
1.26460599,
3.18112501
],
[
5.86007802,
6.047325,
3.27330198
],
[
0.04839098,
1.59144999,
3.394242
],
[
3.03338698,
7.98737702,
1.41898001
],
[
2.92760302,
3.19959399,
1.61422398
],
[
5.92798199,
8.034221,
1.31405602
],
[
0.10072598,
3.19936602,
1.38511399
]
] |
[
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_750"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6247585579861620685400027
|
6247585579861620685400027689373977695461122666748844984803221308211834764510889279397250394982333546687928478016865814869956479279389559712199391239552705
| 2025-04-16T18:03:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.484751
|
[
[
12.74704861,
11.43607614,
-30.72087385
],
[
-3.87524668,
1.21586432,
42.23552587
],
[
-19.10846929,
0.39161266,
5.59003313
],
[
-6.52770946,
-17.53975901,
-18.80087559
],
[
-9.09513203,
-23.17845181,
2.09089542
],
[
-3.66993922,
16.65604558,
12.56090423
],
[
9.79847997,
17.97001238,
-28.90750899
],
[
8.16785915,
4.62895418,
-52.54037925
],
[
8.80925492,
-38.51006372,
16.05994397
],
[
-19.63120002,
15.44983613,
30.2731788
],
[
11.94822164,
-15.45873534,
-12.01908036
],
[
33.43065769,
-9.51976707,
20.94371864
],
[
31.39957399,
17.26168286,
-12.19302316
],
[
7.01047727,
1.07749796,
9.83148874
],
[
-27.18211582,
-1.40568877,
10.13618578
],
[
-11.55533548,
-7.25728672,
-22.35475281
],
[
3.02126033,
2.4273838,
-6.32594928
],
[
10.30548305,
11.59497676,
14.4964112
],
[
-1.71146339,
-14.08296304,
37.36016088
],
[
15.37725601,
5.47213816,
10.63457647
],
[
-29.92718222,
19.15463803,
-13.24082152
],
[
-19.73178636,
2.21601065,
-15.10973734
]
] |
[] | null | null | null | null | null | null | 53.372583
| 30.026838
| null |
CO_1306136036257070200429100
|
13061360362570702004291001105091522015175030165939029438735041729543362523457697887507855720817691867302134913623796702873697273281319036992125683010730604
|
12469736165818141387520413317326842651900878883694566913176989745911290385552961060458066637895354477801227994609949305621069630349901383867223990081827788
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.912142,
6.532315,
1.26999698
],
[
3.78781398,
2.77930602,
1.11884099
],
[
0.25372398,
6.80580402,
1.07043398
],
[
0.04214701,
2.96407,
1.14353198
],
[
5.58431423,
3.0202582,
3.53569383
],
[
6.01678322,
-0.92596779,
3.57871282
],
[
1.82829121,
2.73506421,
3.67860079
],
[
1.46582723,
-1.17754675,
3.9465408
],
[
3.50162402,
4.800558,
0.71890899
],
[
3.99933703,
0.85133798,
0.82886599
],
[
0.12127801,
4.93042101,
0.76911701
],
[
7.316488,
1.08043299,
0.64636302
],
[
5.27351525,
4.84119024,
3.94840779
],
[
5.80553921,
0.99204224,
3.93041481
],
[
2.15892221,
4.69348825,
4.08855181
],
[
1.74611924,
0.86121221,
4.14051882
],
[
3.73677922,
2.64448224,
3.30536879
],
[
-0.07837877,
2.8995852,
3.0728608
],
[
5.770082,
6.66912701,
1.63364097
],
[
5.57476797,
3.07965702,
1.53097598
],
[
2.25140901,
6.58849002,
2.20674602
],
[
1.91223301,
2.72795402,
1.671946
]
] |
[
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_5764"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6247209737453052922957325
|
6247209737453052922957325936623785674239509913107947095954729495561945377845602937155811422610875863419822206350158685702127849825512383082241740906804879
| 2025-04-16T20:25:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.250595
|
[
[
-17.07367042,
-39.18204726,
19.35126996
],
[
56.25717294,
50.25678395,
19.1792091
],
[
-31.20083617,
-2.5000548,
22.62512596
],
[
-47.70593584,
-2.64786623,
0.3505651
],
[
-57.65555763,
-2.29533511,
-6.56819021
],
[
-21.97870697,
-19.53535743,
86.31943329
],
[
62.71232351,
-38.53098274,
0.66029272
],
[
82.6482418,
18.1401211,
-91.42324957
],
[
-15.36636983,
25.39903098,
-14.48807853
],
[
-6.80018142,
-12.9354529,
83.64332273
],
[
12.36453108,
28.84172248,
-24.5988048
],
[
36.11659809,
-10.0535312,
14.61774841
],
[
28.3894306,
3.82047234,
-42.99629989
],
[
23.99049481,
22.47686663,
6.01631255
],
[
-10.75641055,
2.82981299,
-15.77651562
],
[
-61.72838048,
24.88954431,
-25.14800268
],
[
-33.27092441,
11.2524714,
-34.02550675
],
[
-25.30880646,
-7.80113947,
33.69294307
],
[
-36.0699254,
-15.56595419,
-64.84829623
],
[
41.54345597,
-9.27216006,
41.67877193
],
[
-6.53568512,
-4.53119456,
-9.88521354
],
[
27.42914242,
-23.05574315,
1.62315564
]
] |
[] | null | null | null | null | null | null | 124.571291
| 54.904354
| null |
CO_3565398158422793710639427
|
3565398158422793710639427785191789326161202664420060745534836127370469172905835453063566102316122321092900929040433863521364234637721007770013552229101811
|
9576454954201260676086593728994341406835949853766378269132469702061832595329803552341381164631919017718823271785925237443422106868322255036962562750012538
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.90015101,
6.67427198,
1.18870001
],
[
3.72542901,
2.66866299,
1.28917098
],
[
0.331001,
6.79092302,
0.99641102
],
[
0.11509002,
2.88067701,
1.01021498
],
[
5.80859822,
2.89184524,
3.48521979
],
[
6.00202023,
-0.89143279,
3.47719482
],
[
1.78992522,
2.79220122,
3.81795782
],
[
1.05456623,
-1.03465276,
4.0294488
],
[
3.83122498,
4.72543801,
0.91968799
],
[
4.07450702,
0.876844,
0.636109
],
[
0.12992302,
4.73389998,
0.78999401
],
[
7.29470199,
1.02961002,
0.63288303
],
[
5.57383022,
4.76696223,
4.03418181
],
[
5.68934924,
0.92793824,
3.84786279
],
[
1.66244325,
4.72737522,
4.19081881
],
[
2.02849822,
0.84989121,
4.22902683
],
[
3.81445922,
2.72691525,
3.4126118
],
[
0.08463121,
2.8574592,
3.0212838
],
[
5.982305,
6.71913701,
1.74308499
],
[
5.57745799,
2.99281099,
1.54159901
],
[
1.956898,
6.74772099,
2.10593701
],
[
1.880939,
2.86071898,
1.531319
]
] |
[
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_5944"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6247794150731154338134519
|
624779415073115433813451918276663053602141469242015041307636009479749490551912962931815400622749397654625074856433506754893565303472754210329039278296419
| 2025-04-16T16:08:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,952.773245
|
[
[
28.78220464,
-65.37956262,
28.3123451
],
[
-28.78220464,
65.37956262,
-28.3123451
],
[
-61.07585362,
-12.6826545,
20.37235627
],
[
61.07585362,
12.6826545,
-20.37235627
],
[
28.78220464,
-65.37956262,
-28.3123451
],
[
-28.78220464,
65.37956262,
28.3123451
],
[
61.07585362,
12.6826545,
20.37235627
],
[
-61.07585362,
-12.6826545,
-20.37235627
],
[
25.65534155,
40.34422869,
-22.82235953
],
[
-25.65534155,
-40.34422869,
22.82235953
],
[
3.59172037,
-13.81766209,
19.66031892
],
[
-3.59172037,
13.81766209,
-19.66031892
],
[
-25.65534155,
-40.34422869,
-22.82235953
],
[
25.65534155,
40.34422869,
22.82235953
],
[
-3.59172037,
13.81766209,
19.66031892
],
[
3.59172037,
-13.81766209,
-19.66031892
],
[
5.54612429,
21.22090633,
18.03498039
],
[
-5.54612429,
-21.22090633,
-18.03498039
],
[
32.98248671,
12.04966841,
-8.52866009
],
[
-32.98248671,
-12.04966841,
8.52866009
],
[
5.54612429,
21.22090633,
-18.03498039
],
[
-5.54612429,
-21.22090633,
18.03498039
],
[
-32.98248671,
-12.04966841,
-8.52866009
],
[
32.98248671,
12.04966841,
8.52866009
]
] |
[] | null | null | null | null | null | null | 76.840688
| 47.378225
| null |
CO_1299271606712705978689983
|
12992716067127059786899834385408324179673729841869629785573645167972614734320913220109311254413196099883135482569961186791356060842637773806501262098280699
|
11975498360211817522408037193474744640237097304864391144279033571125012907569691291705995922412095309121608383821237945709369724251918252005455306488612915
|
[
[
5.41683797,
0,
0
],
[
1.69151466,
5.51142213,
0
],
[
0,
0,
9.80836848
]
] |
[
[
2.96573322,
3.26606368,
3.63883475
],
[
4.14261932,
2.24535858,
6.16953379
],
[
5.36079802,
2.24536047,
1.26531033
],
[
1.74755461,
3.26606199,
8.54305832
],
[
2.11997602,
0.5103527,
1.26534965
],
[
4.98837655,
5.00106971,
8.54301899
],
[
0.90179729,
0.51035065,
6.16949446
],
[
6.20655528,
5.00107177,
3.63887408
],
[
2.31007446,
1.94066546,
5.00513536
],
[
4.79827809,
3.57075685,
4.80323318
],
[
1.58960512,
1.9406877,
0.10098267
],
[
5.51874749,
3.57073466,
9.7073856
],
[
3.95252086,
0.81504571,
0.10095085
],
[
3.15583169,
4.6963766,
9.70741742
],
[
4.67299026,
0.81502352,
5.00516719
],
[
2.43536225,
4.69639885,
4.80320135
],
[
1.22568136,
3.35235941,
2.64948503
],
[
5.88267119,
2.1590629,
7.15888351
],
[
3.56785976,
2.15901151,
2.25473043
],
[
3.54049279,
3.3524108,
7.55363794
],
[
0.37992408,
0.59664828,
2.25469911
],
[
6.72842842,
4.91477404,
7.55366927
],
[
2.69473556,
0.59669967,
7.15891479
],
[
4.41361699,
4.91472264,
2.6494537
]
] |
[
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_3554"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6249600068947249765954311
|
6249600068947249765954311437975039235733074490966163277088786989168306702068099255612046343998474748225136164168878880877835044684032369308912462260458139
| 2025-04-16T18:20:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,975.044607
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.41784138,
65.52944511
],
[
0,
-1.41784138,
-65.52944511
],
[
0,
-1.41719783,
65.50383838
],
[
0,
1.41719783,
-65.50383838
]
] |
[] | null | null | null | null | null | null | 65.544782
| 43.687983
| null |
CO_7274384860844405244709200
|
7274384860844405244709200577071534815170431094376192464905781318965892095718400372758637706120701002881347805305351693208493908587311891658447115132032675
|
2100797018581539875219729336649222163352563138077818769572921545861192928589129354137268458929973583762203167461359014575004138642917617527600503750611767
|
[
[
4.85073901,
0,
0
],
[
0,
2.53346041,
0
],
[
0,
-0.00013305,
6.75589345
]
] |
[
[
2.42536927,
1.26666333,
3.37794673
],
[
0,
0,
0
],
[
2.42536927,
0.49370807,
1.31662415
],
[
2.42536927,
2.03961865,
5.43926936
],
[
0,
0.77290278,
4.69457224
],
[
0,
1.76042395,
2.06132121
]
] |
[
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_1595"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6259256855543587430280951
|
6259256855543587430280951285072116596408380411418321555569318155593852422663269223289976710426706081129637473128806930338434468691105740594674398563425922
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.33466
|
[
[
-12.45800927,
30.75198654,
-11.21936494
],
[
10.9285974,
16.19882136,
3.18125947
],
[
33.92860048,
35.15691836,
6.00253679
],
[
-8.29691351,
50.62789746,
8.8530239
],
[
-34.86410099,
-19.13289342,
-12.43324908
],
[
25.25963603,
-25.42030702,
-7.02868169
],
[
50.56299232,
-38.64717073,
7.90987644
],
[
-31.16548368,
-19.89294688,
-9.72058982
],
[
0.20425792,
20.68585483,
35.67573119
],
[
2.45591494,
-23.56947671,
-35.31095657
],
[
18.21288298,
0.58896514,
-18.22977908
],
[
-0.38637937,
24.94096022,
8.66806892
],
[
-7.68006105,
-19.74630364,
-4.44438398
],
[
-12.4275053,
21.10729281,
6.82305967
],
[
3.5917552,
5.60601982,
6.40388133
],
[
-19.75708506,
-14.52832825,
-21.50171096
],
[
0.98885442,
-21.30198674,
49.47758863
],
[
-9.23360316,
-16.87810191,
-15.32376931
],
[
-2.17368307,
-19.28808594,
-13.99820936
],
[
-20.64563314,
42.0031077,
-8.16434698
],
[
6.04597704,
-45.2431854,
13.47474393
],
[
6.9089954,
15.98096265,
10.90527153
]
] |
[] | null | null | null | null | null | null | 64.131008
| 35.435622
| null |
CO_5142474730325107923555118
|
5142474730325107923555118295759341443876382835645635833297381983772339258189850176310572390057083767602115016646758221181346619597093006429986461297859086
|
12803944004728890713451452450712963969863316779627226315314540525733648048533382384865606241199975619612268315766232032419831567828527305421934043100156485
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44735198,
6.82822901,
2.45511002
],
[
4.42853899,
2.36952999,
2.12029598
],
[
1.47591499,
7.09144501,
2.49232499
],
[
1.581028,
2.292657,
2.20333801
],
[
3.06500701,
4.60608399,
4.50300301
],
[
2.95374099,
0.10791999,
0.06070901
],
[
5.766821,
4.61480001,
4.48679701
],
[
5.93393603,
9.13974001,
0.19502902
],
[
4.39110398,
5.43587101,
0.93609302
],
[
4.51254699,
0.872006,
1.08478801
],
[
1.369952,
0.81219902,
1.12279702
],
[
4.44059301,
8.40500301,
3.79862301
],
[
4.42147601,
3.97857798,
3.376334
],
[
1.52728698,
8.49566103,
3.75700099
],
[
1.46102902,
3.84356799,
3.58563699
],
[
2.94948598,
6.250303,
3.53935901
],
[
3.00931402,
1.53180801,
3.14050002
],
[
0.13097502,
6.26364499,
3.58967499
],
[
2.98250997,
7.89400099,
1.54337302
],
[
3.00615901,
2.99967299,
1.10491199
],
[
5.88892199,
7.93712597,
1.52561298
],
[
0.003738,
3.09750501,
1.16324399
]
] |
[
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_479"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6273963010671231767086205
|
627396301067123176708620562542203303521436240755530316740965423440834944757652897797497872754639257062741400791622598926463095809701502761274037160465532
| 2025-04-16T21:04:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.60413
|
[
[
-3.04660828,
-30.28947325,
2.59681413
],
[
27.72091732,
17.83107214,
4.84758951
],
[
7.89483453,
8.50210205,
-29.54582607
],
[
-20.49666713,
-4.50121523,
61.24285615
],
[
-3.43323935,
61.85865907,
26.24088541
],
[
-22.70715088,
-70.06967875,
-1.60996057
],
[
33.06753426,
-0.0660804,
11.74072448
],
[
26.49828744,
8.83070566,
-11.26036324
],
[
-30.89532741,
-5.73111409,
33.01476077
],
[
-23.43663725,
13.62458424,
23.19299004
],
[
11.26626811,
-11.70418258,
8.67546389
],
[
11.7098567,
14.01900948,
1.08760753
],
[
7.27507154,
-27.64031257,
21.18090124
],
[
5.24703823,
10.10689926,
-48.4857328
],
[
-20.78783359,
11.10195951,
-6.08258887
],
[
-21.83884317,
5.48264666,
-11.45015286
],
[
-23.78897245,
-7.67524762,
-9.51744431
],
[
-5.26688676,
18.32783259,
-27.5626393
],
[
-3.56605785,
-12.37520774,
-32.85087884
],
[
32.4051215,
1.00442831,
33.92984594
],
[
23.06662934,
-4.6387911,
-22.56757415
],
[
-8.93090016,
-1.75882154,
18.85526517
],
[
2.04357917,
5.76021885,
-45.67252937
]
] |
[] | null | null | null | null | null | null | 73.674735
| 37.458976
| null |
CO_1630833151285628684466192
|
1630833151285628684466192804751692524045324199431545307098897531906286278867401645936836321518280489306640109258222783145752559382822899287999581135623150
|
5771271506493433334738304299382711363733289215010705336088335644159199157563694014346681545689103211701657254996574917906878966695370667657669275554948151
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81714299,
6.66821799,
1.259411
],
[
3.67593802,
2.765336,
1.266301
],
[
-0.02149597,
6.68720402,
1.16786599
],
[
-0.00330598,
2.92345401,
1.072288
],
[
5.64777623,
2.85953125,
3.54001482
],
[
5.76022624,
-0.8019278,
3.62431382
],
[
1.85968322,
2.74964023,
3.7445068
],
[
1.87965722,
-1.06173578,
3.6568108
],
[
3.93651601,
4.67829901,
0.77751601
],
[
3.97712698,
0.88940699,
0.74972399
],
[
-0.07521598,
4.83422399,
0.75196601
],
[
-0.15159701,
0.96234402,
0.72183402
],
[
5.83538623,
4.82508124,
3.93642182
],
[
5.81840324,
1.02020124,
4.0971438
],
[
1.92426221,
4.66380124,
4.07037881
],
[
2.05535122,
0.87425421,
4.1498398
],
[
3.82391424,
2.81911724,
3.23233683
],
[
3.83550724,
-1.07325878,
3.27471879
],
[
0.03970322,
-0.76272275,
3.3595058
],
[
5.678627,
6.68071001,
1.52129802
],
[
5.74605699,
2.899471,
1.70539302
],
[
1.90255001,
6.66959099,
1.57479001
],
[
1.76058102,
2.753666,
1.816582
]
] |
[
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_6243"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6273085138847075037730614
|
6273085138847075037730614879995261018616792077064358091128250780288270533483905317494170004409290311302712008751119764423211369603119446289213458232723481
| 2025-04-16T20:53:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,066.369279
|
[
[
-19.07891664,
-11.62629951,
-86.57121726
],
[
118.74702705,
0.15306568,
7.81735011
],
[
38.01086159,
-17.08202404,
12.39634364
],
[
-43.72503061,
100.87723719,
30.79982062
],
[
-69.32421983,
87.72614358,
-28.7298932
],
[
41.64953411,
-41.0020517,
-26.10681491
],
[
70.30292958,
54.12672741,
18.44390167
],
[
6.76876805,
-52.01162474,
-39.6545376
],
[
-60.69661071,
23.46754013,
56.95862506
],
[
-7.56981983,
-38.4251563,
83.49419617
],
[
27.76007587,
10.61711356,
13.27336144
],
[
16.72171998,
-83.21135531,
20.21545677
],
[
-7.34534249,
38.64670896,
1.57716894
],
[
46.20928784,
-53.09540526,
-12.34412282
],
[
-13.62529092,
10.20611415,
21.13049977
],
[
-43.71169567,
22.58710785,
-47.1824285
],
[
-25.24788942,
-9.06751737,
-38.85471687
],
[
28.76976523,
-34.17966388,
25.14153099
],
[
-29.10833855,
-40.10750786,
-22.68308349
],
[
-26.95263622,
-22.63886662,
48.191775
],
[
15.89097569,
-16.36081428,
-0.83308121
],
[
-64.44515356,
70.40052838,
-36.48014139
]
] |
[] | null | null | null | null | null | null | 119.004163
| 70.190851
| null |
CO_6126337822611414250761647
|
612633782261141425076164799114803585744319721987564690982630377734086649908059919445033533431025220383394590234475855217595652657715680031754591239743847
|
12101319171436189728783152476448815991599780666940225819071378495821829540810351007658152016191949474353961431852663959223442825524303283241979970740808957
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.85441898,
6.69930598,
1.41712302
],
[
3.43892599,
2.83351001,
1.356013
],
[
-0.11367997,
6.57487498,
0.97068502
],
[
0.3653,
2.347203,
0.984016
],
[
5.87277621,
2.68750022,
3.52647281
],
[
6.33347824,
0.30436921,
3.22523183
],
[
1.66074522,
2.68303121,
3.86040281
],
[
1.56332824,
-0.8090618,
4.0365148
],
[
4.08264402,
4.73946602,
0.79870701
],
[
4.37441098,
0.88517902,
0.74592698
],
[
0.44139997,
4.33433602,
0.68830201
],
[
6.93556802,
0.93431302,
1.091102
],
[
5.59750122,
4.48520625,
4.1297108
],
[
4.8647172,
1.11400024,
4.0096608
],
[
1.61969223,
4.7687372,
4.31388379
],
[
2.25348322,
0.89367322,
4.33678484
],
[
3.34032222,
3.10592422,
3.21043482
],
[
0.06838224,
2.85092222,
2.8707588
],
[
5.83731498,
6.59332099,
2.09438201
],
[
5.47561402,
2.97735298,
1.713936
],
[
1.96174098,
-0.77769698,
2.07502798
],
[
1.98485602,
1.39172902,
0.31202698
]
] |
[
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_5697"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6274513695684781983663448
|
6274513695684781983663448462314900644862909760013720654128002681320294735067393169996356487567967913778920813537156317944189335375927000315416991553173309
| 2025-04-16T17:20:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.22259
|
[
[
0.00551303,
-0.00551303,
0
],
[
-0.00551303,
0.00551303,
0
],
[
-0.0145385,
-0.04133437,
-21.39195275
],
[
0.0145385,
0.04133437,
21.39195275
],
[
-0.04133437,
-0.0145385,
-21.39195275
],
[
0.04133437,
0.0145385,
21.39195275
]
] |
[] | null | null | null | null | null | null | 21.391998
| 14.263931
| null |
CO_7721881697183636768092498
|
7721881697183636768092498274324674288933957800867937150339156496903259802600652330891522516909177557673618565305559842398926493622051187904240984872172779
|
11873995752814542109546175828733671777285753650262427454361138081487274738179376527083153911270101852968439901008592824816665438370367714843818317687847631
|
[
[
4.05161827,
0,
0
],
[
0.20244571,
4.04655735,
0
],
[
-2.12706796,
-2.02331289,
5.1723837
]
] |
[
[
0.15167061,
3.03507167,
1.29309578
],
[
1.9753249,
-1.0118277,
3.87928763
],
[
0.05065405,
1.01163272,
0.84253901
],
[
2.07634128,
1.01161114,
4.32984446
],
[
-0.05063407,
-1.01161371,
3.42873086
],
[
2.1776294,
3.03485751,
1.74365267
]
] |
[
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_6459"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6274887676395180107409745
|
6274887676395180107409745727440040482966444361566966852209590516691524438337478213734935241564343525395606913456968405249284081220263246730122849333563148
| 2025-04-16T16:55:04
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,944.003267
|
[
[
11.03822282,
6.35882499,
4.58505922
],
[
-11.03822282,
-6.35882499,
-4.58505922
],
[
11.06277293,
-6.35702006,
-4.60052128
],
[
-11.06277293,
6.35702006,
4.60052128
],
[
11.04787089,
6.3880628,
-4.61457678
],
[
-11.04787089,
-6.3880628,
4.61457678
],
[
-11.07230182,
6.39517804,
-4.57313057
],
[
11.07230182,
-6.39517804,
4.57313057
],
[
28.90422757,
13.12687248,
-8.42732516
],
[
-28.90422757,
-13.12687248,
8.42732516
],
[
-28.89643369,
13.13721989,
-8.46590982
],
[
28.89643369,
-13.13721989,
8.46590982
],
[
-28.91924173,
-13.1430268,
-8.44425636
],
[
28.91924173,
13.1430268,
8.44425636
],
[
28.9097689,
-13.14506983,
-8.46744209
],
[
-28.9097689,
13.14506983,
8.46744209
],
[
-31.26577615,
8.46799476,
17.38688218
],
[
31.26577615,
-8.46799476,
-17.38688218
],
[
-31.25186732,
-8.46267765,
-17.40100788
],
[
31.25186732,
8.46267765,
17.40100788
],
[
-31.27076454,
8.46798088,
-17.38875704
],
[
31.27076454,
-8.46798088,
17.38875704
],
[
31.25139166,
8.45553439,
-17.38396457
],
[
-31.25139166,
-8.45553439,
17.38396457
]
] |
[] | null | null | null | null | null | null | 36.768686
| 27.72684
| null |
CO_2096511906078025113614205
|
2096511906078025113614205787760986725212963696453504789293981570244129173231131148236610769962767831080219266167559468344176308633169167375136186094545738
|
12734779189095097636873152456040002833481207316368329498407351635091759473127393643330624782473110546628709286363968620206525425324173390165071128057379089
|
[
[
6.67672084,
0,
0
],
[
0.00002628,
4.73736662,
0
],
[
0,
0,
10.3731443
]
] |
[
[
2.42000585,
2.80735905,
3.84836255
],
[
4.25674138,
1.93000757,
6.52478186
],
[
5.75825118,
1.93000922,
1.33816819
],
[
0.91849606,
2.80735763,
9.03497628
],
[
2.41999271,
0.43867586,
1.33820977
],
[
4.25675452,
4.29869093,
9.0349347
],
[
0.91848292,
0.43867409,
6.52474022
],
[
5.75826432,
4.2986927,
3.84840413
],
[
2.11323361,
1.66810734,
5.29333615
],
[
4.56351363,
3.06925933,
5.07980826
],
[
1.22518449,
1.66812643,
0.10679734
],
[
5.45156286,
3.06924024,
10.26634673
],
[
4.56350054,
0.70057597,
0.10676366
],
[
2.11324669,
4.03679065,
10.26638041
],
[
5.45154972,
0.70055693,
5.29336977
],
[
1.22519746,
4.0368098,
5.07977458
],
[
0.24259682,
2.88153492,
2.80204508
],
[
6.43415041,
1.85583175,
7.57109933
],
[
3.58096472,
1.85578758,
2.38456012
],
[
3.09578252,
2.8815791,
7.98858412
],
[
0.24258369,
0.51285156,
2.38452695
],
[
6.43416355,
4.22451506,
7.98861723
],
[
3.09576944,
0.51289573,
7.57113238
],
[
3.5809778,
4.22447094,
2.80201197
]
] |
[
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_4461"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6274772131120255032986393
|
6274772131120255032986393383225070017150985757179153184750335156739435114914155446618278317784372356353295158313282651867089972373503682454492781309210375
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.493001
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
6.51222645,
-14.44902502,
-15.65854365
],
[
-6.51222645,
14.44902502,
15.65854365
],
[
-6.51806847,
14.46484355,
-15.66640039
],
[
6.51806847,
-14.46484355,
15.66640039
]
] |
[] | null | null | null | null | null | null | 22.296928
| 14.858789
| null |
CO_1196915030499537433977551
|
11969150304995374339775511969390344518645249988041920545436488987435158712868328972271473259679119354572111674727566557961820921906898516672701930543099102
|
12860757358203262955804280771874608811111429935697501746238032338176844029091282101535603640121638869285408914329304214131550181417898392966333364366336
|
[
[
3.19330778,
0,
0
],
[
0.49909539,
4.9784798,
0
],
[
-0.00000332,
-0.00006493,
5.00971612
]
] |
[
[
1.84619998,
2.48920743,
2.50485806
],
[
0,
0,
0
],
[
1.69391958,
0.97021978,
0.97631987
],
[
1.99848043,
4.00819509,
4.03339619
],
[
0.15227903,
1.51896134,
3.48117895
],
[
0.34681325,
3.45945341,
1.52853711
]
] |
[
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_1421"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6274247691650264562356904
|
6274247691650264562356904195824325639776129696646179398433016615031973735832789477699519083340860407800949696490418322486542819902545812167291273414762483
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,070.355777
|
[
[
-93.81260137,
-4.70654364,
-13.7895647
],
[
4.91685337,
57.5321774,
-28.40776808
],
[
88.81058181,
31.20352275,
25.3315794
],
[
-39.22720156,
3.04710488,
-20.00879909
],
[
25.04094492,
17.78353221,
-17.81694671
],
[
-76.61222032,
-65.91288592,
-4.25108953
],
[
-26.53950289,
-58.33093444,
53.986367
],
[
43.58035365,
2.75658932,
-73.71415138
],
[
-45.22008348,
-30.78404373,
-15.11585936
],
[
-29.22783599,
122.63885499,
82.66455013
],
[
-0.75783547,
78.60477542,
2.73604799
],
[
-14.43059666,
38.49590318,
-36.04564821
],
[
-3.78260824,
-16.33333976,
-1.77934192
],
[
12.86101888,
-14.66469376,
-66.48746658
],
[
42.5687331,
6.30857045,
-40.46042375
],
[
-41.58681214,
-14.84775292,
17.1413669
],
[
44.43497621,
0.8211384,
18.97459444
],
[
51.06251636,
3.67031692,
-46.17929463
],
[
-1.6087083,
-66.87567184,
42.29797518
],
[
4.98131034,
36.43505702,
-23.25400504
],
[
33.75751923,
-82.10873363,
75.63183871
],
[
20.79120562,
-44.73296402,
68.54605283
]
] |
[] | null | null | null | null | null | null | 150.758028
| 71.885073
| null |
CO_2685072572783190428209096
|
2685072572783190428209096926353778508962803711485532708493164750814422045639988083328402140061638556191888180184335050733796207874159454222764132427573799
|
8867934262156701668100911691119114010749852083378985609147572864170391387241905512517562404885099049522596197504552439584612322326466935168596104793004088
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.55194302,
7.04610198,
2.33328098
],
[
4.38681098,
2.13833198,
2.36367502
],
[
1.41219702,
7.16266602,
2.48812899
],
[
1.53260903,
2.42085399,
2.22181
],
[
3.05509902,
4.68211501,
4.55350298
],
[
3.096132,
0.33188801,
0.156969
],
[
0.00827099,
4.68941501,
4.43213099
],
[
0.02150402,
9.08553501,
0.06864302
],
[
4.57566497,
5.68960499,
0.95165601
],
[
4.65155899,
0.50377298,
1.03399398
],
[
1.36241297,
0.66939499,
1.01788699
],
[
4.40030003,
8.29815599,
3.88675001
],
[
4.36923399,
3.696578,
3.49495501
],
[
1.53280498,
8.235631,
3.99238501
],
[
1.35410198,
3.620727,
3.741477
],
[
3.02173302,
5.99851798,
3.13919602
],
[
2.67138402,
1.31550602,
3.19678898
],
[
5.74001003,
6.26536,
3.50238598
],
[
2.84328302,
8.150465,
1.46847698
],
[
3.02592299,
2.64512101,
1.10629198
],
[
5.91986197,
7.89512401,
1.36917798
],
[
5.65642198,
3.31759199,
1.06274598
]
] |
[
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_546"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6276506741307185547578156
|
6276506741307185547578156392601219772391402265475967224342932102769426260424887737727834447425358691603638492314766001644203185351153280655132252917349936
| 2025-04-16T20:10:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.205344
|
[
[
-0.03013307,
0.00891336,
74.44268617
],
[
0.03013307,
-0.00891336,
-74.44268617
],
[
-0.00465968,
0.00283352,
-16.75353935
],
[
0.00465968,
-0.00283352,
16.75353935
],
[
-0.06924971,
-0.0101727,
-49.32115065
],
[
0.06924971,
0.0101727,
49.32115065
]
] |
[] | null | null | null | null | null | null | 74.442693
| 46.839144
| null |
CO_7669779447490447413195907
|
7669779447490447413195907412937475378919639568894770368230200010114116543015633912135829902096223661702307832726913128879829088658197710227377019723248966
|
8598605854417796739332570149013073584290820219519543817278342844213095415135712399640682477557768410571375396324032210832503013464570576896537847089639137
|
[
[
4.58089214,
0,
0
],
[
-0.00000853,
3.74800245,
0
],
[
-2.29047663,
-1.87404405,
5.36844515
]
] |
[
[
-0.00019882,
2.81114152,
1.34211143
],
[
2.29060579,
-0.93718336,
4.02633389
],
[
0.00004725,
0.93699272,
0.87447591
],
[
2.2903596,
0.93696532,
4.49396947
],
[
-0.00002216,
-0.9369842,
3.55869837
],
[
2.2904289,
2.81094224,
1.80974695
]
] |
[
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_6970"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6276804954047631649639857
|
6276804954047631649639857514221230126599897937398017114586799278848663530355918867231886895947849287505163040207687961462060169073527994481294374681307980
| 2025-04-16T20:52:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.359059
|
[
[
0.04244677,
-0.04936608,
-0.02459202
],
[
-0.04244677,
0.04936608,
0.02459202
],
[
0.00845866,
0.03934032,
27.24571945
],
[
-0.00845866,
-0.03934032,
-27.24571945
],
[
0.03929841,
0.00945895,
27.2628814
],
[
-0.03929841,
-0.00945895,
-27.2628814
]
] |
[] | null | null | null | null | null | null | 27.262911
| 18.192752
| null |
CO_8777622427625109816308252
|
8777622427625109816308252603524601298825732748736828272641358443835201869723316920858665274876162813145130342361495119114358940810839941760540796413027821
|
5918924186506176968419513005903404022236420756077721792006516043780577758514312661447869024216671973412371439087084947961033013053805739679434063904088774
|
[
[
3.56592985,
0,
0
],
[
0.53188972,
3.52603872,
0
],
[
-2.04894192,
-1.76304701,
4.56384656
]
] |
[
[
0.39878762,
2.64466381,
1.14096139
],
[
1.65009041,
-0.88167178,
3.42288467
],
[
0.13300994,
0.8815044,
0.74341319
],
[
1.91586793,
0.88148749,
3.82043287
],
[
-0.13298812,
-0.88148563,
3.02533647
],
[
2.18186594,
2.64447753,
1.53850959
]
] |
[
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_6525"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6284075994687133826361141
|
6284075994687133826361141722654439074096178804616067904818830839839604405306255703992197399654028377166418829679124428830715621462646403898682601829240025
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.2931
|
[
[
46.48667118,
16.52333918,
1.63732325
],
[
-18.82376064,
-8.35231045,
-3.60327813
],
[
-43.61965887,
8.72279428,
-8.09721023
],
[
18.27056078,
-15.1510298,
-6.83623352
],
[
14.3424568,
-7.51475868,
20.82576054
],
[
-12.76327313,
2.77640275,
20.76519344
],
[
2.21834756,
16.47458862,
-12.6974447
],
[
-11.89865964,
-17.00155916,
6.07057614
],
[
-51.01700531,
17.65315539,
38.75987485
],
[
-10.92244763,
-6.51953081,
-16.31419084
],
[
8.98125265,
21.72239639,
-9.19509551
],
[
-10.34690831,
29.59830568,
33.46807416
],
[
22.67111973,
-16.5166577,
-30.08318645
],
[
-5.55108465,
-32.36717359,
-32.50747795
],
[
21.00252299,
-49.96850707,
-29.22149737
],
[
19.91844831,
16.21333156,
-3.449324
],
[
39.51939634,
5.58803227,
-7.25293508
],
[
-15.09800461,
-8.48453411,
27.31205863
],
[
-22.93605686,
-17.89044303,
30.12751516
],
[
-14.25056014,
-23.22343114,
26.90473248
],
[
-1.16295804,
31.36789449,
-31.41041827
],
[
12.04289604,
34.87880031,
-9.1144347
],
[
12.93671905,
1.4708946,
-6.08838871
]
] |
[] | null | null | null | null | null | null | 66.458232
| 35.503332
| null |
CO_2256337885708250182359723
|
2256337885708250182359723224066691626786935421503514287443660365615662573969578073987046980809449369725704129926663744950466008391797374393894069641122423
|
7394125097062452334133405072848971637133692152268135229402250352452957253870894772743107519434133168871132412075748373840142288053197167382693880647251732
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50900399,
6.87134198,
2.25659198
],
[
4.43972098,
2.25284599,
2.40164301
],
[
1.60454602,
7.07809498,
2.26535701
],
[
1.37236701,
2.40425799,
2.28923502
],
[
2.90467599,
4.47011798,
0.09194502
],
[
2.97858898,
9.28331898,
4.46830798
],
[
0.00569802,
4.67848798,
0.01015698
],
[
0.02907501,
0.10433502,
0.08865799
],
[
4.54679798,
5.63245999,
0.73579599
],
[
4.48685501,
0.96570001,
1.00184303
],
[
1.54002402,
5.461789,
1.006579
],
[
1.49080799,
0.87055902,
0.881164
],
[
4.39715798,
8.40804002,
3.78427399
],
[
4.42528799,
3.83484201,
3.83432501
],
[
1.391267,
8.52924701,
3.72000198
],
[
1.43765399,
3.64203401,
3.83411402
],
[
2.78415402,
1.43483702,
3.283079
],
[
0.13835598,
6.03557198,
3.11988698
],
[
0.04681901,
1.45978799,
3.19487399
],
[
3.02975503,
7.90419998,
1.34335302
],
[
2.97009997,
3.18896298,
1.55365398
],
[
5.88607898,
7.77732201,
1.36289199
],
[
5.796292,
3.301153,
1.50470302
]
] |
[
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_1057"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6279090268400906749679154
|
6279090268400906749679154230279932387256766743593260513767497498369765808687478728320863039951060076947819256752607421066489726289678818917332720893146670
| 2025-04-16T18:36:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.97419
|
[
[
-12.71082155,
-21.11847995,
-20.27356125
],
[
-8.21269862,
30.45577591,
27.39371292
],
[
13.24792995,
-16.04985535,
-10.91347113
],
[
25.4489568,
32.49573107,
-27.96918204
],
[
-27.42409797,
-19.78134129,
31.04875691
],
[
33.73112228,
52.10776828,
-9.84271071
],
[
14.58701369,
29.98081613,
26.36008189
],
[
-15.60924043,
-22.24793969,
-4.91291425
],
[
9.07546527,
6.12418202,
31.81668127
],
[
-3.2246717,
20.18692564,
-33.00840827
],
[
5.97111634,
47.52811705,
28.4730999
],
[
-15.06924979,
13.85989906,
2.32484558
],
[
0.4476322,
-60.91297225,
2.62642965
],
[
4.43188171,
-10.5452053,
-31.71470959
],
[
8.66562724,
27.85983635,
24.37432039
],
[
-9.85759915,
-18.70115675,
6.53373325
],
[
64.84858304,
-19.70664848,
-25.26277758
],
[
-6.38704809,
-20.8057512,
2.9103127
],
[
-36.20016916,
-6.28394333,
-14.8863237
],
[
-48.89214274,
5.14687856,
18.38839996
],
[
-17.62745097,
-18.16227851,
-0.77374515
],
[
41.75011338,
1.87998405,
-7.1772349
],
[
-20.99026535,
-33.31032785,
-15.51532876
]
] |
[] | null | null | null | null | null | null | 72.331865
| 40.262071
| null |
CO_8928080169250251845458438
|
8928080169250251845458438648332770671268537914385141688687370703894735720640701112800712751092773103179323161866237048781548214131066542815390787110370904
|
6118770892570115043313479294763323978301764865779948098994895494570473009206825017312492100988894490558347169041807044883535977755569235469210449482297517
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.87633501,
6.55557499,
1.26984299
],
[
3.79234802,
2.77852098,
1.12649099
],
[
0.06947901,
6.71061403,
1.28600999
],
[
-0.04541801,
2.85369199,
1.16307598
],
[
5.55167325,
2.96657825,
3.61305282
],
[
5.68744023,
-0.97450377,
3.67130783
],
[
1.84631721,
2.76351225,
3.53521482
],
[
1.88985823,
-1.05037779,
3.65971181
],
[
3.68196498,
4.73842799,
0.63605999
],
[
3.91822198,
0.84061298,
1.00594902
],
[
0.09897297,
4.69251202,
0.62943999
],
[
0.17743202,
0.932119,
0.829578
],
[
5.8273892,
4.87914924,
4.06932982
],
[
5.55503321,
0.9693462,
4.08254179
],
[
1.58294124,
4.68851721,
3.93665281
],
[
2.07454125,
0.91955025,
4.06807181
],
[
3.64316221,
3.1265072,
3.3032878
],
[
3.86712722,
-0.90644475,
3.18559482
],
[
0.10662721,
-0.6811378,
3.3560618
],
[
5.87566901,
6.45531802,
1.59702302
],
[
5.771259,
3.092881,
1.69628201
],
[
1.86626698,
6.49467801,
1.74513799
],
[
1.90375701,
3.04895897,
1.618802
]
] |
[
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_6338"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6285015280632170528511108
|
6285015280632170528511108618264885579183699440226401579718259449535312958280634319819461950417517594087695338490594003859075034593199300104498598727323698
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.833905
|
[
[
-28.03976102,
-28.80972814,
19.20551543
],
[
-50.62724656,
29.95448884,
-8.48051825
],
[
20.14070084,
29.16851408,
10.19925769
],
[
70.6199893,
-43.46099608,
11.06363336
],
[
42.84942589,
-41.74823852,
-14.33279485
],
[
8.99849869,
32.38878515,
24.38816636
],
[
-48.58049808,
-37.49670816,
-43.14594428
],
[
-3.62337156,
33.17201047,
-37.67640209
],
[
34.08929242,
51.93977933,
28.38330178
],
[
17.43995635,
-8.36547749,
9.54851508
],
[
-23.60054721,
12.01825477,
11.36269166
],
[
-12.08533573,
-10.37977014,
-24.24756104
],
[
-15.66097145,
23.86132154,
-3.10236903
],
[
-38.90572026,
-23.45447105,
11.41553481
],
[
16.58532645,
30.31075609,
16.9535433
],
[
23.05339916,
-19.12358821,
-19.85077985
],
[
42.07447746,
-7.43794611,
53.86125149
],
[
27.66745838,
2.8338917,
5.61275735
],
[
-12.61362166,
11.47660587,
4.50921919
],
[
-30.8476615,
-4.6097073,
3.83974018
],
[
2.11284984,
0.37992183,
-26.02511164
],
[
-37.92002808,
0.82491643,
-22.02823387
],
[
2.9864888,
-2.06721988,
2.10102622
],
[
-6.11312087,
-31.37540157,
-13.55445316
]
] |
[] | null | null | null | null | null | null | 83.65671
| 41.903411
| null |
CO_2640117529830922460452633
|
2640117529830922460452633962649069449312013096538180572131451641500279626391214123404557149190576446602882404528640757450110969049973343706112730341190700
|
11909854724605869076090100591676591592593015569636274114062183998467975949009788252809244492679729267578074213992576815708569067306950258099887193311403189
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79346199,
6.594189,
1.20441901
],
[
3.82820602,
2.78360399,
1.16321801
],
[
0.04928101,
6.66969301,
1.23824402
],
[
-0.07658999,
2.99336901,
1.18398001
],
[
5.68085722,
2.9458962,
3.62296283
],
[
5.68471021,
-0.96851777,
3.64485579
],
[
1.96727024,
2.85302924,
3.65064182
],
[
1.86344921,
-1.06376978,
3.74550779
],
[
3.62884903,
4.63617602,
0.70293398
],
[
3.651582,
0.87934998,
0.80800598
],
[
0.07492398,
4.798951,
0.70192298
],
[
0.03400001,
0.98184298,
0.84476602
],
[
5.8635872,
4.75715023,
4.05862483
],
[
5.95498924,
1.00848521,
3.98078979
],
[
1.77513921,
4.6578172,
4.07948679
],
[
1.7778912,
0.89694925,
4.10194481
],
[
3.7732942,
2.84571623,
3.08839279
],
[
3.72448622,
-1.05430476,
3.2577938
],
[
0.02265625,
2.82396821,
3.11880481
],
[
0.06671221,
-1.00264579,
3.17901079
],
[
5.661293,
6.59786398,
1.72548699
],
[
5.74221199,
2.96771402,
1.63390498
],
[
1.90338902,
6.61969598,
1.61746
],
[
1.92511598,
3.11498098,
1.68852899
]
] |
[
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_5241"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1175489948513712015981335
|
11754899485137120159813358993351207812176003179218511528028864500688374697820471603676592370293941166057914390398585711270683926889302387998762409452025333
| 2025-04-16T16:25:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.641538
|
[
[
14.93375178,
-9.95908075,
31.8242093
],
[
-14.93375178,
9.95908075,
-31.8242093
],
[
14.90315666,
9.96014417,
-31.85654622
],
[
-14.90315666,
-9.96014417,
31.85654622
],
[
14.94041912,
-10.26973899,
-31.88423081
],
[
-14.94041912,
10.26973899,
31.88423081
],
[
-14.92457964,
-10.2660377,
-31.86134576
],
[
14.92457964,
10.2660377,
31.86134576
],
[
23.53932948,
32.63719,
-33.1887667
],
[
-23.53932948,
-32.63719,
33.1887667
],
[
-23.55358798,
32.66045955,
-33.22734428
],
[
23.55358798,
-32.66045955,
33.22734428
],
[
-23.54264573,
-32.6422203,
-33.19556002
],
[
23.54264573,
32.6422203,
33.19556002
],
[
23.55714206,
-32.65875257,
-33.22530152
],
[
-23.55714206,
32.65875257,
33.22530152
],
[
-47.63831636,
13.56550724,
9.17262326
],
[
47.63831636,
-13.56550724,
-9.17262326
],
[
-47.61047095,
-13.55914766,
-9.19553633
],
[
47.61047095,
13.55914766,
9.19553633
],
[
-47.65349841,
13.56509444,
-9.19159041
],
[
47.65349841,
-13.56509444,
9.19159041
],
[
47.61939111,
13.552627,
-9.17632428
],
[
-47.61939111,
-13.552627,
9.17632428
]
] |
[] | null | null | null | null | null | null | 52.206643
| 46.386141
| null |
CO_8570161240065882437884429
|
8570161240065882437884429303724430560160644351304069635090572877097072983819470124690901102596648287287860682422817945510845400742578183570914950326194970
|
11580688593905053700515174661292022459158467860406879957944445849585308267314898891561946551987676144233470560445649131164873886679908996839966048900305020
|
[
[
7.20464761,
0,
0
],
[
0.00002835,
5.1119491,
0
],
[
0,
0,
11.1933464
]
] |
[
[
2.61135515,
3.02933628,
4.15265168
],
[
4.59332093,
2.08261281,
7.04069485
],
[
6.21355476,
2.0826146,
1.44397684
],
[
0.99112133,
3.02933474,
9.74936975
],
[
2.61134098,
0.47336186,
1.44402171
],
[
4.59333511,
4.63858742,
9.74932488
],
[
0.99110715,
0.47335995,
7.04064992
],
[
6.21356894,
4.63858933,
4.15269655
],
[
2.2803265,
1.8000042,
5.71187901
],
[
4.92434959,
3.31194496,
5.48146752
],
[
1.32205955,
1.8000248,
0.11524178
],
[
5.88261666,
3.31192435,
11.07810438
],
[
4.92433547,
0.75597035,
0.11520544
],
[
2.28034062,
4.35597875,
11.07814072
],
[
5.88260249,
0.75594981,
5.71191529
],
[
1.32207354,
4.35599941,
5.48143118
],
[
0.2617789,
3.10937722,
3.02360213
],
[
6.94289719,
2.00257194,
8.16974439
],
[
3.86411076,
2.00252427,
2.57310673
],
[
3.34056532,
3.10942489,
8.62023961
],
[
0.26176472,
0.55340261,
2.57307095
],
[
6.94291136,
4.55854649,
8.62027534
],
[
3.34055121,
0.55345028,
8.16978006
],
[
3.86412488,
4.55849888,
3.02356641
]
] |
[
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_4479"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1175700314292689390757551
|
11757003142926893907575519235066589319586979053317818276680677416184619892831901230195703708603060611440983890113225810566436323275622650619280157989266852
| 2025-04-16T16:05:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.390181
|
[
[
-28.17700111,
33.67110076,
33.59789805
],
[
4.41956121,
-3.8720771,
-1.63947812
],
[
37.02077585,
18.27883032,
-20.11229569
],
[
5.68637966,
-42.38804596,
17.56864689
],
[
29.7656089,
6.29725025,
-10.80152295
],
[
-25.16347861,
-5.29940573,
16.12874606
],
[
-18.0969818,
-18.05355542,
-25.80918385
],
[
14.0702575,
15.59821437,
-71.92814213
],
[
19.26900695,
-12.61035439,
45.35034139
],
[
9.51452697,
13.08589486,
75.65657059
],
[
-3.61266715,
-15.07733048,
-16.44139101
],
[
11.76698156,
-17.54715398,
-36.96270621
],
[
6.52796117,
20.8932192,
40.923238
],
[
-14.02525013,
22.48528311,
33.9101234
],
[
1.62287591,
9.25065327,
-4.8054856
],
[
23.50546029,
2.71901203,
-43.63791934
],
[
-23.2265795,
-34.19124994,
2.75512698
],
[
-27.88634541,
2.12370119,
-21.81816904
],
[
49.3009032,
30.96988035,
-26.08218072
],
[
7.00613951,
1.4138326,
25.56402559
],
[
-39.67997617,
-3.70003747,
5.07927296
],
[
-44.87890059,
0.09388364,
-1.9537533
],
[
41.25538889,
-4.18262323,
5.73167383
],
[
-35.98464029,
-19.9589081,
-20.27343526
]
] |
[] | null | null | null | null | null | null | 77.367199
| 42.106353
| null |
CO_4718027039863738131729821
|
4718027039863738131729821243392862976314320698470648474595790453218761694910955106470874930150282431420287754356041136805260497358977595687411114862700065
|
7854914695492550094137907501332272448450160014863100739090554331673845139052403005179549033574225317653931460826626307733984635517533665528139420328633604
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82230803,
6.51099,
1.19938601
],
[
3.79144202,
2.85340401,
1.23105202
],
[
-0.01429498,
6.71356599,
1.23757699
],
[
-0.044092,
2.94774001,
1.20201898
],
[
5.70003121,
2.87605121,
3.68864881
],
[
5.76870921,
-0.94522476,
3.6133408
],
[
1.93421021,
2.85425323,
3.64535481
],
[
1.89884022,
-1.02386379,
3.74252784
],
[
3.596082,
4.76302198,
0.681661
],
[
3.67924998,
0.85319603,
0.66329601
],
[
0.04852899,
4.80670598,
0.790917
],
[
-0.04399701,
1.01549998,
0.86904801
],
[
5.78355221,
4.72181225,
3.81487282
],
[
5.74458423,
0.8841902,
3.91584481
],
[
1.8213022,
4.68167225,
4.0405458
],
[
1.77739621,
0.92315924,
4.22303882
],
[
3.8668892,
3.06285422,
3.24500581
],
[
3.84513721,
-1.04359479,
3.26695582
],
[
-0.08554378,
2.58897922,
3.22482384
],
[
0.00516821,
-0.99789579,
3.12082781
],
[
5.72789203,
6.64899599,
1.53893698
],
[
5.77299798,
2.95627898,
1.53638899
],
[
1.84105501,
6.705529,
1.59519402
],
[
2.00083998,
3.02087199,
1.74313198
]
] |
[
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_5061"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1175288593277208163725830
|
11752885932772081637258301270443466769921136967932866548059883594184848058632858851915623360480451040063056427844400041514602467023670210843040533197039642
| 2025-04-16T17:42:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.441091
|
[
[
44.52361295,
3.02679458,
-14.62030927
],
[
-6.18390285,
-2.27915277,
-10.40376759
],
[
-48.25574951,
23.26426863,
12.22434564
],
[
2.45711142,
-23.78560015,
-36.69443895
],
[
-19.5062037,
-30.1225616,
0.09920101
],
[
-1.46793509,
28.41109821,
-19.21636679
],
[
18.85135408,
-0.72868881,
22.14082588
],
[
-6.92992858,
-8.19105196,
32.57701447
],
[
7.49286032,
-29.58981926,
29.44320404
],
[
11.84929356,
12.7275288,
4.95559204
],
[
-16.53155267,
-32.08673958,
22.93535018
],
[
-2.73165444,
13.93413689,
22.78757358
],
[
-5.65611353,
15.40235906,
-12.06422759
],
[
-9.930256,
24.35554943,
20.57822346
],
[
0.72831792,
12.31044954,
-29.5714328
],
[
13.28772497,
-29.14818962,
-39.48229497
],
[
6.59152996,
-0.10948556,
4.29914729
],
[
2.26543279,
11.30903679,
14.23856128
],
[
8.89190951,
5.83684285,
-16.56287542
],
[
17.52126071,
-0.47623327,
14.1176298
],
[
-18.70514485,
-7.44013581,
-13.78624845
],
[
-2.97629514,
-4.10477527,
-33.8795212
],
[
6.47530686,
16.18046293,
2.50767371
],
[
-2.0609931,
1.30392009,
23.37714037
]
] |
[] | null | null | null | null | null | null | 54.947959
| 30.272048
| null |
CO_1048647719193302733304051
|
1048647719193302733304051825497599339248163436238511179794276183559863102959715085720515450458445023734828798670138463264229298419563920113249675759487997
|
8154008387950822853462300030145153410023366578796199225861705151495591307591787252557018347026098082743717617207044346128868927373689728164831845094487896
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.706984,
6.69091202,
1.28417602
],
[
3.807158,
2.96507602,
1.25088501
],
[
0.08467699,
6.59456101,
1.17449398
],
[
0.01633702,
2.87522802,
1.209361
],
[
5.74754122,
2.81655623,
3.6195318
],
[
5.73722624,
-1.06808776,
3.62387682
],
[
1.84813525,
2.92878721,
3.59662181
],
[
1.8681582,
-0.91412576,
3.66296281
],
[
3.76429999,
4.85252601,
0.70122902
],
[
3.65007898,
0.94704498,
0.81496599
],
[
0.10907999,
4.74303898,
0.702724
],
[
0.09432902,
0.871217,
0.70861602
],
[
5.8481012,
4.66002324,
4.0446238
],
[
5.68643824,
0.85509625,
3.9917998
],
[
1.77295525,
4.77139123,
4.14230183
],
[
1.85110023,
1.02749622,
4.2005698
],
[
3.74103222,
2.87965321,
3.20554379
],
[
3.76199722,
-1.1100258,
3.21434279
],
[
-0.00490378,
2.68949823,
3.21323681
],
[
0.00650623,
-0.93600279,
3.16399983
],
[
5.75884498,
6.66223299,
1.662787
],
[
5.71526898,
2.983225,
1.71318198
],
[
1.88071198,
6.45408599,
1.67886399
],
[
1.86777,
2.93562699,
1.52457299
]
] |
[
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_5011"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1175938758633666878701478
|
11759387586336668787014784453186996982522755968766119157318033417740339887492913184725168669635241574411282003581385018038074262956730078351260416470646165
| 2025-04-16T16:51:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.597745
|
[
[
35.51208001,
21.23130299,
-4.07059804
],
[
-1.69600161,
-5.36310023,
-6.45361122
],
[
5.00275427,
14.22163716,
-21.57295473
],
[
2.17154915,
-3.87240609,
26.37960171
],
[
3.41539167,
28.03918741,
-40.91757123
],
[
14.21594209,
-21.88061836,
3.22899558
],
[
56.20932499,
22.64636663,
-34.63546793
],
[
17.64655799,
-16.16397256,
13.22510096
],
[
3.41561562,
10.73693291,
28.13283322
],
[
-25.89057229,
-0.04680549,
-40.86807916
],
[
22.5970215,
-31.96461161,
9.05215355
],
[
12.82000642,
28.62258347,
-3.88611192
],
[
7.4726828,
9.44724329,
-27.77059824
],
[
-53.67657652,
-6.3342678,
2.15583539
],
[
-6.59693822,
-23.02240539,
36.10974164
],
[
-22.07375199,
-9.66258331,
24.16052651
],
[
-33.71880151,
-10.65243122,
36.01140813
],
[
-5.63379529,
-14.12236621,
10.13858555
],
[
-25.73376341,
-19.8283846,
-72.34552207
],
[
-7.46417516,
17.51776949,
4.80424721
],
[
-4.88092019,
15.6612373,
19.30372296
],
[
6.88637621,
-5.21029334,
39.81775503
]
] |
[] | null | null | null | null | null | null | 79.304893
| 37.381929
| null |
CO_6285160689544478991819780
|
6285160689544478991819780174675134571439628089770843873850040426230649388549755022601675903151977033561181720515636067628891300348549452882722709364398593
|
11120130183010233749458542598280084393874975536276732408273074874050878939076647238606225159139126106012359783596235609471674878185472710269838986638757514
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.74043302,
3.376849,
3.20138298
],
[
3.624201,
2.29186201,
6.001014
],
[
4.39428,
2.10037102,
1.21894799
],
[
0.780027,
3.29905402,
8.15281402
],
[
1.77053199,
0.45484002,
1.32088299
],
[
3.21771302,
5.08517202,
8.03145499
],
[
0.53374199,
0.31974101,
6.00164298
],
[
4.34542001,
4.94928999,
3.45093302
],
[
3.338626,
3.38329401,
4.46416701
],
[
0.99449799,
2.07584599,
0.37717902
],
[
4.35386398,
3.90169901,
9.04105698
],
[
3.42618298,
0.87864501,
0.092837
],
[
1.49984602,
4.84262601,
9.12466402
],
[
4.66902502,
1.01113199,
4.63324898
],
[
0.964297,
4.74005198,
4.28603102
],
[
0.12262598,
3.48584999,
2.31395098
],
[
0.38578001,
2.33725701,
6.434885
],
[
2.76548899,
1.97166702,
2.296414
],
[
2.66585401,
3.292715,
7.589964
],
[
0.04940002,
0.55318401,
2.08325801
],
[
2.484141,
0.55911,
6.36186701
],
[
2.77237401,
4.65378799,
2.17398201
]
] |
[
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_2320"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1176121501407647300894814
|
117612150140764730089481486222177878043706337769797518392048760197137764597958298822198336664533958563298831620641848051654633353786511147461748625858171
| 2025-04-16T16:07:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.651654
|
[
[
-0.25351896,
6.37323042,
9.23164421
],
[
-17.8888898,
51.78489457,
1.55612393
],
[
0.01597961,
-3.81158701,
-8.52896078
],
[
14.31718613,
19.61403099,
-8.6687405
],
[
26.87750259,
-26.09205246,
13.25361087
],
[
29.65268818,
-19.07001035,
-15.19388937
],
[
-42.38589109,
-4.73713849,
1.44770859
],
[
-28.45852657,
-19.07293476,
-7.65031955
],
[
15.47925572,
12.58989714,
6.66797899
],
[
14.59935514,
0.57045977,
-11.31887371
],
[
-6.16890965,
-4.44118664,
5.59695271
],
[
4.25618268,
-19.69590924,
-28.14890372
],
[
0.81079781,
10.02411161,
6.25551016
],
[
3.93471526,
28.02303282,
15.18207963
],
[
-11.76397307,
-30.31334471,
-24.35345742
],
[
10.02891823,
-9.28486533,
4.3668786
],
[
8.77442707,
6.53560131,
22.624748
],
[
-36.41474672,
-14.06755704,
27.49332673
],
[
4.30310709,
17.45051383,
-25.78993016
],
[
30.07649789,
3.65179086,
-8.38395484
],
[
2.05070148,
28.42917691,
-6.62231393
],
[
-2.22453244,
-33.80844561,
9.06651001
],
[
-6.36630404,
-2.28442089,
25.55043867
],
[
-13.25201574,
1.63269867,
-3.63418101
]
] |
[] | null | null | null | null | null | null | 54.809755
| 28.329977
| null |
CO_9557165106882252108771516
|
9557165106882252108771516690094150141709514186653851154215364074610381676645581360965505654420856261628664925364247388898876223841641198260851886540152713
|
3264047128276777419875229261254813243402281850480206190429932819908307230232780316007078785374700005179436377677553330615008184932860140788770241905486277
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46030698,
6.86479802,
2.17764498
],
[
4.44001002,
2.29928399,
2.28165101
],
[
1.48354398,
6.99587702,
2.359156
],
[
1.43504202,
2.272616,
2.39217502
],
[
2.91796199,
4.70764601,
4.601668
],
[
2.97402102,
0.08927802,
0.04775401
],
[
0.061232,
4.59308099,
4.59005002
],
[
0.00983201,
0.03916499,
0.02465998
],
[
4.40268101,
5.53300202,
0.86090598
],
[
4.416044,
0.84926001,
1.04752801
],
[
1.49849598,
5.61507302,
0.83161798
],
[
1.47041699,
0.91105902,
1.12159298
],
[
4.41902502,
8.42213402,
3.80507902
],
[
4.49681698,
3.67971301,
3.72153199
],
[
1.52751501,
8.573572,
3.80699602
],
[
1.45676898,
3.76729201,
3.720366
],
[
2.909787,
5.96364001,
3.07851601
],
[
3.09562098,
1.48372998,
3.25097101
],
[
5.900585,
6.06520299,
3.29775002
],
[
5.845846,
1.44224301,
3.36484202
],
[
2.941372,
7.78868498,
1.44319098
],
[
2.98685002,
3.35791101,
1.41345
],
[
0.02437602,
7.80364398,
1.323825
],
[
0.12669599,
3.20948701,
1.440128
]
] |
[
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_38"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1176017930912358323299443
|
11760179309123583232994435080213972630298011753502749013869969388012978453626397127915607905521428619474626596658065069262785789519321091206965912455656200
| 2025-04-16T16:08:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,913.923032
|
[
[
1.03662537,
-64.42027473,
13.3865902
],
[
-1.03662537,
64.42027473,
-13.3865902
],
[
-17.79865821,
-34.86835467,
11.41983067
],
[
17.79865821,
34.86835467,
-11.41983067
],
[
1.03662537,
-64.42027473,
-13.3865902
],
[
-1.03662537,
64.42027473,
13.3865902
],
[
17.79865821,
34.86835467,
11.41983067
],
[
-17.79865821,
-34.86835467,
-11.41983067
],
[
49.27198756,
56.37832157,
-24.31627197
],
[
-49.27198756,
-56.37832157,
24.31627197
],
[
1.56501634,
-28.81669671,
47.0831434
],
[
-1.56501634,
28.81669671,
-47.0831434
],
[
-49.27198756,
-56.37832157,
-24.31627197
],
[
49.27198756,
56.37832157,
24.31627197
],
[
-1.56501634,
28.81669671,
47.0831434
],
[
1.56501634,
-28.81669671,
-47.0831434
],
[
17.96249116,
81.0406108,
75.94582708
],
[
-17.96249116,
-81.0406108,
-75.94582708
],
[
18.06325247,
57.41856388,
47.02144975
],
[
-18.06325247,
-57.41856388,
-47.02144975
],
[
17.96249116,
81.0406108,
-75.94582708
],
[
-17.96249116,
-81.0406108,
75.94582708
],
[
-18.06325247,
-57.41856388,
47.02144975
],
[
18.06325247,
57.41856388,
-47.02144975
]
] |
[] | null | null | null | null | null | null | 112.507779
| 71.570409
| null |
CO_1124043353814534564346674
|
11240433538145345643466743366867838938299028864107391336944598174916708676609919452646487326944950915594689487322517079644291792244462279744158167758658898
|
5735808857161823115109667134391778415507368598802861145532311964771903791561002474113669323498598989394958998426587365495581242953031950628873266790368058
|
[
[
6.44576012,
0,
0
],
[
2.93838189,
6.1990946,
0
],
[
0,
0,
11.85527615
]
] |
[
[
4.07756034,
3.67357769,
4.39822287
],
[
5.30658145,
2.52551683,
7.45705335
],
[
6.7561521,
2.52551893,
1.52936789
],
[
2.62798981,
3.67357583,
10.32590852
],
[
2.60836955,
0.57403048,
1.5294154
],
[
6.77577228,
5.62506422,
10.32586101
],
[
1.15879886,
0.5740282,
7.45700583
],
[
8.22534304,
5.62506649,
4.39827045
],
[
3.07477792,
2.18280656,
6.04965668
],
[
6.30936387,
4.01628795,
5.8056196
],
[
2.21746002,
2.1828316,
0.12205673
],
[
7.16668187,
4.01626302,
11.73321923
],
[
4.84017305,
0.91674062,
0.12201822
],
[
4.54396876,
5.28235396,
11.73325768
],
[
5.69749103,
0.91671563,
6.04969513
],
[
3.68665071,
5.28237896,
5.80558109
],
[
2.02147976,
3.77064078,
3.20240586
],
[
7.36266197,
2.42845375,
8.65287042
],
[
4.60814618,
2.42839606,
2.72526996
],
[
4.77599561,
3.77069846,
9.13000607
],
[
0.55228893,
0.67109339,
2.72523209
],
[
8.8318528,
5.52800114,
9.13004394
],
[
3.30680477,
0.67115107,
8.65290816
],
[
6.07733702,
5.52794345,
3.20236799
]
] |
[
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_3469"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1176649102312203205311726
|
11766491023122032053117263147453584559146723259166642646466660415194332170638836547703009406933767192667387503833546675878191260529150247606149811031012124
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.507496
|
[
[
4.99885733,
-21.32396238,
-27.07741566
],
[
-17.50316813,
-7.43150245,
-32.22039048
],
[
2.5617275,
-12.65726464,
24.53001686
],
[
-8.46726032,
-75.37561902,
-21.955423
],
[
-8.347546,
23.06730092,
-4.66644059
],
[
9.24769403,
0.91493115,
-17.46006366
],
[
4.68661103,
26.34122685,
-2.36921647
],
[
-18.63614684,
-4.10050036,
-69.42723371
],
[
3.13262102,
-20.97900119,
13.97235093
],
[
-23.27785555,
48.09615609,
-14.60483334
],
[
-18.53688297,
10.88504503,
18.02289064
],
[
12.67620377,
-14.85988457,
-31.93899808
],
[
23.22024768,
37.64933329,
27.97243543
],
[
-17.87510723,
65.48375202,
60.89348046
],
[
62.07676268,
40.22999964,
101.0523343
],
[
-11.83062029,
-63.81022267,
-98.05977301
],
[
-12.21695067,
-12.89194951,
12.1752944
],
[
-9.46360767,
-57.11270518,
-2.6379036
],
[
-6.06243258,
-31.07282429,
17.88604948
],
[
23.99616185,
-23.11089519,
47.07545455
],
[
0.75844419,
55.16049803,
18.08850926
],
[
4.86223984,
36.8981023,
-19.25112444
]
] |
[] | null | null | null | null | null | null | 125.233987
| 51.302085
| null |
CO_1882548104233598141202338
|
1882548104233598141202338073317779305467151534326883739649149891155384959642049767460036896812258795980442895230785401433172621299251948986059554480407552
|
10200594270701579055953630405681835535163713989423621158251637332515960099435370876710071862339582551784328827610822695132070678270189978216450516982697636
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.56124799,
3.16871999,
3.67018502
],
[
4.501044,
3.10956998,
5.89193602
],
[
4.331277,
2.18148802,
1.36003998
],
[
1.35165798,
2.89697599,
8.19976098
],
[
1.708602,
0.56032198,
1.52465099
],
[
3.04735202,
5.30473501,
8.13809601
],
[
1.41759801,
0.174606,
5.64165503
],
[
4.03755601,
4.90281299,
3.57640603
],
[
3.18298698,
3.23834802,
4.57195798
],
[
0.63220801,
1.50236898,
0.16230501
],
[
4.902222,
3.61183301,
7.644675
],
[
3.08982702,
1.16781402,
0.26605699
],
[
1.97199701,
4.16971199,
9.22869302
],
[
2.68639202,
0.192213,
4.39079002
],
[
0.25911402,
4.39055099,
4.65311398
],
[
4.93293598,
3.48672001,
2.71213601
],
[
0.675811,
1.92801598,
4.98762301
],
[
2.436312,
2.22805599,
2.28193502
],
[
2.41276399,
4.26747198,
6.66313698
],
[
4.80727702,
0.63148399,
2.16732401
],
[
2.02990901,
1.04484302,
7.18990002
],
[
2.18688198,
4.564711,
2.48795399
]
] |
[
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_2473"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1174487869108551793768097
|
11744878691085517937680975341521203158718742795676841534450523775387150336872237258558856522451742927374561713013505490525939191537417264014292686446437154
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.029148
|
[
[
-8.80380476,
-31.41310485,
29.07858317
],
[
-7.21431532,
-71.99569167,
-2.94346814
],
[
2.91204063,
30.56347041,
9.58997544
],
[
50.94517406,
69.31589424,
-16.0161331
],
[
12.25070096,
13.33313833,
5.17005749
],
[
13.06538155,
3.86934861,
13.80071702
],
[
10.38801192,
-12.7850036,
2.05398263
],
[
-21.27670219,
25.64754059,
-11.71272505
],
[
-6.92099426,
-78.54388641,
-12.66057382
],
[
2.14587249,
1.48396368,
7.99045316
],
[
31.92863653,
45.15677374,
20.25298509
],
[
12.24522276,
-14.28996331,
18.86646619
],
[
-0.55333973,
20.51881747,
-53.30213289
],
[
-9.47804821,
-24.93398485,
-5.16961667
],
[
-26.20092957,
5.38443206,
-30.3865613
],
[
-3.3876162,
43.17024269,
12.01903138
],
[
-5.97016476,
-18.7218521,
-47.27468897
],
[
8.84721699,
-10.60915886,
-16.13171945
],
[
-13.51313294,
2.85838576,
-26.91611527
],
[
10.34157705,
73.01823324,
-0.3041305
],
[
-15.50333698,
-1.39541103,
-44.34706738
],
[
-12.49842008,
-52.22022015,
-37.4071691
],
[
-3.99158842,
12.83692346,
18.29887477
],
[
-20.72094854,
18.50153048,
14.66474274
],
[
2.30214258,
-41.05260719,
9.21019347
],
[
0.50242042,
-12.19885102,
2.09219667
],
[
2.54833651,
37.678459,
38.12833695
],
[
-15.42533499,
11.65221373,
-23.74807183
],
[
7.55208426,
-60.8999731,
43.35812915
],
[
3.96566005,
46.55802678,
-18.43002114
],
[
-5.24040546,
35.98382177,
26.21507596
],
[
-15.31982339,
-1.05544558,
30.25085349
],
[
-62.06640821,
-19.68742255,
15.68340152
],
[
43.29919201,
-5.97786068,
-35.23487136
],
[
-4.08453489,
13.06300301,
26.18581038
],
[
25.52641319,
-3.79327048,
34.57259874
],
[
42.95570704,
-9.05930362,
-6.96986346
],
[
-65.69112319,
-31.62864079,
14.71000915
],
[
-5.64911013,
-25.13878863,
-27.28706796
],
[
21.30952892,
-14.49730673,
29.24043649
],
[
-27.49240318,
30.3551267,
-7.8543048
],
[
12.05336943,
20.67433898,
-17.62456846
],
[
37.78451619,
-0.01665119,
13.27492882
],
[
22.45913787,
-58.6839902,
-9.13044942
],
[
9.64743636,
20.05493273,
22.55288164
],
[
-29.9732949,
18.91976432,
-6.40940143
]
] |
[] | null | null | null | null | null | null | 87.502117
| 43.243251
| null |
CO_3267966151608359410276651
|
3267966151608359410276651745166332425260627319170679576652519171280364096275336797879666376926386000470132661890044184818845216476193250773981592249979268
|
9329539427284599945394842389463443260318962717997943410338677597625258862286938986467152781050257126683090285192986271923085735924271987246440998530780585
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.92753247,
4.80967144,
6.15505263
],
[
3.67260299,
6.99117401,
1.23367902
],
[
2.03759044,
0.61951945,
6.07228762
],
[
3.63797702,
2.71413101,
1.212602
],
[
-1.89861754,
4.68349844,
6.06131963
],
[
-0.15685697,
6.700682,
1.24679499
],
[
-1.82540253,
0.96608842,
6.05784462
],
[
0.00426803,
2.83827002,
1.15084299
],
[
3.93502643,
1.13214245,
8.48757763
],
[
5.69272,
2.84475699,
3.48012402
],
[
3.84167845,
-2.79041953,
8.48996364
],
[
5.61261701,
-0.89106898,
3.70277001
],
[
0.13895443,
0.95534544,
8.38656362
],
[
1.88804299,
2.68574901,
3.60944701
],
[
0.08056443,
-2.73094456,
8.49348664
],
[
1.83734601,
-1.26063197,
3.65486603
],
[
1.62970945,
-1.09516656,
5.7638946
],
[
3.407889,
1.04300302,
0.66254098
],
[
-1.94826855,
2.84407345,
5.80236261
],
[
-0.21624701,
4.74957199,
0.82298598
],
[
-1.63201053,
-0.99957958,
5.69521962
],
[
0.07816202,
1.06836902,
0.881408
],
[
3.72432747,
2.92707744,
8.85074965
],
[
5.84365003,
4.68854499,
3.95471098
],
[
3.97831943,
-0.77183857,
8.93155364
],
[
5.66104498,
0.98539302,
4.05177902
],
[
0.09390446,
2.69090944,
9.01882264
],
[
2.06156698,
4.45303899,
4.264059
],
[
-0.12727856,
-0.79202853,
8.69524663
],
[
1.93333802,
0.83190998,
4.19516102
],
[
2.01258147,
0.69254945,
7.97980264
],
[
3.77470901,
2.758074,
3.11165399
],
[
2.00486146,
-2.56915153,
8.11709164
],
[
3.66489499,
-0.98845802,
3.54550901
],
[
-1.83040358,
1.09027447,
7.97608665
],
[
-0.04392399,
2.82233098,
3.09456701
],
[
-1.96379953,
-2.81606457,
8.10267463
],
[
0.065136,
-0.76839998,
3.142393
],
[
3.82174043,
5.00411344,
6.55082462
],
[
5.52578802,
6.97916402,
1.580668
],
[
3.94577143,
0.56114046,
6.48501164
],
[
5.592157,
2.61982999,
1.59461299
],
[
-0.02329555,
4.52261247,
6.52681764
],
[
1.83349302,
-0.59165202,
1.72616
],
[
0.09420345,
0.92082445,
6.35337662
],
[
1.90418401,
2.97120098,
1.65215599
]
] |
[
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_7576"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1174388750681134972646812
|
11743887506811349726468129056388154483340512498492389582924052008705864697932171291808572087907218831111872543993923947198081275024825554078202284712830438
| 2025-04-16T18:09:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.369589
|
[
[
21.20384234,
-22.27624688,
-19.18992059
],
[
-29.8554277,
25.35657741,
-2.25014597
],
[
-28.11474771,
-7.09787535,
-8.54074957
],
[
8.82019717,
2.32977819,
-24.59872071
],
[
15.53319739,
-25.15120709,
32.75829645
],
[
29.78121082,
30.04517541,
-9.9062795
],
[
-41.34339568,
9.93297061,
5.06292953
],
[
-16.0271733,
-19.00684755,
9.49625943
],
[
-10.1548732,
38.81235419,
-22.59027008
],
[
-32.62673729,
-29.20560157,
8.91365413
],
[
29.89900809,
-0.75494616,
19.54072352
],
[
14.96911107,
-3.09976626,
-5.38697877
],
[
3.64161816,
-15.58441738,
-5.96335729
],
[
13.88677874,
-22.14078397,
17.58575986
],
[
-9.95418324,
-5.39329644,
16.8399159
],
[
-18.02362535,
25.29823484,
-60.5959615
],
[
21.04031715,
3.90805246,
7.32170206
],
[
-40.44382862,
-9.85867645,
-7.03141725
],
[
30.40752223,
16.19643547,
-31.5344143
],
[
1.00178364,
-7.10244414,
-4.94034686
],
[
-6.24214719,
-14.32337101,
8.46309752
],
[
39.49779186,
21.4452506,
32.46449239
],
[
24.32946704,
-10.65855296,
30.46843927
],
[
-21.22570588,
18.32919697,
13.61329234
]
] |
[] | null | null | null | null | null | null | 68.093482
| 34.735105
| null |
CO_2503430815015971303860917
|
2503430815015971303860917997635040949050432752122350337549345850386918682422424535753515239698795183561547228114556374607318496059389222793968176449445268
|
5934343480416529696115763877207666680979854192835908724035816905198248131127222253926497801853086882576894205333276953844135025416388527593028753194668739
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82757397,
6.656639,
1.14397601
],
[
3.81323999,
2.64449102,
1.23153702
],
[
0.01572699,
6.7274,
1.23411802
],
[
-0.08498698,
2.83884401,
1.35197897
],
[
5.61449622,
2.9475902,
3.6377318
],
[
5.63486923,
-0.86851978,
3.6567218
],
[
2.00516722,
2.77032524,
3.71403783
],
[
1.98350323,
-0.92271478,
3.55447681
],
[
3.85960301,
4.64008199,
0.87145301
],
[
4.19049903,
0.87617401,
0.630708
],
[
-0.29218601,
4.790454,
0.75200802
],
[
-0.225539,
1.02741398,
0.79099098
],
[
5.66078224,
4.86764625,
4.06423882
],
[
5.51993621,
1.04056822,
4.02128582
],
[
1.98260824,
4.72302322,
3.89437382
],
[
2.12068021,
0.85851923,
4.2322138
],
[
3.72294722,
2.85615023,
3.20335781
],
[
3.86084123,
-0.8420678,
3.08001681
],
[
-0.1259218,
2.75050623,
3.35411681
],
[
0.09858625,
-0.79654776,
3.22036584
],
[
5.74492799,
6.74159698,
1.64316299
],
[
5.61020999,
2.71454102,
1.620068
],
[
1.90828402,
6.83693001,
1.36415302
],
[
1.88718302,
2.484929,
1.633674
]
] |
[
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_5417"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1174255416502537357212057
|
11742554165025373572120570269235282817377657462041741089430497821512164752887951536673110187725113519596632803605138602443454163943223569444982216126981324
| 2025-04-16T16:50:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.76587
|
[
[
-11.773887,
53.28534863,
51.12744926
],
[
12.83266271,
31.38014506,
26.62114303
],
[
-4.86293945,
-50.15101357,
-2.23752452
],
[
31.35662353,
16.45435533,
-44.3789077
],
[
32.58050569,
-27.11533582,
24.01333768
],
[
-23.27682696,
44.02890233,
-22.19375311
],
[
-7.59038919,
24.85075665,
-60.07206912
],
[
-26.87681006,
-28.024607,
18.07648237
],
[
-19.13082263,
57.21130455,
1.62538044
],
[
27.41456202,
-27.98535757,
-18.69034757
],
[
-1.01965227,
-38.63626359,
24.42013946
],
[
3.07859526,
18.2671746,
0.24587202
],
[
22.12554587,
-34.08917323,
3.50859693
],
[
-44.3871005,
-3.08990839,
-9.27433588
],
[
16.46179247,
61.1158168,
-11.76367239
],
[
-2.38692401,
10.69062403,
43.36129138
],
[
19.15167172,
-23.5088813,
-61.47700224
],
[
4.40591116,
-79.00283854,
-44.8318921
],
[
12.75971197,
-5.29462006,
-48.52278545
],
[
19.1567578,
-83.22329812,
6.26029555
],
[
-41.06385746,
-15.83322796,
-3.30646586
],
[
1.68622075,
31.90221836,
-15.00152528
],
[
-36.25632176,
64.19237611,
26.37135312
],
[
4.60149354,
14.31003579,
-27.46035306
],
[
-3.85938598,
-33.18527548,
-3.29017848
],
[
0.93041416,
11.8313969,
6.74677146
],
[
-5.05668207,
15.02555048,
-40.18971482
],
[
12.3724232,
62.64920262,
7.91152055
],
[
16.99370949,
13.15347951,
10.39691113
],
[
-8.6885961,
-104.71089073,
47.17173796
],
[
-45.29355204,
5.78484597,
0.36307445
],
[
28.01906595,
34.39995746,
37.34370534
],
[
-10.85025936,
-14.03804656,
17.98371114
],
[
-9.70450544,
-2.18170771,
25.04981611
],
[
46.66712757,
-20.58034323,
35.24392486
],
[
-66.08153937,
31.95140266,
-19.67798455
],
[
2.03235012,
-12.41507269,
5.50118686
],
[
-1.19355996,
-7.97546023,
22.87006055
],
[
2.75739396,
-13.54686907,
-1.34562535
],
[
-39.6567205,
-19.40299391,
-6.49176921
],
[
1.97588269,
-7.18806504,
-7.5557363
],
[
-11.91263813,
21.25131233,
3.06479854
],
[
29.2855908,
-28.18878282,
15.32200601
],
[
98.8793092,
-18.73749592,
23.17595408
],
[
8.68048738,
41.60012613,
16.14177324
],
[
-35.28283823,
32.76918264,
-52.15665163
]
] |
[] | null | null | null | null | null | null | 115.173935
| 49.283974
| null |
CO_1263577064465175122823384
|
12635770644651751228233845362840044161134230867771557211812794240801647932942329816022373562024269454996867757860393589914862608436397458762586342323308937
|
438937844342217676386505966493911705288032499891279327889674025827198319049877544821788039072323510248354047634280536723006648529804570466122747628574931
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.64548047,
4.91195045,
5.93441863
],
[
3.759456,
6.75192298,
1.289983
],
[
1.91792642,
1.08203243,
6.13010261
],
[
3.99811801,
2.76035703,
1.22327598
],
[
-2.16907056,
4.88329047,
6.02169764
],
[
-0.05389099,
6.60375599,
1.203873
],
[
-1.94144756,
0.92788246,
6.18445864
],
[
0.17489398,
2.84561701,
1.23272899
],
[
3.77037944,
0.83930544,
8.45773664
],
[
5.93190801,
2.76767602,
3.76213999
],
[
3.74926347,
-2.89565357,
8.42822463
],
[
5.71245,
-0.98378999,
3.655824
],
[
-0.08749353,
0.85538947,
8.38056063
],
[
2.28375401,
2.987168,
3.50443998
],
[
-0.11657256,
-3.11951354,
8.45802964
],
[
1.83065499,
-0.78735299,
3.56409101
],
[
1.62331244,
-0.79806354,
5.85181761
],
[
3.82661701,
1.02156499,
0.99911898
],
[
-2.08254458,
2.83097943,
5.9516886
],
[
-0.21838198,
4.893297,
0.77622
],
[
-1.57548053,
-0.93460958,
5.61039462
],
[
-0.11310301,
0.84253601,
0.60890299
],
[
4.10433045,
2.68843644,
8.62943365
],
[
5.716938,
4.64063201,
4.16229298
],
[
3.95621347,
-0.90894956,
9.02623663
],
[
5.61122501,
0.896291,
4.071184
],
[
-0.18937957,
2.61778244,
9.18299062
],
[
1.60480399,
4.55582099,
4.108764
],
[
-0.15909153,
-0.95659853,
8.90623865
],
[
2.330276,
1.40970602,
4.225349
],
[
1.94087742,
1.05023946,
8.09558561
],
[
4.07514701,
2.803266,
3.08171801
],
[
1.78627744,
-2.98464753,
7.96441162
],
[
3.68946501,
-1.21545802,
3.154366
],
[
-1.97439456,
0.92829744,
7.99905262
],
[
0.31598899,
2.43698702,
3.28112999
],
[
-2.00279756,
-2.74302256,
8.02163463
],
[
-0.03125898,
-0.92616401,
3.19256498
],
[
3.63018144,
5.06506445,
6.35922462
],
[
5.69552098,
6.84731099,
1.70738802
],
[
3.75259845,
0.78383047,
6.47882365
],
[
5.98728402,
2.72007701,
1.68883501
],
[
-0.17136453,
4.71870846,
6.46524565
],
[
1.66991401,
-0.61327701,
1.59500701
],
[
-0.01963856,
0.88513447,
6.4439596
],
[
2.14720802,
2.791586,
1.68070103
]
] |
[
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_7722"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1174793472627137787150198
|
11747934726271377871501983996585706148300234675591744164222821443972102810419150917908393233140664291718733260699937026712464169919050095627576892484859252
| 2025-04-16T21:17:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,916.12419
|
[
[
2.70706215,
-66.20176444,
14.29209723
],
[
-2.70706215,
66.20176444,
-14.29209723
],
[
-20.91504763,
-34.31139093,
12.1266769
],
[
20.91504763,
34.31139093,
-12.1266769
],
[
2.70706215,
-66.20176444,
-14.29209723
],
[
-2.70706215,
66.20176444,
14.29209723
],
[
20.91504763,
34.31139093,
12.1266769
],
[
-20.91504763,
-34.31139093,
-12.1266769
],
[
49.24974607,
56.75961459,
-24.70941663
],
[
-49.24974607,
-56.75961459,
24.70941663
],
[
2.2032496,
-28.9920945,
46.82016549
],
[
-2.2032496,
28.9920945,
-46.82016549
],
[
-49.24974607,
-56.75961459,
-24.70941663
],
[
49.24974607,
56.75961459,
24.70941663
],
[
-2.2032496,
28.9920945,
46.82016549
],
[
2.2032496,
-28.9920945,
-46.82016549
],
[
18.01463498,
80.5489299,
75.44884268
],
[
-18.01463498,
-80.5489299,
-75.44884268
],
[
19.0493082,
56.81161827,
45.90692036
],
[
-19.0493082,
-56.81161827,
-45.90692036
],
[
18.01463498,
80.5489299,
-75.44884268
],
[
-18.01463498,
-80.5489299,
75.44884268
],
[
-19.0493082,
-56.81161827,
45.90692036
],
[
19.0493082,
56.81161827,
-45.90692036
]
] |
[] | null | null | null | null | null | null | 111.826585
| 71.880829
| null |
CO_7498539015830802132926451
|
7498539015830802132926451817446168953501212664076532096626050811990196222192283467901638395644461172234890507963559453440758934722789727459012787180120645
|
6148141490147524350093016705162010355191894942450608957010903495686715398923994571286155923714685391788093304994981124816190825532651744821601664230783031
|
[
[
6.39270859,
0,
0
],
[
2.91419768,
6.14807325,
0
],
[
0,
0,
11.75770186
]
] |
[
[
4.04400017,
3.64334248,
4.3620235
],
[
5.26290588,
2.50473069,
7.39567842
],
[
6.70054591,
2.50473276,
1.5167805
],
[
2.60636027,
3.64334063,
10.24092162
],
[
2.58690149,
0.56930595,
1.51682762
],
[
6.72000461,
5.5787674,
10.2408745
],
[
1.14926142,
0.56930369,
7.3956313
],
[
8.15764474,
5.57876965,
4.36207069
],
[
3.04947111,
2.16484108,
5.99986527
],
[
6.25743495,
3.98323209,
5.75783672
],
[
2.19920932,
2.16486591,
0.12105215
],
[
7.10769683,
3.98320736,
11.63664952
],
[
4.80033623,
0.90919543,
0.12101395
],
[
4.50656984,
5.23887779,
11.63668765
],
[
5.6505981,
0.90917065,
5.9999034
],
[
3.65630791,
5.23890259,
5.75779853
],
[
2.00484207,
3.7396067,
3.17604861
],
[
7.30206393,
2.40846648,
8.58165338
],
[
4.57021906,
2.40840926,
2.70283975
],
[
4.736687,
3.7396639,
9.05486198
],
[
0.54774334,
0.66556999,
2.70280219
],
[
8.75916266,
5.48250319,
9.05489954
],
[
3.27958827,
0.66562719,
8.58169081
],
[
6.02731778,
5.48244597,
3.17601105
]
] |
[
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_3508"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1176873156853590877382608
|
11768731568535908773826082191423794036726019059200355855035887175329000005097971122373524387262030449679779352262825892150015237873796902883079508593303758
| 2025-04-16T17:52:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.585263
|
[
[
21.26240152,
30.12373006,
-9.7519055
],
[
-9.71036133,
12.41064404,
-2.17866438
],
[
-18.28364374,
4.08226111,
35.12979351
],
[
-9.78713908,
47.29327816,
-58.51758958
],
[
23.18995352,
47.30430449,
18.7389999
],
[
18.83192542,
-30.8784452,
-37.91587943
],
[
22.73747987,
-31.92344514,
-20.55463174
],
[
-17.71941076,
12.85607239,
18.73964372
],
[
11.29592553,
-0.97679978,
24.77310434
],
[
1.05541755,
9.17107003,
20.02899048
],
[
42.33166941,
-19.66432063,
-18.55352029
],
[
-3.11016972,
13.18906275,
4.26739078
],
[
-34.19240425,
-16.20102521,
50.82431931
],
[
-29.34540931,
9.31982597,
12.38768199
],
[
-18.28729606,
-28.58776977,
26.83735763
],
[
10.5888695,
-17.16358718,
-43.25014784
],
[
-11.20241959,
21.6902973,
-12.22168709
],
[
-14.12792849,
4.83774579,
-37.93918407
],
[
-6.58276354,
-9.22606832,
43.76539244
],
[
-4.21902527,
-56.73731023,
33.22146744
],
[
-1.99372329,
29.37536061,
-13.47428923
],
[
27.26803795,
-30.29487444,
-34.35662197
]
] |
[] | null | null | null | null | null | null | 75.873253
| 41.692995
| null |
CO_9963593238868440498870989
|
9963593238868440498870989601363078736288186960487266273705160542452118912602896463071180129385748911290365078953139052001878485580949704949751350390656743
|
936085458381228144670678123854777604318653609821642346150248086391616585593994210800163192754916819336933261543234191725792404629709774483506387104621255
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.70807801,
3.43519201,
3.54415998
],
[
3.78954597,
2.34639002,
5.97511898
],
[
4.31436101,
2.21229,
1.137053
],
[
1.31125201,
2.700667,
7.80543101
],
[
1.713711,
0.68827402,
1.55404197
],
[
3.08324299,
5.46119098,
7.96131699
],
[
0.53305601,
5.48999801,
6.20443699
],
[
4.395166,
5.07359002,
3.48110702
],
[
3.29724899,
3.59918298,
4.63438698
],
[
0.83742898,
2.07970797,
0.17212601
],
[
5.135694,
3.58867601,
6.48381702
],
[
3.27510499,
0.68643402,
0.32496399
],
[
1.37991302,
4.79670501,
7.82577697
],
[
4.46425401,
0.932547,
4.881207
],
[
1.06578902,
5.078336,
4.39608598
],
[
5.105775,
3.52283799,
2.74820601
],
[
4.659454,
0.99369798,
7.39419001
],
[
2.610431,
1.98678201,
2.63455302
],
[
3.103169,
3.34080901,
7.53608698
],
[
5.11169999,
0.95564299,
2.15704098
],
[
2.13255198,
1.17609898,
6.66664299
],
[
2.51888498,
4.88534098,
2.56994402
]
] |
[
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_2040"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1176956334631077977373744
|
11769563346310779773737449100918037545017753221443462377819539678335636589421170883987743100607673454031940661494354800409309196883559354715212265435506134
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.057443
|
[
[
0.96445125,
-28.7478666,
18.53586853
],
[
-0.96445125,
28.7478666,
-18.53586853
],
[
0.79801553,
14.53249132,
-14.06048371
],
[
-0.79801553,
-14.53249132,
14.06048371
],
[
0.96445125,
-28.7478666,
-18.53586853
],
[
-0.96445125,
28.7478666,
18.53586853
],
[
-0.79801553,
-14.53249132,
-14.06048371
],
[
0.79801553,
14.53249132,
14.06048371
],
[
38.38734798,
37.67546438,
-3.36674615
],
[
-38.38734798,
-37.67546438,
3.36674615
],
[
-32.28967502,
26.87290604,
5.60414468
],
[
32.28967502,
-26.87290604,
-5.60414468
],
[
-38.38734798,
-37.67546438,
-3.36674615
],
[
38.38734798,
37.67546438,
3.36674615
],
[
32.28967502,
-26.87290604,
5.60414468
],
[
-32.28967502,
26.87290604,
-5.60414468
],
[
11.47242212,
1.61366866,
14.67716828
],
[
-11.47242212,
-1.61366866,
-14.67716828
],
[
13.8364472,
15.49944003,
-2.62965474
],
[
-13.8364472,
-15.49944003,
2.62965474
],
[
11.47242212,
1.61366866,
-14.67716828
],
[
-11.47242212,
-1.61366866,
14.67716828
],
[
-13.8364472,
-15.49944003,
-2.62965474
],
[
13.8364472,
15.49944003,
2.62965474
]
] |
[] | null | null | null | null | null | null | 53.892152
| 31.728461
| null |
CO_7658659088872152987494477
|
7658659088872152987494477865547541724228131515269106803900732861759344087540880656720862938692510322296734853203541260230674367749279195363023937099802883
|
11419476523967670950466978500664974163959266862598521986798148363644703288960330109601276574983466326577776159496935006263393432186869360196124591935040704
|
[
[
5.97986297,
0,
0
],
[
0.31805314,
6.35643035,
0
],
[
0,
0,
10.70598645
]
] |
[
[
2.35589063,
3.76681458,
3.97184461
],
[
3.94202523,
2.58961553,
6.73414196
],
[
5.28682066,
2.5896177,
1.38110589
],
[
1.01109527,
3.76681265,
9.3248808
],
[
2.19686418,
0.58859965,
1.3811488
],
[
4.10105168,
5.76783065,
9.3248379
],
[
0.85206882,
0.58859729,
6.73409899
],
[
5.44584711,
5.767833,
3.97188758
],
[
2.00465621,
2.23820709,
5.46318294
],
[
4.29325965,
4.11822303,
5.24280363
],
[
1.20929522,
2.23823274,
0.11022412
],
[
5.0886207,
4.11819743,
10.59576214
],
[
4.1342332,
0.94000791,
0.11018941
],
[
2.16368266,
5.41642221,
10.59579686
],
[
4.92959425,
0.93998232,
5.46321772
],
[
1.36832155,
5.41644792,
5.24276885
],
[
0.41072019,
3.86634113,
2.89195408
],
[
5.88719573,
2.49008898,
7.81403255
],
[
3.33179772,
2.49002976,
2.46107325
],
[
2.9661182,
3.86640035,
8.24491314
],
[
0.25169375,
0.68812601,
2.46103908
],
[
6.04622218,
5.6683041,
8.2449473
],
[
2.80709175,
0.68818523,
7.81406666
],
[
3.49082417,
5.66824488,
2.89191985
]
] |
[
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_3714"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1177344747870087089020400
|
11773447478700870890204003641184280266376315957113017408034291732007790713830599795508900564166314888246160866252628298776417774667491587101913438672138297
| 2025-04-16T17:29:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.910038
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.19620369,
5.1934601
],
[
0,
3.19620369,
-5.1934601
],
[
0,
3.17909779,
5.2309046
],
[
0,
-3.17909779,
-5.2309046
]
] |
[] | null | null | null | null | null | null | 6.121195
| 4.073123
| null |
CO_8610677429726782716074083
|
8610677429726782716074083982675325391998728518532867378166493488433267309135218928435823998497785531706788754003181181251349647191703727909631830319878518
|
10873860408140598315630380759743149991404283448269947698245593235837051533407098884752693458604319452923055509546504747649291250639287652623837966070411719
|
[
[
3.61357805,
0,
0
],
[
0,
3.77462336,
0
],
[
0,
-0.00006597,
4.91487373
]
] |
[
[
1.80678886,
1.88727864,
2.45743681
],
[
0,
0,
0
],
[
1.80678886,
0.73560563,
0.95783648
],
[
1.80678886,
3.03895165,
3.95703709
],
[
0,
1.15164662,
3.41527437
],
[
0,
2.62291067,
1.49959926
]
] |
[
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_1508"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1177267267701543663653750
|
11772672677015436636537508159682742406521181408337124628865277985452490804513490784136370116896022198188866093668491730453911767478316669583937623986340822
| 2025-04-16T16:50:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.165679
|
[
[
-14.93595563,
16.69342694,
26.93406799
],
[
17.63671427,
0.25752801,
-0.85315342
],
[
21.15900288,
12.64709194,
-27.01018095
],
[
-4.06648422,
-27.83789608,
8.45415613
],
[
14.40685799,
4.98167416,
-3.19249559
],
[
-14.23614763,
-9.40718921,
16.14089159
],
[
-10.89735165,
-11.82763982,
-16.31682844
],
[
7.69089825,
10.24238311,
-62.97387419
],
[
13.18134587,
-12.83174623,
30.9571329
],
[
3.73139505,
-4.23562067,
67.92524738
],
[
-0.56692664,
-23.54189715,
-10.66010619
],
[
10.48656911,
-5.74669506,
-29.91267882
],
[
4.56221635,
33.2330535,
28.28226101
],
[
-8.27896107,
18.91203329,
29.78534559
],
[
-0.7852191,
8.57976825,
-2.46424053
],
[
13.24867146,
12.65870603,
-34.4063799
],
[
-21.72236837,
-23.25381619,
2.99216265
],
[
-28.55951156,
0.79737171,
-26.27139645
],
[
67.59530742,
14.96990891,
-21.64531089
],
[
15.86945502,
-2.40965531,
28.36891049
],
[
-60.63928285,
-2.66290134,
4.63355073
],
[
-41.11865276,
1.4920305,
-5.8597698
],
[
62.45671254,
-0.65046288,
7.2126293
],
[
-46.21829208,
-11.05944961,
-10.11994031
]
] |
[] | null | null | null | null | null | null | 72.537875
| 38.540442
| null |
CO_9547605060958737580134536
|
9547605060958737580134536953578707020969314129005768343109860323748557555936444682152960181090175174119070112421519727456661514128159555254630306566060421
|
6677763186545077337928220087339663500193058657255575768977122867500440313316489015619040093377764963852685180256850368183599170771044945065127192265330486
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81546201,
6.57042301,
1.19896801
],
[
3.78191699,
2.84697699,
1.22280898
],
[
-0.01058698,
6.68269998,
1.23548002
],
[
-0.03423697,
2.90983298,
1.20130501
],
[
5.70040921,
2.86870522,
3.67254383
],
[
5.7438282,
-0.94077179,
3.6241158
],
[
1.92163723,
2.85511521,
3.64256181
],
[
1.89412525,
-0.98937577,
3.71558081
],
[
3.68649802,
4.782629,
0.71458799
],
[
3.74098698,
0.91183299,
0.66249102
],
[
0.02572399,
4.78280601,
0.79878099
],
[
-0.029842,
0.98017301,
0.85391698
],
[
5.72897425,
4.69493221,
3.90872479
],
[
5.73062221,
0.88425122,
3.95482682
],
[
1.86496822,
4.70482222,
4.03832681
],
[
1.8332452,
0.93308221,
4.17050581
],
[
3.84806721,
2.97087421,
3.22263283
],
[
3.84031625,
-0.9989488,
3.25837283
],
[
-0.0976658,
2.69487621,
3.24367879
],
[
-0.01634475,
-0.97586979,
3.14501782
],
[
5.75396501,
6.652327,
1.56666502
],
[
5.77876898,
2.89934601,
1.57257101
],
[
1.81652098,
6.68085299,
1.59971902
],
[
2.00976402,
2.94334297,
1.69892102
]
] |
[
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_5076"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1177466896605851370873304
|
11774668966058513708733040523518298623690861212888389550385384667604136894982566298086618057120031205321928336760609173907785391178671735139505214139788401
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.89789
|
[
[
-22.57223356,
-5.93212569,
-1.75774424
],
[
41.24824563,
-60.80031031,
-1.17382327
],
[
33.00324491,
-33.89108631,
-18.2211947
],
[
-41.30255112,
-0.95827345,
35.92915246
],
[
8.87346019,
33.41593742,
-19.75553183
],
[
25.34848964,
-24.55004036,
-34.22593058
],
[
-22.84872165,
5.11661243,
-6.33211293
],
[
-85.00692175,
-24.88556328,
15.53619881
],
[
-8.32573853,
-20.29459919,
20.92233783
],
[
69.10047721,
49.26718095,
25.50544519
],
[
12.49357863,
54.40690944,
17.27324063
],
[
-51.16851777,
34.47916273,
-14.20409044
],
[
5.84833068,
28.38674402,
41.29985066
],
[
30.62726995,
22.88399005,
-26.31399016
],
[
50.0350283,
-35.94569862,
-3.47565102
],
[
-28.06973328,
-26.8032087,
5.00782647
],
[
-14.81226056,
-27.25999209,
23.61590423
],
[
-3.96027301,
-42.03929286,
4.31053035
],
[
23.78117149,
7.72559331,
-2.55182773
],
[
-25.17151032,
65.80733214,
-91.24074334
],
[
4.58838963,
18.94828838,
-5.88538333
],
[
-1.70921056,
-17.07755348,
35.7375228
]
] |
[] | null | null | null | null | null | null | 115.278286
| 51.169826
| null |
CO_7863271966286461293889758
|
7863271966286461293889758475435086686494065399870789609178135788119620045374871324812130261257043009495041893051140633749265766740555755563341606060708148
|
5977905425097717718465662033052103948652880838648140778754737903521477262531681506911937424516795158722242095017044513020189742082209370464195135160254294
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.41895299,
7.07293899,
2.38773602
],
[
4.51137899,
2.39042498,
2.18033098
],
[
1.42634399,
7.20880001,
2.63729998
],
[
1.63647101,
2.37159902,
2.21738301
],
[
3.02221002,
4.43494902,
4.47685398
],
[
2.93319701,
9.294049,
0.05408599
],
[
5.78663202,
4.57590803,
4.47350699
],
[
0.036723,
9.28286098,
0.31003902
],
[
4.43881799,
5.52954703,
0.74224899
],
[
4.18877301,
0.580737,
1.14242298
],
[
1.52608501,
0.69646701,
1.130396
],
[
4.73729899,
8.333072,
3.77404098
],
[
4.43862701,
3.78159699,
3.35082401
],
[
1.32432999,
8.40603099,
3.94061502
],
[
1.39447402,
4.082757,
3.467914
],
[
3.02588102,
6.22128901,
3.35284801
],
[
2.99598701,
1.60378098,
3.34489997
],
[
0.01230898,
6.19624802,
3.27372399
],
[
2.77269802,
7.700738,
1.36968498
],
[
3.06881799,
3.02478002,
1.32925002
],
[
0.038291,
7.73143901,
1.40312602
],
[
0.03843002,
3.078397,
0.98585701
]
] |
[
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_409"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6292685217033926572235398
|
6292685217033926572235398029648141419130472916862127050928828791385613966368783611301016088127291248004727693663851415201138424018761176900483524515510903
| 2025-04-16T20:29:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.118183
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-16.82464297,
6.39722787,
6.09727431
],
[
16.82464297,
-6.39722787,
-6.09727431
],
[
16.82592326,
-6.39602458,
6.09512625
],
[
-16.82592326,
6.39602458,
-6.09512625
]
] |
[] | null | null | null | null | null | null | 19.00451
| 12.66966
| null |
CO_1839927621110927905304808
|
1839927621110927905304808372275826872025719214742411032861733546257033201040006694233699642514379728096591124312220332019103308008765766129883108627510672
|
1075143800709415431192796691917001961427585572063998310822318734260980308082557618388398863093405477545827846446441216608480598327409284079295228404663355
|
[
[
2.94081368,
0,
0
],
[
0.45963203,
4.58483256,
0
],
[
-0.00000306,
-0.00005979,
4.61359903
]
] |
[
[
1.70022138,
2.29238638,
2.30679951
],
[
0,
0,
0
],
[
1.55998176,
0.89350472,
0.89912249
],
[
1.84046105,
3.69126803,
3.71447649
],
[
0.14023836,
1.39885742,
3.20592294
],
[
0.31939081,
3.18591523,
1.40767604
]
] |
[
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_1417"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6291145655047797886414456
|
6291145655047797886414456986461033744628144090791137038602421649014532887033043916099501261918697424681005428757128210579912087900004162317035766357348461
| 2025-04-16T17:42:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.688714
|
[
[
-8.72663517,
-47.88519574,
16.61031739
],
[
8.72663517,
47.88519574,
-16.61031739
],
[
7.00986148,
-10.41446493,
-7.47299056
],
[
-7.00986148,
10.41446493,
7.47299056
],
[
-8.72663517,
-47.88519574,
-16.61031739
],
[
8.72663517,
47.88519574,
16.61031739
],
[
-7.00986148,
10.41446493,
-7.47299056
],
[
7.00986148,
-10.41446493,
7.47299056
],
[
47.88851199,
52.62087924,
-15.40600403
],
[
-47.88851199,
-52.62087924,
15.40600403
],
[
-21.39846634,
4.4859842,
24.68821787
],
[
21.39846634,
-4.4859842,
-24.68821787
],
[
-47.88851199,
-52.62087924,
-15.40600403
],
[
47.88851199,
52.62087924,
15.40600403
],
[
21.39846634,
-4.4859842,
24.68821787
],
[
-21.39846634,
4.4859842,
-24.68821787
],
[
14.2799098,
43.19578629,
46.63136228
],
[
-14.2799098,
-43.19578629,
-46.63136228
],
[
15.28129452,
45.04250959,
24.63906159
],
[
-15.28129452,
-45.04250959,
-24.63906159
],
[
14.2799098,
43.19578629,
-46.63136228
],
[
-14.2799098,
-43.19578629,
46.63136228
],
[
-15.28129452,
-45.04250959,
24.63906159
],
[
15.28129452,
45.04250959,
-24.63906159
]
] |
[] | null | null | null | null | null | null | 72.79843
| 48.421841
| null |
CO_4373734829911410305429190
|
4373734829911410305429190255394325141084688413752883185884327250931665137970945408499757242933920551470595051552958591152719337098704458120011953176234269
|
4827346818977160497921761658702127717748073550682346310418969894359599762420833291765279640787543449492688476253310883312678357271193485389697062763619988
|
[
[
6.67652421,
0,
0
],
[
1.74916426,
6.88719075,
0
],
[
0,
0,
12.04543703
]
] |
[
[
3.4564721,
4.08134306,
4.46877145
],
[
4.96921657,
2.80584814,
7.57666626
],
[
6.47068275,
2.80585052,
1.55389931
],
[
1.95500595,
4.08134095,
10.49153853
],
[
2.58189011,
0.63774774,
1.5539476
],
[
5.84379859,
6.24944373,
10.49149024
],
[
1.08042383,
0.6377451,
7.57661796
],
[
7.34526487,
6.24944631,
4.46881975
],
[
2.72907255,
2.42509709,
6.1466946
],
[
5.69661605,
4.46209412,
5.89874311
],
[
1.84105665,
2.42512489,
0.12401456
],
[
6.5846321,
4.46206644,
11.92142281
],
[
4.82203404,
1.01849859,
0.12397548
],
[
3.60365463,
5.86869261,
11.92146189
],
[
5.71005008,
1.01847085,
6.14673369
],
[
2.71563853,
5.86872043,
5.89870402
],
[
1.30651443,
4.18917999,
3.25377324
],
[
7.11917418,
2.69801123,
8.79166447
],
[
4.26605613,
2.697947,
2.76898395
],
[
4.15963255,
4.18924427,
9.27645355
],
[
0.43193241,
0.74558446,
2.76894548
],
[
7.99375627,
6.14160681,
9.27649203
],
[
3.28505053,
0.74564868,
8.79170288
],
[
5.14063814,
6.14154253,
3.25373477
]
] |
[
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_3366"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6286958741117973390362384
|
6286958741117973390362384380625729075890530966527383490179116740848592973147329959370561066002706467930803321321564112831391501178408336729417387334038687
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.857148
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-91.47601598,
52.94845426,
56.96940648
],
[
91.47601598,
-52.94845426,
-56.96940648
],
[
91.45543955,
-52.9171598,
56.93476067
],
[
-91.45543955,
52.9171598,
-56.93476067
]
] |
[] | null | null | null | null | null | null | 120.070453
| 80.031664
| null |
CO_6392741096206182020893924
|
6392741096206182020893924341560548030632249290007050804271344679127137588810763458153222732084907188737484911195957013109617519190513548610676165351215771
|
4229111802472603784499725515822193319898962217733216666927980566776662903405628112782791187866463382244581952295965660409378405778835297482134531168220835
|
[
[
2.70738208,
0,
0
],
[
0.63275049,
4.19460551,
0
],
[
-0.00000397,
-0.00005507,
4.25411036
]
] |
[
[
1.67006405,
2.09727515,
2.12705513
],
[
0,
0,
0
],
[
1.47700389,
0.81745605,
0.82906342
],
[
1.86312421,
3.37709424,
3.42504679
],
[
0.19305843,
1.27979678,
2.95611946
],
[
0.43968769,
2.9147536,
1.29799076
]
] |
[
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_1463"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6286115916212554608714824
|
6286115916212554608714824180762862027308792728903835763428067859474481100754420970230569166518443875255464479681464440994744366806702791344005139420148134
| 2025-04-16T20:50:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,907.767893
|
[
[
10.45190235,
-25.0561618,
27.01211215
],
[
-10.45190235,
25.0561618,
-27.01211215
],
[
10.44533978,
25.05666548,
-27.02352297
],
[
-10.44533978,
-25.05666548,
27.02352297
],
[
10.45190235,
-25.0561618,
-27.01211215
],
[
-10.45190235,
25.0561618,
27.01211215
],
[
-10.44533978,
-25.05666548,
-27.02352297
],
[
10.44533978,
25.05666548,
27.02352297
],
[
25.48304994,
39.2299091,
-24.45200781
],
[
-25.48304994,
-39.2299091,
24.45200781
],
[
-25.47636846,
39.23936832,
-24.47490673
],
[
25.47636846,
-39.23936832,
24.47490673
],
[
-25.48304994,
-39.2299091,
-24.45200781
],
[
25.48304994,
39.2299091,
24.45200781
],
[
25.47636846,
-39.23936832,
-24.47490673
],
[
-25.47636846,
39.23936832,
24.47490673
],
[
-22.59314578,
2.26414542,
-0.11340345
],
[
22.59314578,
-2.26414542,
0.11340345
],
[
-22.59154357,
-2.25964683,
0.10919875
],
[
22.59154357,
2.25964683,
-0.10919875
],
[
-22.59314578,
2.26414542,
0.11340345
],
[
22.59314578,
-2.26414542,
-0.11340345
],
[
22.59154357,
2.25964683,
0.10919875
],
[
-22.59154357,
-2.25964683,
-0.10919875
]
] |
[] | null | null | null | null | null | null | 52.799569
| 37.932946
| null |
CO_6651812609225987817989373
|
6651812609225987817989373871905713882512167398114443875947910863096255811763998205764705811354573011570753617854962657772091463501378766655400316182478103
|
10212632864170835681240223557670927975341418499083813163684157538371677176914329161482454193481210916056973179843414917295253101392735243121469623078069642
|
[
[
7.23052598,
0,
0
],
[
0.00003362,
6.29629075,
0
],
[
0,
0,
11.88342693
]
] |
[
[
2.62073781,
3.73117594,
4.40866679
],
[
4.60982186,
2.56511454,
7.47476062
],
[
6.23587552,
2.56511658,
1.53299943
],
[
0.99468415,
3.73117411,
10.35042811
],
[
2.62072127,
0.5830307,
1.53304708
],
[
4.6098384,
5.71325998,
10.35038046
],
[
0.9946676,
0.58302839,
7.47471297
],
[
6.23589206,
5.71326222,
4.40871444
],
[
2.28851898,
2.21703091,
6.06402199
],
[
4.94204069,
4.07925957,
5.81940542
],
[
1.32680994,
2.21705636,
0.12234656
],
[
5.9037498,
4.07923419,
11.76108051
],
[
4.94202414,
0.93111413,
0.12230798
],
[
2.28853553,
5.36517636,
11.76111909
],
[
5.90373319,
0.93108875,
6.06406056
],
[
1.32682635,
5.3652018,
5.81936684
],
[
0.26272206,
3.82976098,
3.2100102
],
[
6.96783761,
2.4665295,
8.67341721
],
[
3.87799228,
2.46647098,
2.73174131
],
[
3.35256739,
3.8298195,
9.1516859
],
[
0.26270545,
0.68161554,
2.73170334
],
[
6.96785422,
5.61467494,
9.15172387
],
[
3.35255078,
0.68167405,
8.67345511
],
[
3.87800889,
5.61461643,
3.20997223
]
] |
[
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_4559"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6286630981983587240054559
|
6286630981983587240054559294405245111202332213968324088120727744279495796895606949876907545113257474508890418322722889321812513731423702894641529866129650
| 2025-04-16T17:29:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.917853
|
[
[
-1.94949961,
26.89880638,
15.47775147
],
[
-6.49342039,
-33.29965147,
-6.24330857
],
[
22.6309258,
-11.0527401,
-31.40501
],
[
-16.19227267,
36.72641913,
-17.89213612
],
[
-22.91370353,
-20.29190553,
-71.70935279
],
[
12.63922104,
6.0284442,
52.63673967
],
[
-1.44098521,
59.47856349,
-24.49709217
],
[
-7.9491539,
17.22801639,
20.80980188
],
[
-24.4455851,
-1.64963694,
17.60876382
],
[
-8.72368274,
5.39852973,
-5.65159399
],
[
-24.89878638,
-9.56376707,
34.3625761
],
[
49.68481994,
47.06720569,
-32.15393238
],
[
-36.47969349,
-51.78911343,
-20.05890668
],
[
7.41580257,
5.08955778,
5.84733719
],
[
29.93721505,
-42.78636786,
19.99822066
],
[
25.86262184,
-39.56553732,
5.13189951
],
[
-30.04130622,
-18.014586,
-9.20106324
],
[
6.80351182,
48.30097374,
37.94127609
],
[
-6.31973637,
39.23510048,
-30.18599733
],
[
19.97667196,
8.69278693,
32.60414613
],
[
-1.31443566,
-44.45242524,
3.51549529
],
[
14.21146445,
-27.67866648,
3.06437894
]
] |
[] | null | null | null | null | null | null | 77.968138
| 44.517211
| null |
CO_9651694817240246057972967
|
9651694817240246057972967203889147679609877798130452048505910653871149824938290648234148951339500777680426828744542039728348859394048266758568787510805127
|
9284207383501217243540024177767256901126067488902512160659947196933804335881892364939002653626999859142128147914823158075672594210885692735378966205309201
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.80106599,
3.35062102,
3.231532
],
[
3.78342398,
2.42527702,
5.95896002
],
[
4.252525,
2.27733202,
1.21507003
],
[
0.92655502,
3.14170602,
8.24305102
],
[
1.75444902,
0.54806999,
1.34266397
],
[
3.19088098,
5.00202901,
7.84602001
],
[
0.75174402,
0.14935202,
6.065087
],
[
4.37530402,
5.05663799,
3.42073102
],
[
3.44076599,
3.46349997,
4.40770099
],
[
0.92277998,
2.05844399,
0.40244702
],
[
4.43470702,
3.72357699,
8.828612
],
[
3.242043,
0.66800801,
0.23175402
],
[
1.51877702,
5.00310102,
8.746474
],
[
4.30708799,
0.855449,
4.79341099
],
[
0.86614002,
4.85012101,
4.36865501
],
[
5.12749397,
3.58385398,
2.37174301
],
[
0.30612999,
2.04878,
6.746398
],
[
2.62137201,
1.87173899,
2.290594
],
[
2.65367801,
3.10141198,
7.34820202
],
[
4.99441002,
0.60654598,
1.94307002
],
[
2.54492802,
0.80914303,
6.51575398
],
[
2.57838101,
4.82225501,
2.44611702
]
] |
[
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_2423"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6286859301691345036230547
|
6286859301691345036230547516304479369471738024039532356092290179068163258869812775868870679004611308333216190185430531366005485974780327303114110098294448
| 2025-04-16T20:45:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.321495
|
[
[
24.75757235,
31.6649797,
-30.08791579
],
[
88.47261694,
-13.18496281,
94.96416247
],
[
34.22312509,
16.12850116,
11.36559511
],
[
9.94783075,
-11.92601524,
9.94868437
],
[
-58.78586364,
10.37760139,
38.66482249
],
[
-49.81125764,
9.17970366,
-26.05348876
],
[
23.45983713,
-25.78816006,
1.17641897
],
[
22.07953794,
-4.24247685,
30.14294891
],
[
-2.38539881,
16.73894506,
27.19731202
],
[
38.10131713,
-26.80743436,
0.96030233
],
[
-41.39307659,
-6.35243031,
-12.7859062
],
[
24.65983368,
-36.23756468,
22.16806964
],
[
31.16150973,
-42.50812382,
-42.4863724
],
[
2.09315532,
-4.88570558,
-3.12094407
],
[
24.69816663,
37.30899667,
34.63147983
],
[
-36.81346046,
-33.85641955,
15.44708642
],
[
-15.33225573,
52.90675607,
-33.96812284
],
[
14.30814678,
-22.58933265,
-12.5505707
],
[
1.51668565,
-44.07173387,
-38.03474692
],
[
-85.29536652,
78.66359365,
-63.02647978
],
[
-15.6134522,
-15.12184804,
-37.80578515
],
[
-34.04921032,
34.60313073,
13.25347101
]
] |
[] | null | null | null | null | null | null | 132.043923
| 53.270912
| null |
CO_7224939079596139100407686
|
7224939079596139100407686643990268710604227742460453053168934289514439845063132369273240435978585140737115213363766505341630511371927003614496059923156946
|
2508193509553325336694581532404190462184732485132393232371038281980790006261674300242798161554307069635273279431045842130814422477766684623737078675257767
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.30782498,
6.92332301,
2.56839999
],
[
4.43309102,
2.43502102,
1.942678
],
[
1.35563601,
7.19172399,
2.50409897
],
[
1.67055601,
2.27396,
2.26916602
],
[
3.08452201,
4.437525,
4.33808799
],
[
3.05689901,
0.01649202,
0.136431
],
[
5.84354901,
4.66087701,
4.61165802
],
[
5.89623903,
9.16564202,
0.16319599
],
[
4.30813598,
5.32279202,
0.86217003
],
[
4.47026498,
1.01532599,
0.81370199
],
[
1.61964402,
0.821645,
1.08400901
],
[
4.44821401,
8.52004102,
3.74388401
],
[
4.47241498,
4.029156,
3.353615
],
[
1.433072,
8.50075298,
3.85023001
],
[
1.22669399,
3.576498,
3.51371397
],
[
2.87548298,
6.13941799,
3.32201899
],
[
3.17430201,
1.320691,
3.309864
],
[
5.91703998,
6.309754,
3.57152299
],
[
2.987985,
8.09493499,
1.766817
],
[
3.03827801,
2.98728897,
1.17702901
],
[
5.88962399,
8.06857397,
1.67659599
],
[
0.179978,
2.94803699,
1.171586
]
] |
[
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_624"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6298583578400574703401350
|
6298583578400574703401350039139804564450663906897455914421778321773428789841564582365902542725199247282265937904092585447402779203570375077607806471360023
| 2025-04-16T20:16:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.030247
|
[
[
-8.9732838,
-45.96538157,
-16.25012544
],
[
-37.54314276,
-20.80446382,
97.52553322
],
[
-9.04836137,
8.0986655,
29.44880795
],
[
23.17097249,
-68.86154545,
46.25887079
],
[
102.46640472,
-4.88548163,
-53.59628661
],
[
-25.05219492,
45.81993508,
-10.74455183
],
[
-88.68186324,
31.72567986,
-92.97998221
],
[
19.07586624,
28.49238869,
-2.37420486
],
[
31.60015864,
-16.08918179,
-5.91247308
],
[
40.02031278,
-19.77701767,
-9.69697714
],
[
-22.14486976,
49.71132219,
40.81338863
],
[
-13.21982576,
5.37716281,
-14.22493953
],
[
-5.22246689,
-18.5184478,
48.68255357
],
[
25.33062781,
27.92961097,
35.56384586
],
[
-34.1840577,
39.62280913,
14.71227586
],
[
-14.06474447,
-16.03378485,
-62.08564121
],
[
2.13243959,
3.60336929,
-45.77762818
],
[
-11.30871488,
29.66751348,
-26.94679421
],
[
45.77482268,
-19.27422636,
34.8927788
],
[
23.06595776,
26.47240805,
-24.45782859
],
[
-54.17542191,
-7.7607009,
-40.5932213
],
[
-58.8090287,
-14.71686561,
28.37309424
],
[
35.94770654,
4.32112266,
-14.52142989
],
[
33.84270665,
-48.15488343,
43.89094169
]
] |
[] | null | null | null | null | null | null | 132.349041
| 60.10345
| null |
CO_3689160634125941376144233
|
3689160634125941376144233867521763271476325681912526167924240252192996447206464364954628393897294183325428121304410730138295612587395460129009016122836157
|
11193854695249020099926497073673364619902528062748681416770135176059111310950955473152022215664438949969937898603548285780716673708891342623152703795340629
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45106998,
7.05771202,
2.48192602
],
[
4.43856499,
2.21684003,
2.23506701
],
[
1.479509,
6.95898998,
2.26179802
],
[
1.40440102,
2.592327,
2.11657602
],
[
2.834374,
4.715225,
0.11083898
],
[
3.02451702,
9.13545998,
4.597092
],
[
5.88184498,
4.574006,
0.07516402
],
[
0.01116601,
0.03027402,
0.08851098
],
[
4.306203,
5.62267301,
0.894344
],
[
4.44450601,
0.91416598,
0.84762601
],
[
1.43411602,
5.43435502,
0.94046598
],
[
1.570234,
0.90522098,
0.91950299
],
[
4.64221801,
8.55129502,
3.57178001
],
[
4.445302,
3.65349599,
3.62931798
],
[
1.69238103,
8.10528199,
3.788373
],
[
1.46184898,
3.64884801,
3.93808698
],
[
2.92640602,
6.06425301,
3.37488803
],
[
3.13931699,
1.24420398,
3.27165899
],
[
5.88779002,
6.06134201,
3.06483699
],
[
0.10352702,
1.40303701,
3.17006098
],
[
3.14911699,
7.99100802,
1.56923201
],
[
3.135883,
3.22979397,
1.33190501
],
[
5.88545,
7.89328602,
1.402636
],
[
5.79856201,
3.37811199,
1.39108501
]
] |
[
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_267"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6293544736822501237155708
|
6293544736822501237155708696610829833138231136895129367616816666735774913647221095602402729350062973628993445605392098129478259999288107445593407985162054
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,912.562623
|
[
[
6.10327715,
-25.58709241,
21.26897116
],
[
-6.10327715,
25.58709241,
-21.26897116
],
[
6.08338644,
25.58709948,
-21.27760452
],
[
-6.08338644,
-25.58709948,
21.27760452
],
[
6.10327715,
-25.58709241,
-21.26897116
],
[
-6.10327715,
25.58709241,
21.26897116
],
[
-6.08338644,
-25.58709948,
-21.27760452
],
[
6.08338644,
25.58709948,
21.27760452
],
[
31.66059295,
37.57310114,
-12.51919897
],
[
-31.66059295,
-37.57310114,
12.51919897
],
[
-31.66369233,
37.58098591,
-12.52846227
],
[
31.66369233,
-37.58098591,
12.52846227
],
[
-31.66059295,
-37.57310114,
-12.51919897
],
[
31.66059295,
37.57310114,
12.51919897
],
[
31.66369233,
-37.58098591,
-12.52846227
],
[
-31.66369233,
37.58098591,
12.52846227
],
[
-4.83421266,
-3.21844491,
3.12355391
],
[
4.83421266,
3.21844491,
-3.12355391
],
[
-4.85891679,
3.21775238,
-3.12954259
],
[
4.85891679,
-3.21775238,
3.12954259
],
[
-4.83421266,
-3.21844491,
-3.12355391
],
[
4.83421266,
3.21844491,
3.12355391
],
[
4.85891679,
-3.21775238,
-3.12954259
],
[
-4.85891679,
3.21775238,
3.12954259
]
] |
[] | null | null | null | null | null | null | 50.713729
| 30.380665
| null |
CO_4119571376577544029569696
|
411957137657754402956969645024558232215231734368327047719366520634010145962997807142228056473075291662389949250375717388815633287322467964187134389745927
|
1766317254776402948486334240056686512870994995277287382738213598303990230055756855891109764909612025009784142864185086421393151733299296304236760169259836
|
[
[
6.82034806,
0,
0
],
[
0.00003394,
6.56758762,
0
],
[
0,
0,
11.65477775
]
] |
[
[
2.47206828,
3.89194628,
4.32383952
],
[
4.34831372,
2.6756412,
7.33093862
],
[
5.88212345,
2.67564346,
1.503503
],
[
0.93825862,
3.89194435,
10.15127535
],
[
2.47205138,
0.6081526,
1.50354975
],
[
4.34833069,
5.95943508,
10.1512286
],
[
0.93824165,
0.60815021,
7.33089194
],
[
5.88214036,
5.95943754,
4.32388628
],
[
2.1586952,
2.31255917,
5.94734403
],
[
4.66168688,
4.25502832,
5.70743412
],
[
1.25154271,
2.31258573,
0.11999247
],
[
5.56883943,
4.25500182,
11.53478541
],
[
4.6616699,
0.97123444,
0.11995469
],
[
2.15871217,
5.59635304,
11.53482319
],
[
5.56882246,
0.97120795,
5.94738188
],
[
1.25155948,
5.5963796,
5.70739633
],
[
0.24781978,
3.99477911,
3.14824631
],
[
6.57256229,
2.57280844,
8.50653184
],
[
3.65799985,
2.57274732,
2.67917982
],
[
3.16238215,
3.99484024,
8.97559819
],
[
0.24780281,
0.71098523,
2.67914257
],
[
6.5725792,
5.85660232,
8.97563538
],
[
3.16236525,
0.71104636,
8.50656903
],
[
3.65801682,
5.85654112,
3.14820912
]
] |
[
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_3781"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6294412227456250294132921
|
6294412227456250294132921680272271219611148784239958886479152701248537200356465810645927295181247818869135652183153180431733457500120220978707113547917758
| 2025-04-16T17:26:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.182816
|
[
[
-11.85885754,
-57.89853327,
-18.86581557
],
[
11.64601498,
-30.8210474,
-29.80063267
],
[
0.12498952,
-22.45152603,
17.86644558
],
[
1.37861997,
-20.33801142,
-6.78043793
],
[
-6.38150704,
58.98508419,
-19.51152788
],
[
14.40633335,
39.59017832,
51.06493028
],
[
3.42481579,
41.92810006,
-5.60573301
],
[
-20.4468673,
36.84852614,
58.30988943
],
[
15.21626366,
-28.16975281,
-19.78465754
],
[
-3.38935147,
-19.73475975,
5.68679246
],
[
-8.74198511,
17.59789151,
6.23316389
],
[
-4.88259233,
5.1871076,
12.87055483
],
[
-7.43944328,
-17.16326554,
6.57063188
],
[
-1.93671026,
-13.39686767,
-3.02018303
],
[
30.9252017,
-12.89849113,
-20.34994007
],
[
-9.84895845,
-19.4320075,
-41.22754347
],
[
-6.66660753,
9.41563372,
-31.12104314
],
[
-36.20615104,
-1.30252088,
5.14925031
],
[
7.83099988,
7.81177395,
26.61388086
],
[
7.02028616,
56.99756673,
-37.95751448
],
[
-10.19424835,
10.75582306,
-21.59465037
],
[
-17.78938103,
-8.81646812,
44.39278142
],
[
26.55046608,
0.61277375,
-16.68871121
],
[
27.25867669,
-33.30719337,
37.55005527
]
] |
[] | null | null | null | null | null | null | 71.943947
| 39.322214
| null |
CO_1238652150240473244174027
|
12386521502404732441740277102349670503611631233050436791846000487372252860025516484541327878681831748428110741232196704370959019026604692282951669540104087
|
6986642485812130997916612748152088348959108335609959268812103923695403222161204485227355262465825246433848819901606369182635802498744578603571550912101227
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.47056497,
7.05315702,
2.47017898
],
[
4.46983302,
2.38217902,
2.42623202
],
[
1.46994999,
6.96914601,
2.21092901
],
[
1.532683,
2.34007202,
2.26131399
],
[
2.94076498,
4.537505,
0.02964297
],
[
2.97717597,
9.20802901,
4.59358397
],
[
5.852756,
4.66366302,
0.09621898
],
[
0.04139801,
9.276801,
4.53818398
],
[
4.41734001,
5.64491201,
0.945785
],
[
4.39664701,
0.983277,
0.78520098
],
[
1.50864698,
5.49374602,
0.952149
],
[
1.52240501,
0.98046199,
0.807201
],
[
4.46091802,
8.477056,
3.71181598
],
[
4.47014798,
3.79840398,
3.70459101
],
[
1.39756601,
8.301788,
3.85403099
],
[
1.50157299,
3.70581802,
3.83771597
],
[
2.96581099,
6.12067199,
3.38772603
],
[
3.03311699,
1.41815899,
3.11982703
],
[
5.91467,
5.99979801,
3.11599102
],
[
0.035195,
1.26540298,
3.17187198
],
[
2.96504199,
7.91672101,
1.50366102
],
[
3.05009602,
3.17268898,
1.30288498
],
[
5.86395001,
7.964578,
1.52859299
],
[
5.83256403,
3.297542,
1.345901
]
] |
[
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_384"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6300853350080755808947445
|
630085335008075580894744516870339237230115125631357703240930099751403501812709609024918590078707879104476542415413616880928804773259295857174829326487318
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.609817
|
[
[
-26.55595136,
25.70530248,
20.15008986
],
[
-7.68178924,
-9.28914704,
-6.84187253
],
[
28.10083208,
12.25177145,
-6.56754666
],
[
8.86180419,
-26.67273392,
10.07787859
],
[
21.43473531,
0.53738814,
-10.9378324
],
[
-17.45373212,
1.74977539,
9.30118073
],
[
-17.36376638,
-12.43436149,
-19.60669889
],
[
10.20965435,
12.64616158,
-32.55749465
],
[
16.81188165,
-1.99811003,
31.10940129
],
[
11.28906935,
22.3843471,
37.36787776
],
[
-4.45175826,
-4.98091169,
-10.24079506
],
[
6.00971515,
-18.91458681,
-21.80579249
],
[
2.7440729,
4.15123082,
33.25468601
],
[
-9.09179456,
14.69102812,
19.23649505
],
[
3.10229883,
2.15936144,
-5.82821629
],
[
20.6329276,
-3.23228381,
-27.49040913
],
[
-10.07271522,
-25.32614338,
2.36165334
],
[
-10.9893675,
2.27629829,
-6.23836916
],
[
9.88932735,
22.84588105,
-12.30824569
],
[
-6.53679779,
4.27088908,
7.38651604
],
[
-2.51089201,
-1.24338782,
2.22908001
],
[
-22.53877008,
-1.89101718,
2.20178018
],
[
4.6290731,
-4.07958133,
1.92447357
],
[
-8.46806469,
-15.60716964,
-16.17783213
]
] |
[] | null | null | null | null | null | null | 44.998449
| 24.377405
| null |
CO_7866787429505772741167735
|
7866787429505772741167735328953605493605986824223166834176046750103955859704351481608059876062137855722257930085084591090635236066847289573014717262132139
|
11773144465605312169586715513028381307180818375235215164277168340771140370968778545034836325043364536029417054922794620366833903907245613775429011613549915
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81200002,
6.53697599,
1.207999
],
[
3.80251701,
2.85704898,
1.22625202
],
[
-0.00961801,
6.70568998,
1.22119001
],
[
-0.03002398,
2.925283,
1.20694901
],
[
5.70295322,
2.86959524,
3.67028683
],
[
5.75163224,
-0.95313078,
3.61690179
],
[
1.92213322,
2.84977422,
3.64259081
],
[
1.90263722,
-1.01517279,
3.70961783
],
[
3.631989,
4.73575199,
0.71379899
],
[
3.69435403,
0.85714099,
0.71460302
],
[
0.03954801,
4.79812903,
0.77587201
],
[
-0.03236099,
1.00422798,
0.82366698
],
[
5.78738224,
4.76065423,
3.8927848
],
[
5.73271225,
0.92249724,
3.97652081
],
[
1.82236125,
4.6983172,
4.05835479
],
[
1.7991102,
0.92568823,
4.18088181
],
[
3.84410023,
3.02041521,
3.2451598
],
[
3.82083421,
-1.03436779,
3.23830484
],
[
-0.02455076,
2.64370821,
3.19577179
],
[
0.02082625,
-0.99234578,
3.14572983
],
[
5.6968,
6.64857,
1.57583699
],
[
5.73100502,
2.94764402,
1.56724003
],
[
1.892931,
6.69672302,
1.62190398
],
[
1.93284001,
2.99098501,
1.71794097
]
] |
[
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_5269"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6297063421055419185951849
|
6297063421055419185951849119054118732106131105192266726855714362585513199145377292296689863028255617245388569874724001266566281717331598451763172135815565
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.2222
|
[
[
-3.34307769,
-40.75263948,
121.44738677
],
[
-20.94179479,
31.51460767,
-60.39319368
],
[
5.3463089,
-45.11953931,
31.57291514
],
[
9.39877953,
15.03852868,
16.80519336
],
[
-51.65805115,
33.8722661,
-9.74954056
],
[
-44.67629386,
-42.79002697,
-2.66999562
],
[
15.70478232,
4.43324581,
-61.13343345
],
[
23.93472017,
7.35892261,
79.76421421
],
[
2.09710805,
4.35378149,
-8.47069549
],
[
-3.79268298,
-19.38110915,
-35.02775217
],
[
24.44920911,
31.00808731,
-77.9164694
],
[
31.407228,
34.90373519,
5.6930753
],
[
22.62266306,
-32.00669457,
5.39380012
],
[
20.39910343,
-33.35178113,
-53.07653607
],
[
10.67208383,
21.70466763,
8.10100921
],
[
-68.06449539,
13.68487161,
-51.72385154
],
[
42.92763087,
19.84625323,
77.79297705
],
[
24.34313097,
-9.74920477,
-53.74546242
],
[
-38.02718406,
4.31293693,
84.80409107
],
[
5.45708183,
-32.24582224,
2.41743504
],
[
-26.34265409,
8.62792396,
-7.72131133
],
[
-19.85276682,
0.04991874,
36.36556949
],
[
37.93918407,
24.68707745,
-48.52943183
]
] |
[] | null | null | null | null | null | null | 128.146095
| 59.38837
| null |
CO_2087184885747040933388021
|
2087184885747040933388021926085640498794199718341117389815246492960704412265735402979156084153613737467065814298926675984073034772386601253816435770357903
|
646308868734036518432865181762488999806550330431797354786342440939198810106063886892392474243388410910173701268819572661917842842633710003507693938518061
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.90655298,
3.23835199,
3.38955798
],
[
3.354765,
2.24177798,
5.79498699
],
[
4.34456898,
2.13396298,
1.58055301
],
[
0.79735798,
3.340086,
7.81046401
],
[
2.06731798,
0.16571201,
1.28397298
],
[
3.405494,
5.204664,
7.87834798
],
[
0.69387399,
0.561844,
5.78631102
],
[
4.53010599,
4.95568499,
3.384247
],
[
1.66643102,
1.92145201,
4.81699203
],
[
3.55293998,
3.72944499,
4.68712002
],
[
4.79229897,
2.98883698,
0.17538199
],
[
3.55398002,
0.54225999,
0.23649302
],
[
1.516437,
4.88328502,
8.98329701
],
[
4.22366701,
0.87185598,
4.75362802
],
[
0.85657101,
4.64828799,
4.53423098
],
[
0.22299699,
3.16506099,
2.81654702
],
[
4.99143001,
2.08250002,
6.64398098
],
[
2.57173,
1.89386701,
2.336963
],
[
2.58535499,
3.52036399,
6.943673
],
[
0.25504301,
0.68611799,
2.014091
],
[
5.13177798,
4.81597098,
7.140684
],
[
2.53059599,
0.64825801,
6.649407
],
[
2.71718198,
4.67730998,
2.64209702
]
] |
[
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_2814"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6299917567788063217838615
|
6299917567788063217838615233465290355339326994800065027104854329771178045069869302642084958574609284507175599679082479364078572802910628438535431971018142
| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.605443
|
[
[
21.83377804,
-5.25150879,
-5.20417867
],
[
-55.61132784,
-2.55929263,
-4.5941266
],
[
-16.01392925,
-2.14995855,
-52.14170741
],
[
51.58759815,
-4.74966906,
-14.85339901
],
[
-20.81863143,
-8.25843361,
55.95235698
],
[
-31.11168188,
-10.04657678,
-3.09796133
],
[
11.43614608,
51.01571087,
-6.00601413
],
[
21.2856014,
-3.9170216,
16.80040062
],
[
-22.06555238,
-16.88504245,
-33.95374543
],
[
6.15749148,
-22.88210104,
-8.81709072
],
[
5.7510399,
-7.54529774,
-18.68454066
],
[
-22.41774772,
-14.93151283,
-12.99650981
],
[
14.4439667,
2.11676773,
61.73350193
],
[
35.54131783,
40.74038211,
25.20814311
],
[
8.3827306,
-21.88842612,
-9.04259637
],
[
-35.78090701,
8.66225494,
-19.41357913
],
[
12.60032863,
-36.45093868,
14.08525777
],
[
2.93402307,
35.82857999,
-11.3291022
],
[
-7.37572074,
8.47578864,
14.42569208
],
[
-10.74669282,
-13.48517542,
38.13084176
],
[
27.1312387,
5.23128937,
-18.12612139
],
[
11.55271911,
21.3281181,
-29.26198519
],
[
-8.69578127,
-2.3979223,
21.18646352
]
] |
[] | null | null | null | null | null | null | 63.436063
| 39.275569
| null |
CO_1872345169711250385019326
|
1872345169711250385019326317707768699522475675735823469816385366416903406793809469954004852134136352423329473574383044258182209509799896434587667433916496
|
518050698760916062148997895876618334099396918034063009827728182513726088087330283625732006528022155985723646933837838385650551263336316883520080694057671
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52631898,
6.94742799,
2.27957499
],
[
4.52163201,
2.36327501,
2.31231302
],
[
1.58644101,
7.103825,
2.33894402
],
[
1.42347199,
2.33441802,
2.40179499
],
[
2.96460299,
4.616345,
0.15675299
],
[
3.03921301,
0.14429103,
4.58729999
],
[
5.89677598,
4.45887899,
4.58974199
],
[
5.92896001,
0.02228101,
4.59962099
],
[
4.53085901,
5.46661102,
1.06504399
],
[
4.40079999,
1.03138699,
0.84294602
],
[
1.50868598,
5.57351102,
1.05877001
],
[
1.51163397,
0.95135999,
0.89644801
],
[
4.28299101,
8.50449998,
3.40702099
],
[
4.26074498,
3.554968,
3.74624298
],
[
1.38568,
8.45973402,
3.72290002
],
[
1.60925098,
3.67533799,
3.87072399
],
[
2.88833299,
1.500913,
3.18618898
],
[
5.779211,
5.833367,
3.33553401
],
[
5.89103197,
1.34968298,
3.15594798
],
[
2.96284998,
7.81195201,
1.21629698
],
[
2.83286801,
3.30831001,
1.52474302
],
[
5.929153,
7.82247999,
1.49183899
],
[
0.00152202,
3.16874798,
1.35222499
]
] |
[
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_719"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6301044887168358029168936
|
6301044887168358029168936698256889819593531830690447793768151414843071489974160874803919003928477286739432267540408620123454216670831899358999991469969311
| 2025-04-16T18:52:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.394438
|
[
[
-0.00116138,
-0.42396373,
-0.03581427
],
[
-0.14821715,
0.31938956,
0.32860361
],
[
0.00115431,
-0.80487878,
-0.49957302
],
[
-0.33220667,
-0.07136948,
0.08022706
],
[
0.00147622,
-0.09463249,
-0.39652405
],
[
0.14852519,
0.31981624,
0.33235361
],
[
0.00607277,
0.17478227,
0.13740798
],
[
0.32888361,
-0.0737902,
0.08196913
],
[
0.37051867,
0.00556908,
0.81817182
],
[
0.00247678,
-0.63727488,
-0.69220297
],
[
-0.18821517,
-0.15023923,
-0.08602689
],
[
0.00042667,
0.44591108,
-0.01348896
],
[
-0.37724913,
0.00579303,
0.81626185
],
[
0.00225283,
0.03121064,
-0.11105973
],
[
0.18768346,
-0.15040713,
-0.07835192
],
[
0.00297339,
-0.67826638,
0.51064805
],
[
-0.00164411,
-0.06312797,
0.06120385
],
[
0.17652434,
0.23411833,
-0.00144819
],
[
-0.19103481,
-0.03314156,
-0.33215769
],
[
-0.00103539,
0.38755463,
-0.70471939
],
[
-0.17672026,
0.23334852,
0.00121744
],
[
-0.00037089,
0.17865118,
-0.0945065
],
[
0.1882783,
-0.03326048,
-0.3340467
],
[
-0.02280096,
-0.11436211,
0.14756653
],
[
-0.00143431,
-0.09816562,
-0.10560249
],
[
-0.12442978,
0.22494592,
0.39084312
],
[
-0.00005606,
0.19614919,
0.74766276
],
[
0.02317186,
-0.11653793,
0.14680407
],
[
0.00093063,
0.03491166,
0.52659991
],
[
0.125983,
0.22773046,
0.38866023
],
[
0.00032871,
-0.11499178,
0.04038986
],
[
-0.50694703,
0.05311608,
-0.52856566
],
[
-0.00036382,
0.26201952,
0.09697621
],
[
-0.21111437,
-0.19167836,
0.02500481
],
[
-0.0017701,
0.3923822,
-0.16314042
],
[
0.50503707,
0.05576783,
-0.52902744
],
[
0.00221773,
0.19901074,
0.15213532
],
[
0.21349999,
-0.19254613,
0.02646008
],
[
-0.13972366,
-0.13548386,
0.51195638
],
[
-0.00081144,
0.0849564,
-0.09098726
],
[
-0.2783001,
0.14096913,
-0.22643628
],
[
-0.00276359,
0.01321603,
-0.72175535
],
[
0.13803765,
-0.13654728,
0.51339776
],
[
0.00200793,
-0.23149461,
-0.34842438
],
[
0.280077,
0.14151472,
-0.22869619
],
[
-0.00016082,
0.18330379,
-0.55995835
]
] |
[] | null | null | null | null | null | null | 0.947314
| 0.442901
| null |
CO_1151578191822694279794720
|
11515781918226942797947202685285835510474964130410485076917875007839921013474446026377525920083801606794091317970498165508528987989078248967285758207707647
|
5956086518007139398316240549570335542122535955158264458488213595885103580881604632563366942102044579608378274896353551107431288598616644912548858575835609
|
[
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] |
[
[
1.90152595,
4.71690238,
6.0619485
],
[
3.8318732,
6.66137695,
1.18970718
],
[
1.90152633,
0.96498449,
5.92102652
],
[
3.79855549,
2.84408298,
1.24694099
],
[
-1.90166544,
4.79696054,
6.0684648
],
[
-0.02885319,
6.6613108,
1.18974816
],
[
-1.90169431,
0.95720797,
6.13258603
],
[
0.00435299,
2.84405738,
1.24699128
],
[
3.8868392,
0.94730064,
8.54347712
],
[
5.70478444,
2.83120036,
3.66875344
],
[
3.78438408,
-2.83489001,
8.48547308
],
[
5.70475011,
-0.94199221,
3.6450341
],
[
-0.08364178,
0.94738604,
8.5434814
],
[
1.90162486,
2.90914844,
3.68913642
],
[
0.01903436,
-2.83480641,
8.48542607
],
[
1.90156905,
-0.96959386,
3.48819375
],
[
1.90163144,
2.84886375,
5.64590218
],
[
3.85212076,
4.74877876,
0.80527922
],
[
3.77019389,
0.95453337,
0.76205883
],
[
-1.90153181,
2.82331485,
5.7307861
],
[
-0.04908279,
4.74875501,
0.80530917
],
[
-1.90153882,
-0.93653348,
5.66986994
],
[
0.03297344,
0.95450678,
0.76211881
],
[
3.65268391,
2.82788251,
8.85881775
],
[
5.7047093,
4.75066615,
4.09580087
],
[
3.70122211,
-0.92911324,
8.91324809
],
[
5.70469437,
0.95033567,
4.09913149
],
[
0.15058168,
2.82791585,
8.85883208
],
[
1.90147379,
4.83424298,
4.0697787
],
[
0.10206481,
-0.9290746,
8.91328083
],
[
1.9015197,
0.8734299,
4.03534688
],
[
3.79095656,
2.85446752,
3.25911155
],
[
1.90164331,
-2.80950647,
8.06021876
],
[
3.81814539,
-0.95215698,
3.18028513
],
[
-1.90155002,
1.00029184,
8.113496
],
[
0.0121425,
2.85440629,
3.25913983
],
[
-1.90154579,
-2.87935386,
8.08035137
],
[
-0.01503601,
-0.95215321,
3.18032362
],
[
3.78457564,
4.86668265,
6.46120466
],
[
5.70469627,
6.69909651,
1.62808027
],
[
3.66595426,
0.77901744,
6.54522107
],
[
5.70469342,
2.80745271,
1.69442987
],
[
0.01860949,
4.86668491,
6.46125477
],
[
1.9015534,
6.62966839,
1.52797663
],
[
0.13724741,
0.77898675,
6.5453307
],
[
1.90153903,
2.8827332,
1.63074558
]
] |
[
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_7789"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6303908115193275896515038
|
6303908115193275896515038141812517405591074816696966183683787331416451317258871737133761620098725887385870596926534516484707220384896184425947174303049785
| 2025-04-16T15:44:18
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.0259
|
[
[
88.89420893,
-25.95926933,
-19.76906977
],
[
2.04681161,
17.99119019,
87.08506972
],
[
-77.15370159,
29.26908627,
-14.70506267
],
[
19.30154686,
-15.1586977,
-32.12672372
],
[
-31.92902837,
-61.24301017,
-57.81191861
],
[
-35.37191552,
33.31215401,
12.70006135
],
[
39.75721569,
53.9470196,
-32.69567217
],
[
33.26396319,
-40.47016271,
37.23789305
],
[
-18.10901549,
1.89147188,
44.12072226
],
[
-1.50791215,
-53.20466687,
-9.59072403
],
[
-27.16489782,
-0.19262995,
49.89073584
],
[
11.32195213,
-47.79809862,
15.54962463
],
[
6.79394784,
89.84440849,
19.78288064
],
[
-28.92179552,
3.92065976,
-6.30294532
],
[
-7.95412841,
53.17119659,
13.08911315
],
[
21.53343944,
-54.43246012,
-40.6673473
],
[
-8.84597152,
-16.01236895,
7.92180537
],
[
-31.16538572,
18.57359276,
-34.63416641
],
[
-51.50077369,
14.38700946,
-30.20225695
],
[
-53.02684128,
-27.8545821,
-21.00102554
],
[
25.72571782,
-15.44197231,
15.02829312
],
[
24.23173517,
17.9432723,
12.78163156
],
[
42.01391008,
-1.58105881,
-34.44495068
],
[
57.76690418,
25.09790896,
18.76404689
]
] |
[] | null | null | null | null | null | null | 94.693612
| 59.467991
| null |
CO_1131517062968831425205919
|
11315170629688314252059198621413487644395389484315828058361472460506926209272319215595094635739600996615335473303955304716892195055443806131931961753213231
|
9047231973870651842633615578647203295139545415632415657127096650337009759978284245454706918083994780092215964656527750913011708376742473011669700324452471
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.60364902,
6.74750498,
1.30319502
],
[
3.794447,
2.91944702,
1.157941
],
[
0.15015801,
6.67671001,
1.20348602
],
[
-0.08613402,
2.75831498,
1.18169402
],
[
5.74522422,
2.84482922,
3.7363118
],
[
5.84919321,
-1.09717177,
3.47737881
],
[
1.79725522,
2.79750622,
3.6510778
],
[
1.88726325,
-0.92842476,
3.76224683
],
[
3.87633702,
4.87003802,
0.70887002
],
[
3.725301,
1.044207,
0.85449801
],
[
0.28656398,
4.82207901,
0.71831801
],
[
-0.11938001,
0.88940101,
0.58389502
],
[
5.99096821,
4.60849021,
3.80716684
],
[
5.82435823,
0.9258582,
4.1086098
],
[
1.71214421,
4.75777021,
4.04045383
],
[
1.83015724,
1.05359524,
4.17629379
],
[
3.77916225,
3.08606822,
3.13289882
],
[
3.8520462,
-1.13702675,
3.31880783
],
[
0.03322323,
2.66078222,
3.32979382
],
[
0.1184332,
-0.68099677,
3.25808882
],
[
5.68827501,
6.76142499,
1.585903
],
[
5.617872,
2.67318402,
1.51995899
],
[
1.84119498,
-0.69088397,
1.82059199
],
[
1.67182498,
2.54532998,
1.56536399
]
] |
[
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_5203"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6281413606804780924642677
|
6281413606804780924642677954685595318664673129277843337466067387788303130573932678437566068560118354073260032141230813659303853775663101048525280150890925
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,953.406545
|
[
[
7.22854578,
-37.8771266,
21.23446522
],
[
-7.22854578,
37.8771266,
-21.23446522
],
[
-12.45344755,
-5.85182897,
0.03928426
],
[
12.45344755,
5.85182897,
-0.03928426
],
[
7.22854578,
-37.8771266,
-21.23446522
],
[
-7.22854578,
37.8771266,
21.23446522
],
[
12.45344755,
5.85182897,
0.03928426
],
[
-12.45344755,
-5.85182897,
-0.03928426
],
[
32.16923335,
37.01383559,
-11.4372095
],
[
-32.16923335,
-37.01383559,
11.4372095
],
[
-15.50382678,
6.06315314,
14.51256551
],
[
15.50382678,
-6.06315314,
-14.51256551
],
[
-32.16923335,
-37.01383559,
-11.4372095
],
[
32.16923335,
37.01383559,
11.4372095
],
[
15.50382678,
-6.06315314,
14.51256551
],
[
-15.50382678,
6.06315314,
-14.51256551
],
[
5.34819112,
14.80251453,
18.01676889
],
[
-5.34819112,
-14.80251453,
-18.01676889
],
[
17.76132582,
19.37556129,
1.50102087
],
[
-17.76132582,
-19.37556129,
-1.50102087
],
[
5.34819112,
14.80251453,
-18.01676889
],
[
-5.34819112,
-14.80251453,
18.01676889
],
[
-17.76132582,
-19.37556129,
1.50102087
],
[
17.76132582,
19.37556129,
-1.50102087
]
] |
[] | null | null | null | null | null | null | 50.355669
| 30.078649
| null |
CO_6172042272819178736531390
|
6172042272819178736531390697337647013166329323540972317772791592271072518950476258762428767274630830834704067140997895567296830157058320142213511037287727
|
11479222130695622219231480358326425331346836369028584969716634076274593117783702187693751098399436636876625682867744026250332977390301563735032647052611387
|
[
[
5.57956278,
0,
0
],
[
0.88579902,
5.87190479,
0
],
[
0,
0,
10.01455023
]
] |
[
[
2.5472468,
3.47968528,
3.71532674
],
[
3.91811492,
2.39221934,
6.29922372
],
[
5.1728881,
2.39222133,
1.29190844
],
[
1.29247364,
3.47968353,
8.72264213
],
[
2.10434742,
0.54373299,
1.2919486
],
[
4.36101432,
5.3281718,
8.72260197
],
[
0.84957422,
0.54373084,
6.29918356
],
[
5.61578752,
5.32817396,
3.7153669
],
[
2.07787172,
2.06759743,
5.11034838
],
[
4.38749001,
3.8043072,
4.90420203
],
[
1.33575562,
2.06762116,
0.1031054
],
[
5.12960617,
3.80428352,
9.91144477
],
[
3.94459061,
0.86835474,
0.10307292
],
[
2.52077112,
5.00354989,
9.91147726
],
[
4.68670677,
0.86833105,
5.11038091
],
[
1.77865491,
5.00357363,
4.90416954
],
[
0.74151158,
3.57162535,
2.70517991
],
[
5.72385014,
2.30027922,
7.30937055
],
[
3.33950841,
2.30022461,
2.30212718
],
[
3.12585331,
3.57167996,
7.71242311
],
[
0.29861218,
0.63567289,
2.30209515
],
[
6.16674954,
5.23623168,
7.71245508
],
[
2.68295391,
0.6357275,
7.30940246
],
[
3.78240781,
5.23617707,
2.70514794
]
] |
[
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_3088"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6289822456219402366228199
|
6289822456219402366228199362551623098006739753083389491544998057829924339076639001799724320618702555261570657316883792255352579461883705764451727180808013
| 2025-04-16T18:15:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.052947
|
[
[
-6.44914774,
-24.01778756,
76.69133497
],
[
3.84470762,
8.07094608,
-17.0220164
],
[
-20.04978352,
-33.22483267,
-54.33261528
],
[
-28.19531736,
-20.34790411,
9.62003858
],
[
-39.45854243,
30.0417612,
-41.14350356
],
[
29.95349535,
0.9782828,
3.9916725
],
[
40.29817886,
-7.06703559,
-67.6299603
],
[
46.76285151,
-15.08763598,
64.57335456
],
[
-69.2058767,
-24.80782715,
-0.94167124
],
[
9.11990582,
12.62627795,
-16.59529643
],
[
4.86617896,
13.13000669,
-11.79586944
],
[
28.82568681,
28.74928703,
-36.0303682
],
[
-31.0861244,
-10.57156769,
53.26621358
],
[
-83.1685099,
45.82195688,
-18.55905426
],
[
7.49087334,
-13.48264993,
-19.7387688
],
[
-8.28634216,
48.51740522,
-8.66762102
],
[
2.83333904,
-23.56566357,
27.00711668
],
[
5.68062881,
61.74010641,
-38.38803371
],
[
13.74311623,
21.92121802,
36.58856353
],
[
48.13026339,
-28.59084112,
-39.83523182
],
[
-43.78922907,
-13.37788664,
56.21309621
],
[
60.10687602,
-0.61534114,
52.91282911
],
[
28.03277178,
-56.84028927,
-10.18421578
]
] |
[] | null | null | null | null | null | null | 96.752733
| 56.523184
| null |
CO_6673647271531756728045509
|
6673647271531756728045509121871842195102238937845867903161010630841520855750997442417499852381773254584028279911990488316630315357905070653042045593735240
|
1586928852384215801360300285990637020020497247542754623062180718319495110382386977792442178751843810364209589338116959843283924770451461154124340786404711
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.011327,
3.18869997,
3.37886199
],
[
3.33335603,
2.27635199,
5.84672201
],
[
4.37282102,
2.12724301,
1.59925398
],
[
0.85558002,
3.41752998,
7.725539
],
[
1.95802001,
0.21073801,
1.42966198
],
[
3.08652902,
5.307311,
7.81737798
],
[
0.63004298,
0.58252102,
5.88004001
],
[
4.530322,
4.85234498,
3.46642098
],
[
2.00579202,
1.87015701,
4.71030799
],
[
3.64338002,
3.51601399,
4.46605099
],
[
0.00631102,
2.58366099,
9.231007
],
[
3.33287903,
0.68173699,
0.325852
],
[
1.81365898,
4.59868699,
8.898946
],
[
4.38231001,
0.59612701,
4.815693
],
[
1.05400302,
4.69642201,
4.53111502
],
[
0.32675002,
3.14546799,
2.60814702
],
[
5.15798802,
2.465483,
6.32638298
],
[
2.70303798,
1.50428301,
2.54443101
],
[
2.48392298,
3.71975501,
6.72378699
],
[
0.03785898,
0.671695,
2.290351
],
[
5.05574399,
4.95221899,
7.09400702
],
[
2.067059,
1.13085602,
6.99093001
],
[
2.88524497,
4.58132098,
2.37618302
]
] |
[
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_2879"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6277264310242848523538011
|
627726431024284852353801163433368597229354010967312961293050575280624320005402384851895581014409178923093321270253024855549716579219812608386461301696445
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.558605
|
[
[
21.32496975,
-25.80841431,
-0.5013989
],
[
-0.5762109,
15.10581264,
39.38131678
],
[
-2.40330254,
4.80244935,
1.09110583
],
[
-55.6426993,
7.30006928,
-0.67178055
],
[
-68.10260439,
-31.33639024,
5.73735503
],
[
-0.30958067,
28.3836656,
48.4800029
],
[
39.46935868,
-57.90224109,
-30.45176005
],
[
33.50568628,
10.64680608,
-8.23773854
],
[
-23.69020519,
37.73718606,
39.25341701
],
[
-26.40273874,
-38.72431229,
-4.22039645
],
[
29.31966272,
15.28740238,
-11.44424092
],
[
1.69211147,
-37.34522374,
1.30140141
],
[
22.29923669,
12.66076294,
-31.81419061
],
[
34.95193281,
31.41217449,
-40.90641891
],
[
-17.46305828,
104.22050373,
36.79363996
],
[
-24.97569011,
-65.44150798,
-16.96070779
],
[
-3.84898225,
17.49079865,
-30.89704146
],
[
-27.66573726,
-4.83377184,
-17.4273768
],
[
18.53129294,
2.63565757,
-0.52524261
],
[
-36.3031833,
-18.03795377,
0.48049403
],
[
28.92301976,
3.68878039,
13.64501374
],
[
-1.94864599,
-21.97775539,
-6.19509
],
[
59.31537409,
10.03550882,
14.08965132
]
] |
[] | null | null | null | null | null | null | 111.895682
| 47.48001
| null |
CO_1126722069323735034982016
|
11267220693237350349820163800382032116639691759018957360046777360015918324290158339285541965125806777823571356403684205433429314806587877130715754823738046
|
9749254438499780824727746640666204300025792712114806089329436893617143599738462905183076162339610537710456103387401297349739198085128303511697474392257340
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76191297,
6.80718702,
1.23002299
],
[
3.917106,
2.87627801,
1.22697202
],
[
-0.02130102,
6.586598,
1.19048397
],
[
0.07807799,
2.71320199,
1.15073101
],
[
5.79245721,
2.7904362,
3.67843182
],
[
5.6216372,
-1.0815938,
3.54365683
],
[
1.96445322,
2.9556682,
3.69620382
],
[
1.71957523,
-0.82823378,
3.64123881
],
[
4.06819902,
4.78586698,
0.75058797
],
[
4.09024999,
1.028401,
0.68409601
],
[
-0.082996,
4.69459301,
0.90742098
],
[
-0.001148,
0.91064203,
0.70372002
],
[
5.49517024,
4.62219521,
4.14594781
],
[
5.47880025,
0.85165421,
4.1414498
],
[
1.86415625,
4.67464821,
3.80423779
],
[
1.74799925,
1.08466921,
4.14339082
],
[
3.82128624,
2.67947821,
3.24284782
],
[
3.82221023,
-0.95631177,
3.15235783
],
[
-0.05321078,
-1.08973879,
3.29675379
],
[
5.81002002,
6.88695102,
1.64838798
],
[
5.72694602,
2.77425401,
1.68785402
],
[
1.909322,
-0.60659599,
1.665065
],
[
1.75704903,
2.69825601,
1.68686398
]
] |
[
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_6302"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6278029986735888278849714
|
6278029986735888278849714384648853011569952736244059215741653628680886220077250749553053828734238944650776113458894227253763998858466550156290646540043121
| 2025-04-16T21:35:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,884.753985
|
[
[
7.7844393,
-9.82249837,
74.48361482
],
[
-7.7844393,
9.82249837,
-74.48361482
],
[
7.78532775,
9.82729084,
-74.49457801
],
[
-7.78532775,
-9.82729084,
74.49457801
],
[
7.7844393,
-9.82249837,
-74.48361482
],
[
-7.7844393,
9.82249837,
74.48361482
],
[
-7.78532775,
-9.82729084,
-74.49457801
],
[
7.78532775,
9.82729084,
74.49457801
],
[
24.1341995,
29.84172214,
-68.0441361
],
[
-24.1341995,
-29.84172214,
68.0441361
],
[
-24.12657351,
29.84628358,
-68.06367687
],
[
24.12657351,
-29.84628358,
68.06367687
],
[
-24.1341995,
-29.84172214,
-68.0441361
],
[
24.1341995,
29.84172214,
68.0441361
],
[
24.12657351,
-29.84628358,
-68.06367687
],
[
-24.12657351,
29.84628358,
68.06367687
],
[
-58.71498397,
17.8186466,
-0.62367381
],
[
58.71498397,
-17.8186466,
0.62367381
],
[
-58.71344462,
-17.81849286,
0.61738417
],
[
58.71344462,
17.81849286,
-0.61738417
],
[
-58.71498397,
17.8186466,
0.62367381
],
[
58.71498397,
-17.8186466,
-0.62367381
],
[
58.71344462,
17.81849286,
0.61738417
],
[
-58.71344462,
-17.81849286,
-0.61738417
]
] |
[] | null | null | null | null | null | null | 78.138059
| 71.675974
| null |
CO_7052909657237542144867878
|
7052909657237542144867878281409517913681560237308030354306999867230060539252268470231338754843478385490424239616209527058604898834181402320241787950301409
|
11982496319069013180941301585504150139914033944889479294624959256254015359119335467858053108627684005793466325340310462498295021353827345984897542341279565
|
[
[
9.20248822,
0,
0
],
[
0.00003014,
4.19752717,
0
],
[
0,
0,
14.00546782
]
] |
[
[
3.33547708,
2.48745073,
5.19592867
],
[
5.86704088,
1.7100765,
8.80953935
],
[
7.93656368,
1.71007793,
1.80674932
],
[
1.26595427,
2.48744943,
12.19871883
],
[
3.33546221,
0.38868721,
1.80680551
],
[
5.86705574,
3.80884009,
12.19866265
],
[
1.26593941,
0.38868565,
8.80948316
],
[
7.93657855,
3.80884165,
5.19598486
],
[
2.91265613,
1.47802066,
7.14688308
],
[
6.28986183,
2.71950651,
6.85858494
],
[
1.68866279,
1.47803759,
0.14419413
],
[
7.51385523,
2.71948964,
13.86127349
],
[
6.28984703,
0.62074293,
0.1441487
],
[
2.91267093,
3.57678431,
13.86131892
],
[
7.51384043,
0.62072599,
7.14692851
],
[
1.68867746,
3.57680124,
6.85853951
],
[
0.33436587,
2.55317395,
3.7832263
],
[
8.86815208,
1.64435322,
10.22224173
],
[
4.93562169,
1.64431411,
3.21955224
],
[
4.26689627,
2.55321312,
10.78591558
],
[
0.33435107,
0.45441037,
3.21950755
],
[
8.86816688,
3.74311687,
10.78596027
],
[
4.26688147,
0.45444947,
10.22228635
],
[
4.93563649,
3.74307776,
3.7831816
]
] |
[
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_4317"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6288124960861878355469541
|
6288124960861878355469541061293316836081563289785056808593754399872552928023930850916421577294083077765531325171320705644278431808926838420841955836080932
| 2025-04-16T17:50:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.648837
|
[
[
19.68322492,
-78.63923238,
24.63385633
],
[
-19.68322492,
78.63923238,
-24.63385633
],
[
-51.5979665,
-22.14766138,
15.9488075
],
[
51.5979665,
22.14766138,
-15.9488075
],
[
19.68322492,
-78.63923238,
-24.63385633
],
[
-19.68322492,
78.63923238,
24.63385633
],
[
51.5979665,
22.14766138,
15.9488075
],
[
-51.5979665,
-22.14766138,
-15.9488075
],
[
43.17513312,
56.03793598,
-26.48777214
],
[
-43.17513312,
-56.03793598,
26.48777214
],
[
3.57889591,
-22.58969646,
35.46896874
],
[
-3.57889591,
22.58969646,
-35.46896874
],
[
-43.17513312,
-56.03793598,
-26.48777214
],
[
43.17513312,
56.03793598,
26.48777214
],
[
-3.57889591,
22.58969646,
35.46896874
],
[
3.57889591,
-22.58969646,
-35.46896874
],
[
15.3896957,
57.11198462,
53.76480727
],
[
-15.3896957,
-57.11198462,
-53.76480727
],
[
30.69054486,
39.8108077,
19.64156864
],
[
-30.69054486,
-39.8108077,
-19.64156864
],
[
15.3896957,
57.11198462,
-53.76480727
],
[
-15.3896957,
-57.11198462,
53.76480727
],
[
-30.69054486,
-39.8108077,
19.64156864
],
[
30.69054486,
39.8108077,
-19.64156864
]
] |
[] | null | null | null | null | null | null | 84.725351
| 65.789952
| null |
CO_2965376223893551754016498
|
2965376223893551754016498341404964545432437691124840387965131165479221200440437554017977325651420131608070008179006801480256700333764540760242340625755178
|
222933169676055425245456520468738447116081598817761825576635059165614176740002004922185017027324826577219940910966933312752299270271353433166060977501217
|
[
[
5.83247488,
0,
0
],
[
2.38753389,
5.73000417,
0
],
[
0,
0,
10.66262739
]
] |
[
[
3.52884204,
3.39559527,
3.95575871
],
[
4.69116682,
2.33440906,
6.7068688
],
[
6.00281723,
2.33441101,
1.37551242
],
[
2.21719168,
3.39559355,
9.28711515
],
[
2.33507521,
0.53059316,
1.37555516
],
[
5.88493369,
5.19941134,
9.28707241
],
[
1.02342471,
0.53059105,
6.706826
],
[
7.19658418,
5.19941344,
3.95580146
],
[
2.68670638,
2.01763193,
5.44105716
],
[
5.53330242,
3.7123724,
5.22157035
],
[
1.91095735,
2.01765509,
0.10977773
],
[
6.30905159,
3.71234934,
10.55284943
],
[
4.33953557,
0.84737018,
0.10974311
],
[
3.88047329,
4.88263414,
10.55288405
],
[
5.11528467,
0.84734708,
5.44109172
],
[
3.10472409,
4.88265733,
5.22153573
],
[
1.66414078,
3.48531352,
2.88024169
],
[
6.55586802,
2.24469082,
7.78238582
],
[
4.06343453,
2.2446375,
2.45110598
],
[
4.15657428,
3.48536684,
8.21152135
],
[
0.47037392,
0.62031124,
2.45107189
],
[
7.74963494,
5.10969309,
8.21155538
],
[
2.96280743,
0.62036462,
7.7824198
],
[
5.25720138,
5.10963972,
2.88020766
]
] |
[
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_3259"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6306929767971255673436913
|
6306929767971255673436913344783759091731349396537027291827972101620434091737054374768442628469876629288920868616138289518640892066300729515580924948918118
| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.357038
|
[
[
0.00931201,
-0.00931201,
0
],
[
-0.00931201,
0.00931201,
0
],
[
-0.00228086,
-0.00208494,
-60.32798105
],
[
0.00228086,
0.00208494,
60.32798105
],
[
-0.00208494,
-0.00228086,
-60.32798105
],
[
0.00208494,
0.00228086,
60.32798105
]
] |
[] | null | null | null | null | null | null | 60.327981
| 40.223044
| null |
CO_1302773341994955292020241
|
1302773341994955292020241291998404837424020943131417951225460348379793838907549370349407130712015622348895554968080571130475127724823364339707365077328544
|
12195333902320979634972815693707649854540333847478894171273698755345704992763110504199778807037856981664739448861016146233302519675908198739997702619974248
|
[
[
3.8007693,
0,
0
],
[
1.62792498,
3.43448795,
0
],
[
-2.71438312,
-1.71726674,
4.98467042
]
] |
[
[
1.22084772,
2.57599816,
1.24616755
],
[
1.49346369,
-0.85877674,
3.73850256
],
[
0.40702072,
0.85861748,
0.81196202
],
[
2.30729056,
0.85860381,
4.17270815
],
[
-0.40698648,
-0.85859586,
3.30429708
],
[
3.12129769,
2.57581711,
1.68037309
]
] |
[
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_6592"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6312178298941264051192626
|
6312178298941264051192626487224295455370829450494246463682229039873271832011374235693694862824408224310718728622113982289491815703874425404560980499827279
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.578908
|
[
[
15.55047825,
-15.81165123,
114.32181295
],
[
5.16112318,
13.19280594,
-93.45558554
],
[
-24.11071961,
-32.49196011,
-63.22759614
],
[
32.8560841,
-18.54162646,
38.06705609
],
[
-14.47009099,
-22.76905433,
-83.01203001
],
[
-23.06025562,
-3.69404851,
91.63968104
],
[
-24.91005761,
-9.79030131,
-77.75237059
],
[
6.37047391,
44.00955041,
94.24524064
],
[
-9.91561954,
-2.96174277,
-10.57318377
],
[
19.61508761,
25.44977532,
-2.0691508
],
[
5.24570868,
0.3822865,
-8.7315256
],
[
36.59921189,
28.73304836,
13.84368842
],
[
-51.46470745,
-37.6024927,
30.59491208
],
[
-16.88781284,
-15.01149498,
-37.71333556
],
[
14.44161591,
-14.10174814,
-3.53187355
],
[
-5.66359965,
9.38869799,
-25.73980134
],
[
35.32208086,
16.29261411,
55.5841121
],
[
-0.8984269,
34.04883262,
-5.58096602
],
[
17.99006391,
37.95698985,
20.73965664
],
[
38.21420302,
-55.08538563,
6.32194023
],
[
-8.80497321,
-9.51680076,
25.01766803
],
[
-56.72709562,
2.76536255,
-23.93981333
],
[
9.54721384,
25.15836423,
-55.04854277
]
] |
[] | null | null | null | null | null | null | 116.453006
| 58.453285
| null |
CO_1214882112910523493820300
|
12148821129105234938203006088912570069984775956511293472026575899556056783211782001211344854188427023102601531176583358472152650986714740671944730782703742
|
12324131381865970751076023829110670193021119701664309546745799241794666656778924366705946666128018758597107611984298662464345500329380604923420167663461992
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.85870302,
3.21192498,
3.228572
],
[
3.33454101,
2.19373302,
5.90201399
],
[
4.50365602,
2.19147301,
1.42600198
],
[
0.73956198,
3.397084,
7.920282
],
[
1.84344398,
0.58999501,
1.37194002
],
[
3.376168,
5.12970699,
7.88801499
],
[
0.77955498,
0.63018401,
5.81611799
],
[
4.42001299,
4.83391998,
3.41612501
],
[
1.67756999,
1.878497,
4.77389101
],
[
3.347708,
3.51041201,
4.50618501
],
[
0.76949098,
2.224836,
0.19985802
],
[
3.42583599,
0.86103102,
0.068395
],
[
1.830288,
4.82402902,
8.925429
],
[
4.32485099,
0.82309399,
4.84725599
],
[
0.82159001,
4.709756,
4.50814698
],
[
0.047547,
3.243464,
2.75879098
],
[
5.00285701,
2.18119798,
6.66328399
],
[
2.79189001,
1.80122501,
2.35129301
],
[
2.36455398,
3.14255598,
7.14566901
],
[
5.15876898,
0.691745,
2.16200599
],
[
5.08616602,
4.87634201,
7.07407497
],
[
2.65816602,
0.56498498,
6.652492
],
[
2.59235098,
4.73662,
2.55642799
]
] |
[
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_2516"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6312504456986600392978841
|
6312504456986600392978841405017025980867025617869223295211470361696991733804173508787270956720074857252311878609780159414236399107820993546186556974979723
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.051072
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-4.94518151,
-6.83832553
],
[
0,
4.94518151,
6.83832553
],
[
0,
4.94273983,
-6.83174908
],
[
0,
-4.94273983,
6.83174908
]
] |
[] | null | null | null | null | null | null | 8.439047
| 5.623778
| null |
CO_4113046537155958152332341
|
4113046537155958152332341421276458308509480967178613691274368925434098962238841993295448805186439207337085905336805987406974332575416709508865319002312161
|
5592345919788427635507545624287271591041725822551287256951548647361657558536290634824044096295512585633011922079854891775842699160045381442745498551834396
|
[
[
3.36436548,
0,
0
],
[
0,
4.76941319,
0
],
[
0,
-0.00006524,
5.03301712
]
] |
[
[
1.68218274,
2.3846738,
2.51650856
],
[
0,
0,
0
],
[
1.68218274,
0.9294756,
0.9808609
],
[
1.68218274,
3.83987195,
4.05215617
],
[
0,
1.45517177,
3.49737048
],
[
0,
3.31417584,
1.53564659
]
] |
[
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_1690"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6316856054742151207642112
|
6316856054742151207642112714692819075860812809877993520254124375742544545840647274187632373428251876564576504290015471122129393024441289289015064794369762
| 2025-04-16T18:49:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.100252
|
[
[
17.01722393,
-33.41851923,
35.29941976
],
[
18.46947329,
7.88984614,
-42.85889192
],
[
-60.82644847,
-29.78168647,
-46.48730085
],
[
-24.076067,
53.18940101,
23.0107777
],
[
-4.62399382,
-19.05453442,
43.24245872
],
[
-28.04810757,
21.02733188,
2.15158851
],
[
-7.96370628,
-60.02226929,
9.4821408
],
[
41.89898143,
38.62348839,
-8.20852902
],
[
26.30258614,
2.08663466,
-51.95717911
],
[
-15.92917558,
17.24795608,
-36.278514
],
[
-25.95470762,
47.2198798,
-24.94299618
],
[
-16.84181907,
38.18845643,
-5.02488366
],
[
-3.58787921,
-9.47865665,
25.35963461
],
[
2.04497158,
-10.74457986,
20.84086558
],
[
3.60755304,
16.9407262,
6.13649572
],
[
-29.24166073,
-10.99623075,
28.09792155
],
[
-60.932359,
3.94817619,
80.78760968
],
[
14.5675287,
10.01482763,
5.98440938
],
[
50.50209623,
-24.74660916,
-2.37632463
],
[
24.49887615,
-6.22683915,
51.87345403
],
[
-36.61845197,
4.38473335,
-20.1885488
],
[
61.16842213,
-16.35940092,
-69.79051115
],
[
82.66691507,
0.54276837,
14.46573227
],
[
-28.10025847,
-40.4749062,
-38.61881484
]
] |
[] | null | null | null | null | null | null | 101.266867
| 53.169399
| null |
CO_1023471916474178452721874
|
10234719164741784527218744625377155138121941317725096608750582659333854424033025936153663812424895122009739714380914101885626326003971033377211490023242488
|
7198662606437254432942014027944105472959035638836482041226011549406129482144779580828279935900509156315753233534281921715158580674983762520528773442018218
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.654306,
6.76198502,
1.30854897
],
[
3.776021,
3.03506902,
1.28745301
],
[
0.09231402,
6.548238,
1.21066801
],
[
0.06209001,
2.65879299,
1.017937
],
[
5.81492221,
2.78670222,
3.5101008
],
[
5.69487824,
-1.15399477,
3.51262784
],
[
1.95468223,
3.03138325,
3.6175948
],
[
1.73802722,
-0.92679077,
3.7784378
],
[
3.54128702,
4.851092,
1.10666902
],
[
3.77415401,
0.97947698,
0.96055799
],
[
0.25488801,
4.50753102,
0.84448699
],
[
0.27870898,
0.77254402,
0.72403201
],
[
5.74442321,
4.6837472,
3.95544384
],
[
5.58607824,
0.85204422,
3.95175383
],
[
1.70404123,
4.81021723,
4.15952782
],
[
2.1241142,
1.10597521,
4.01291079
],
[
3.93488424,
3.02299722,
3.0912868
],
[
3.64717623,
-1.07214676,
3.24281682
],
[
-0.03672876,
2.97242523,
3.21375683
],
[
-0.06581679,
-0.76058376,
3.1045818
],
[
5.74526698,
6.48643999,
1.64420102
],
[
5.66604798,
2.84013298,
1.68066398
],
[
1.75321,
6.64542002,
1.71290998
],
[
1.93857201,
3.03018699,
1.811931
]
] |
[
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_5047"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6315121040255736325910672
|
6315121040255736325910672769381422133600148992004304116266660068100240708872454246249687403978408409218449278402730533874412575028248912369556675522259660
| 2025-04-16T18:30:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.571323
|
[
[
41.40563519,
-21.80334401,
14.71754426
],
[
-2.36875469,
60.18554958,
24.24376206
],
[
-44.94123072,
-39.4358601,
-3.14434695
],
[
14.94205642,
19.93413431,
-6.35194758
],
[
-3.43538034,
-34.89355541,
19.63171785
],
[
-5.26238817,
16.26627975,
-25.37640498
],
[
7.29365365,
-13.76060689,
3.36497605
],
[
8.63809667,
-1.18883062,
-20.03641347
],
[
-36.76587156,
34.43514179,
16.88134823
],
[
-17.36309453,
-28.95004665,
-31.83209407
],
[
17.32045211,
29.38115365,
5.70934852
],
[
-1.4646817,
3.93960569,
18.19227172
],
[
-1.35889743,
15.65855753,
-11.02730153
],
[
-11.94781564,
23.6892117,
-3.30023227
],
[
6.00113758,
-29.60742884,
-8.95047576
],
[
9.2069194,
-25.96937183,
-28.53049769
],
[
-24.36551914,
35.47276772,
-14.49636222
],
[
8.54848059,
16.14837771,
-5.47947707
],
[
7.99630225,
-7.14505173,
-24.87251515
],
[
-9.9287376,
0.32768713,
6.88673322
],
[
-16.88174008,
-12.77455116,
18.77681529
],
[
-1.01970125,
-27.94142778,
11.1606795
],
[
30.13577082,
20.88101054,
-0.6336857
],
[
25.61530871,
-32.84940262,
44.46654387
]
] |
[] | null | null | null | null | null | null | 64.928202
| 34.903333
| null |
CO_3971867143912480432402738
|
3971867143912480432402738938885858361806478016688469967589679068503524470688818661394806428121414469365822137631221311817214698183394739769249933511594828
|
8335278479757883270881568381866974457797061751504823128548610576743560461325585874950810158313989479153889269345441818344121143805941976756834381578392037
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.38271298,
6.95882297,
2.25359303
],
[
4.50508098,
2.20310301,
2.28368898
],
[
1.512447,
7.02756199,
2.38213701
],
[
1.48375401,
2.34729598,
2.29658402
],
[
2.98432399,
4.662462,
4.63167098
],
[
2.97725397,
9.28816598,
4.63467401
],
[
5.92357002,
4.69030001,
4.59247302
],
[
5.926105,
9.26107999,
0.110532
],
[
4.54215202,
5.49499397,
0.94191301
],
[
4.49965999,
0.937005,
0.94670001
],
[
1.44317998,
5.510396,
1.00525998
],
[
1.46753901,
0.92870703,
0.85263901
],
[
4.42742099,
8.35655001,
3.82231099
],
[
4.45761299,
3.65111702,
3.77524602
],
[
1.48136599,
8.495666,
3.73482301
],
[
1.475538,
3.83849699,
3.77266199
],
[
3.06384399,
6.00222503,
3.23523598
],
[
2.88744,
1.348938,
3.19257202
],
[
0.0321,
6.251315,
3.37372802
],
[
0.03170698,
1.40177498,
3.177394
],
[
3.01035798,
7.91980801,
1.39848101
],
[
2.90333299,
3.31762898,
1.42432999
],
[
5.875502,
7.81207499,
1.39382102
],
[
5.78461602,
3.24967299,
1.29689501
]
] |
[
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_379"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6315484919816081024160764
|
6315484919816081024160764280372100377061463418028446272574568825396263665160654346284158078840737650706976444415702272396219886128420307928108473145446609
| 2025-04-16T18:49:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.339625
|
[
[
-31.21541658,
23.05186009,
-9.02863176
],
[
4.04239589,
-95.50210327,
12.17632299
],
[
22.81518117,
36.61319065,
40.53732041
],
[
11.98710725,
-77.29694423,
18.4329665
],
[
-1.56489715,
7.01373747,
-10.84972057
],
[
-9.90902894,
38.33702352,
-11.13154699
],
[
8.02897496,
-10.84981853,
15.93121861
],
[
12.41130882,
26.15104566,
0.64711152
],
[
-3.53758277,
-2.61238095,
7.30926945
],
[
16.3849935,
13.60546335,
-8.79086139
],
[
-3.17445907,
4.38774865,
-8.45414906
],
[
-16.75819195,
-13.31035804,
-19.66026287
],
[
-6.08737427,
19.83900521,
9.54065834
],
[
-9.84738427,
35.08918677,
24.12727311
],
[
0.64928734,
7.29587845,
0.0830116
],
[
25.05344039,
7.27066384,
10.01343522
],
[
-12.46362026,
-15.44416201,
58.01844324
],
[
-6.72523691,
0.69924827,
-5.20015573
],
[
50.88486546,
15.97301475,
-46.34298064
],
[
30.48378921,
-47.63191461,
1.80466865
],
[
-8.58948598,
1.7892485,
-8.65905052
],
[
-43.35826194,
3.42233221,
-40.30381787
],
[
-0.48658775,
15.66261556,
-10.46383808
],
[
-29.0238091,
6.44641218,
-19.73668387
]
] |
[] | null | null | null | null | null | null | 96.360031
| 36.477679
| null |
CO_9454862055649053950247669
|
9454862055649053950247669749456972890363597012564950639105157339981454153996011408604225494479520603835587988880502214424675485177493112571850390855650124
|
10642537249077494465847500159204521293593186882337175659815770707399085482512185869687460473266959810555626388021861601410102327230420258782320326008357602
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.51747701,
6.891181,
2.400551
],
[
4.4286,
2.52724402,
2.38010602
],
[
1.51189798,
6.85653598,
2.10682699
],
[
1.471761,
2.54915201,
2.36316701
],
[
2.99346998,
4.65740598,
0.01888099
],
[
2.95139102,
9.06561699,
4.62930799
],
[
5.87537002,
4.6399,
4.62883702
],
[
5.93377097,
0.04047798,
0.09885999
],
[
4.40684298,
5.63159399,
0.74271101
],
[
4.43117101,
0.744801,
0.92361401
],
[
1.47964098,
5.54552601,
0.80753401
],
[
1.506655,
0.90262002,
0.92899601
],
[
4.46539698,
8.252878,
3.711275
],
[
4.44059698,
3.61833501,
3.86785003
],
[
1.480278,
8.26974801,
3.75252002
],
[
1.421206,
3.77645,
3.75723902
],
[
2.98044602,
5.89632602,
2.90772702
],
[
3.02625801,
1.513927,
3.17635803
],
[
5.72729501,
5.92492398,
3.31786902
],
[
5.89575901,
1.688463,
3.278114
],
[
2.943669,
7.83975202,
1.42707399
],
[
3.101193,
3.51747103,
1.586565
],
[
0.00287502,
7.741773,
1.41342698
],
[
0.10852801,
3.395314,
1.47531601
]
] |
[
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_201"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6314155942820636086125338
|
6314155942820636086125338068414505816814179472214266522914348319949228430969704677259432051897710957443808188201548092282757202125110041791569366171148486
| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.613861
|
[
[
-1.50127965,
13.24525725,
-24.96924646
],
[
1.50127965,
-13.24525725,
24.96924646
],
[
-1.45419443,
-13.25102226,
25.12064
],
[
1.45419443,
13.25102226,
-25.12064
],
[
-1.50225219,
13.15855171,
25.09885347
],
[
1.50225219,
-13.15855171,
-25.09885347
],
[
1.45116499,
13.16097243,
24.99888292
],
[
-1.45116499,
-13.16097243,
-24.99888292
],
[
17.23511067,
-5.1566665,
12.88941695
],
[
-17.23511067,
5.1566665,
-12.88941695
],
[
-17.22892607,
-5.17524181,
12.89017261
],
[
17.22892607,
5.17524181,
-12.89017261
],
[
-17.24032301,
5.16131202,
12.89347471
],
[
17.24032301,
-5.16131202,
-12.89347471
],
[
17.22967465,
5.16232647,
12.88607267
],
[
-17.22967465,
-5.16232647,
-12.88607267
],
[
5.24661128,
-5.33059515,
8.8717671
],
[
-5.24661128,
5.33059515,
-8.8717671
],
[
5.25872906,
5.33603144,
-8.88455645
],
[
-5.25872906,
-5.33603144,
8.88455645
],
[
5.24372878,
-5.33200143,
-8.88238743
],
[
-5.24372878,
5.33200143,
8.88238743
],
[
-5.2641161,
-5.33163761,
-8.87416687
],
[
5.2641161,
5.33163761,
8.87416687
]
] |
[] | null | null | null | null | null | null | 28.438545
| 20.699017
| null |
CO_4934196050681746887732947
|
4934196050681746887732947916815222559478406755767579806648610987808759614869588179648759114255013371369144114638070452259503856463065478342590651026706076
|
11502297152177797976879325822742268430565820459497878380625331130240209480454449145831820884485835910050428125900017235842234073418505049445130116879867294
|
[
[
5.75026082,
0,
0
],
[
0.00002674,
5.00728634,
0
],
[
0,
0,
9.45059937
]
] |
[
[
2.08420881,
2.96731315,
3.50610508
],
[
3.6660788,
2.03997298,
5.94449466
],
[
4.95923959,
2.0399746,
1.21915703
],
[
0.79104802,
2.96731169,
8.23144282
],
[
2.08419565,
0.46367008,
1.21919492
],
[
3.66609196,
4.54361621,
8.23140493
],
[
0.79103487,
0.46366825,
5.94445677
],
[
4.95925274,
4.54361799,
3.50614298
],
[
1.82000329,
1.76315057,
4.82256867
],
[
3.93028433,
3.24413556,
4.62803108
],
[
1.05517956,
1.7631708,
0.09729923
],
[
4.69510811,
3.24411538,
9.35330025
],
[
3.93027117,
0.74049234,
0.09726855
],
[
1.82001644,
4.2667938,
9.35333093
],
[
4.6950949,
0.74047215,
4.82259934
],
[
1.05519261,
4.26681403,
4.6280004
],
[
0.20893644,
3.04571543,
2.55284276
],
[
5.54135117,
1.96157071,
6.89775699
],
[
3.0840726,
1.96152417,
2.17248718
],
[
2.66621501,
3.04576196,
7.27811241
],
[
0.20892323,
0.5420722,
2.17245698
],
[
5.54136438,
4.46521393,
7.2781426
],
[
2.6662018,
0.54211874,
6.89778714
],
[
3.08408581,
4.46516739,
2.55281256
]
] |
[
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_4500"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179121137714039706125253
|
11791211377140397061252537239039107378523821312286512797674819256706170198493639501140834513441195564235548921460863084516458370168335058605457766177115817
| 2025-04-16T16:09:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.810232
|
[
[
6.41520834,
-5.35119961,
34.42524201
],
[
18.20723689,
-11.76671571,
1.51264176
],
[
-5.24555494,
18.94393646,
-22.63684482
],
[
-33.20892299,
-17.88695888,
30.26914172
],
[
14.8651946,
-5.82303905,
-33.5320416
],
[
40.3791194,
56.58282412,
-24.14085295
],
[
-51.71576377,
19.54287131,
37.54865606
],
[
-47.71208561,
-27.71260561,
-1.8689999
],
[
17.73352231,
31.43155417,
5.37414751
],
[
26.90392076,
-9.80758925,
43.8846311
],
[
15.02264022,
14.80638345,
27.23608553
],
[
-22.39769619,
15.43477299,
71.67419622
],
[
-8.48567454,
-31.37391855,
34.43752768
],
[
35.64656358,
10.09067474,
-42.82955641
],
[
2.55560575,
-5.67908946,
-57.61301998
],
[
22.54085502,
3.00458111,
-6.14644447
],
[
51.09563697,
-11.93108064,
-1.42516668
],
[
21.19411046,
-20.19262071,
-0.31452716
],
[
-22.68057188,
1.33483005,
-40.3611109
],
[
-17.62333007,
-20.21956352,
-26.34662804
],
[
-16.21162459,
-7.54624933,
-19.17027478
],
[
-47.27839707,
4.11818014,
-9.97680244
]
] |
[] | null | null | null | null | null | null | 76.662112
| 45.188028
| null |
CO_7454370162436986502628832
|
7454370162436986502628832343810320247327983341615073777871023368111818009549427076651342647053760638027422334997246678885571871093000784526601383547843628
|
1606879108035970699282645213229977885731387777217170033923177156311324559331772750014181855850296922222334179106390683666787704904369998111950767799454888
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.66966097,
6.78962998,
1.15014601
],
[
3.83186798,
3.099908,
1.22912899
],
[
-0.03679999,
6.49058001,
1.183802
],
[
0.20815499,
2.703082,
1.12226498
],
[
5.7120692,
2.92456422,
3.56366682
],
[
5.50435925,
-1.2342808,
3.71766481
],
[
1.95694123,
2.95991024,
3.5666508
],
[
1.68022821,
-0.66790578,
3.80052884
],
[
3.4097,
4.82217098,
0.77217603
],
[
3.76230398,
1.122316,
0.77522599
],
[
-0.02427601,
4.46736102,
0.58679502
],
[
7.32329502,
0.84920698,
0.70100698
],
[
5.93789025,
4.67751323,
4.05532181
],
[
-0.37106179,
-0.55748675,
3.92432583
],
[
1.79530822,
4.91017421,
4.21140079
],
[
1.85899523,
1.1467752,
4.06717279
],
[
3.70564725,
3.27742824,
3.29730979
],
[
-0.0361798,
2.97576021,
3.06962483
],
[
5.70229302,
6.47924498,
1.84050901
],
[
5.64652002,
3.07725302,
1.66534203
],
[
1.837315,
6.78231098,
1.87641501
],
[
2.026685,
2.63609901,
1.67548498
]
] |
[
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_5451"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179368603346606029625361
|
11793686033466060296253614834678253123400640477345664758821994462872074450111269573737699284772042516216123303013408942015809838185960964602583524547048479
| 2025-04-16T16:29:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.698535
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.78570762,
17.82663641
],
[
0,
3.78570762,
-17.82663641
],
[
0,
3.78055133,
17.84843001
],
[
0,
-3.78055133,
-17.84843001
]
] |
[] | null | null | null | null | null | null | 18.244424
| 12.1562
| null |
CO_1007611005163859308491690
|
1007611005163859308491690570208500502000023153357740923469193048490370395322628272252230087943163761959897946930913588004430453584267212961052094405346823
|
10000382206446063483070385401967329594815009279816762960271230548045399886646467229161375859720169916520155972934355380491706892574304673264733987633689247
|
[
[
3.81977145,
0,
0
],
[
0,
3.59100526,
0
],
[
0,
-0.00007072,
5.10720742
]
] |
[
[
1.90988556,
1.79546738,
2.55360382
],
[
0,
0,
0
],
[
1.90988556,
0.69982029,
0.99531956
],
[
1.90988556,
2.89111446,
4.11188813
],
[
0,
1.09561884,
3.54892437
],
[
0,
2.49531591,
1.55828326
]
] |
[
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_1516"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179341553537078704014047
|
11793415535370787040140470999489021722480221143234068101587172744691321674837413800849847865783739695307806807793845510707113259121368236252948707025243582
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,923.72679
|
[
[
115.23585565,
409.52647903,
61.38171939
],
[
86.72645195,
-161.64942916,
-15.49853063
],
[
-45.15519956,
184.51941977,
-0.60810019
],
[
5.82265429,
-43.17054338,
-7.16809759
],
[
50.91565651,
52.97923115,
-57.74115758
],
[
0.47368656,
-215.18092273,
10.70198615
],
[
-54.93444679,
102.79251767,
21.51168094
],
[
-21.06094937,
-121.61356371,
-49.07180156
],
[
46.10255172,
-78.33109282,
75.67665722
],
[
19.16201912,
-44.63626781,
6.29760018
],
[
-50.88354326,
-71.4609131,
20.71450489
],
[
39.37513898,
-23.06502006,
-5.57985362
],
[
6.41333347,
-82.01699778,
31.52902018
],
[
12.10806676,
138.75240512,
-19.78451767
],
[
4.45703346,
70.71228488,
7.15889035
],
[
-40.57210636,
85.49299874,
1.67238893
],
[
-23.91860042,
0.99147787,
-133.29250365
],
[
-91.02589993,
65.0054477,
28.12527716
],
[
18.44504917,
34.36654977,
-64.32862978
],
[
63.95126173,
62.94795997,
32.17832168
],
[
32.93528257,
21.51959374,
36.19836423
],
[
-213.42464083,
-145.38578701,
13.93834187
],
[
-8.72776145,
-30.66747804,
49.09283243
],
[
47.57909241,
-212.42835634,
-43.10440719
]
] |
[] | null | null | null | null | null | null | 429.835963
| 130.005996
| null |
CO_8959984452305916399014475
|
895998445230591639901447574269119073600294472392646816762808248802611059506939669404751357182369261924753994551835506229909088915109782089806056074270051
|
6988112614750716322757051412961633488068128863676313031263220128682330561616500699775417682387444965140456898006439640664336930226192183783791871724964464
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.32334802,
5.43219598,
2.172101
],
[
4.44798302,
2.800814,
2.30188802
],
[
1.52980899,
5.40216798,
2.409808
],
[
1.42830798,
2.64505698,
2.11800601
],
[
2.75197602,
4.47640598,
0.147225
],
[
2.973696,
1.514354,
4.38449202
],
[
0.133803,
4.07349402,
0.00647602
],
[
0.07175501,
1.41114602,
4.51222498
],
[
4.41456098,
5.50694602,
0.29373603
],
[
4.34546202,
1.31933101,
1.02228398
],
[
1.32345198,
5.57098499,
0.44605102
],
[
1.44148999,
1.213275,
1.10024502
],
[
4.580312,
0.449736,
3.93206098
],
[
4.46458802,
2.82724498,
4.22388101
],
[
1.66626502,
0.00924197,
3.95319102
],
[
1.71567398,
2.85303401,
4.02383502
],
[
2.93509998,
5.92965498,
3.77287499
],
[
3.27733499,
1.34233498,
2.53997301
],
[
5.933513,
5.71663299,
3.67418301
],
[
5.82286998,
1.54988402,
2.581513
],
[
2.74163098,
6.49282002,
1.58518199
],
[
3.32651498,
4.11632298,
1.90566301
],
[
5.92721399,
6.84464901,
1.73293399
],
[
5.83374801,
4.44702098,
2.00486601
]
] |
[
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_245"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179783784501915954114934
|
11797837845019159541149342528871643207552246955432286758367980520483498123971703478192378658546168065563075851874774259065952684386278495537159015985768062
| 2025-04-16T20:11:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.553014
|
[
[
0.13793261,
-3.34835996,
-1.06214802
],
[
-0.13793261,
3.34835996,
1.06214802
],
[
0.1856056,
3.35152927,
1.07013782
],
[
-0.1856056,
-3.35152927,
-1.07013782
],
[
0.13793261,
-3.34835996,
1.06214802
],
[
-0.13793261,
3.34835996,
-1.06214802
],
[
-0.1856056,
-3.35152927,
1.07013782
],
[
0.1856056,
3.35152927,
-1.07013782
],
[
18.79656585,
12.57226634,
0.93396824
],
[
-18.79656585,
-12.57226634,
-0.93396824
],
[
-18.77174989,
12.54381221,
0.92476099
],
[
18.77174989,
-12.54381221,
-0.92476099
],
[
-18.79656585,
-12.57226634,
0.93396824
],
[
18.79656585,
12.57226634,
-0.93396824
],
[
18.77174989,
-12.54381221,
0.92476099
],
[
-18.77174989,
12.54381221,
-0.92476099
],
[
2.38698714,
-3.70934947,
5.20060336
],
[
-2.38698714,
3.70934947,
-5.20060336
],
[
2.39504688,
3.7163809,
-5.19023501
],
[
-2.39504688,
-3.7163809,
5.19023501
],
[
2.38698714,
-3.70934947,
-5.20060336
],
[
-2.38698714,
3.70934947,
5.20060336
],
[
-2.39504688,
-3.7163809,
-5.19023501
],
[
2.39504688,
3.7163809,
5.19023501
]
] |
[] | null | null | null | null | null | null | 22.632832
| 10.98415
| null |
CO_6906165843460398315297480
|
6906165843460398315297480972511178239026280236524382045331181453811343899306198940155756710938131520882114199610188822303823100302901728075583907888682876
|
11138731589057847714420796107186187637806077283585457442627612259757778196728525478040807071010494037105960444402526894494055055721303309568754715980634446
|
[
[
5.6790946,
0,
0
],
[
0.00002826,
5.46862873,
0
],
[
0,
0,
9.70457589
]
] |
[
[
2.05841542,
3.24070427,
3.60032853
],
[
3.62070744,
2.22792435,
6.1042477
],
[
4.89786375,
2.22792623,
1.25192082
],
[
0.78125917,
3.24070267,
8.45265557
],
[
2.05840135,
0.50639002,
1.25195975
],
[
3.62072157,
4.96223877,
8.45261664
],
[
0.78124504,
0.50638802,
6.10420882
],
[
4.89787783,
4.96224082,
3.60036746
],
[
1.79747927,
1.92559708,
4.95217092
],
[
3.88164365,
3.54303155,
4.7524053
],
[
1.04212122,
1.92561919,
0.09991405
],
[
4.63700176,
3.54300949,
9.60466195
],
[
3.88162952,
0.80871713,
0.09988259
],
[
1.7974934,
4.6599115,
9.60469342
],
[
4.63698763,
0.80869507,
4.95220244
],
[
1.04213518,
4.65993361,
4.75237384
],
[
0.20635193,
3.32633001,
2.62144812
],
[
5.47277099,
2.14229866,
7.0831281
],
[
3.04590426,
2.14224777,
2.23087085
],
[
2.63321861,
3.32638091,
7.47370527
],
[
0.2063378,
0.59201559,
2.23083983
],
[
5.47278507,
4.87661309,
7.47373623
],
[
2.63320453,
0.59206649,
7.08315907
],
[
3.04591839,
4.87656213,
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_3774"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179633055622292583064297
|
11796330556222925830642970540027107836576252113957652539638418615595010909328442557324944531939663058584513241054828667534334499694765644289955170185708413
| 2025-04-16T16:51:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,921.154881
|
[
[
-1.08970662,
-0.70470551,
1967.40066512
],
[
1.08970662,
0.70470551,
-1967.40066512
],
[
1.03613556,
0.73148723,
-1830.59270129
],
[
-1.03613556,
-0.73148723,
1830.59270129
],
[
-0.03903963,
0.00158125,
-22.88451496
],
[
0.03903963,
-0.00158125,
22.88451496
]
] |
[] | null | null | null | null | null | null | 1,967.401093
| 1,273.626261
| null |
CO_4445604004178543158914735
|
4445604004178543158914735555620547568278563880974054269514594308810197157439122357271354365588519079867263027837173662745927993468890180106672991901534385
|
4664601077691061716934494478407215685732123045872282313394650442665553456370488523549784512993837972602737361896967471972613331948203932101194961693243275
|
[
[
5.7075749,
0,
0
],
[
-0.0000074,
2.1649419,
0
],
[
-2.85382167,
-1.08257371,
6.29911113
]
] |
[
[
-0.00024387,
1.6237677,
1.57477751
],
[
2.85398976,
-0.54139978,
4.72433313
],
[
0.00006059,
0.54121825,
1.02607365
],
[
2.85368512,
0.54114961,
5.27303705
],
[
-0.00002474,
-0.54127788,
4.17562921
],
[
2.85377035,
1.62364568,
2.12348148
]
] |
[
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_7119"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179708348739197460251208
|
1179708348739197460251208727065356640108819643196697870693378975120896661845575764669881403105743954120819944542676036922083497766754916023776385904955233
| 2025-04-16T19:57:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.692706
|
[
[
-111.07045015,
155.30809511,
66.49479162
],
[
-36.79210769,
86.31033816,
50.94731478
],
[
-8.19830026,
-91.36797861,
-94.66697222
],
[
-35.6811185,
2.50890503,
35.57292712
],
[
-0.96909678,
-12.76259448,
-55.68572676
],
[
28.46976269,
8.41063179,
0.84759141
],
[
16.14418689,
-39.25365484,
0.93071485
],
[
32.15038511,
8.05036991,
53.59656634
],
[
48.45620844,
4.87485423,
72.64550392
],
[
10.24471295,
-13.67290105,
-36.5643073
],
[
-24.00972074,
-2.29235464,
-22.30438617
],
[
-0.71495495,
-4.62381205,
-15.86479534
],
[
-33.19600792,
4.64623532,
11.40365514
],
[
44.72214069,
-77.05033778,
-84.58558881
],
[
-39.13143599,
-6.60794332,
-13.6724322
],
[
56.70849228,
59.946583,
50.54918172
],
[
-0.66735897,
12.16125985,
32.62940999
],
[
47.10278213,
-95.73582268,
-62.37329522
],
[
50.00947082,
8.31655224,
3.53842224
],
[
21.22485933,
-16.10938706,
16.25908071
],
[
-10.61352465,
13.92606327,
18.40852822
],
[
-54.18891767,
-4.98310847,
-28.10619136
]
] |
[] | null | null | null | null | null | null | 202.18508
| 67.492778
| null |
CO_1020342410225013052389164
|
10203424102250130523891644053261718874431507729841761437384974652319433817135389834171652313971394767377608683330320263786537508827999393739707356059028637
|
4231230840333424660843284474862237305907225466339427822576975246546851822482004627521083192173891951763999075489481773970452637554139199312493372890452223
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.00015798,
3.28647902,
3.24906201
],
[
3.65191898,
2.199198,
6.00891197
],
[
4.527665,
2.45884098,
1.62970802
],
[
1.10998998,
2.26201398,
7.70615101
],
[
1.86940002,
0.79966001,
1.30669601
],
[
3.049888,
5.34490602,
8.07487298
],
[
0.477953,
5.37725399,
6.08854199
],
[
4.29822999,
5.220793,
3.36350198
],
[
3.261422,
3.46964002,
4.41913699
],
[
0.77158499,
2.568967,
0.42251099
],
[
5.05431098,
3.58220401,
6.936208
],
[
3.605037,
0.66888899,
0.45753501
],
[
1.43895698,
0.31955601,
8.717897
],
[
4.213747,
1.001526,
4.92429901
],
[
1.011183,
4.739618,
4.52402902
],
[
5.160106,
3.76761698,
2.475323
],
[
4.48879598,
0.92764999,
7.26735099
],
[
2.789892,
2.03334898,
2.479761
],
[
2.29134898,
3.60258501,
7.333656
],
[
0.18155299,
0.99011302,
2.41714801
],
[
2.035806,
0.99191698,
6.35156599
],
[
2.808396,
4.821785,
2.40236401
]
] |
[
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_2276"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179668211753097792606534
|
11796682117530977926065345098956215848506491516069719667228836500494401819763665818789463099702955897868756557577599351465928673593157013913250867468905638
| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.085933
|
[
[
6.44071711,
-70.09540439,
19.77733251
],
[
-6.44071711,
70.09540439,
-19.77733251
],
[
-27.52881909,
-28.18602631,
10.45520473
],
[
27.52881909,
28.18602631,
-10.45520473
],
[
6.44071711,
-70.09540439,
-19.77733251
],
[
-6.44071711,
70.09540439,
19.77733251
],
[
27.52881909,
28.18602631,
10.45520473
],
[
-27.52881909,
-28.18602631,
-10.45520473
],
[
48.55792787,
58.24575409,
-24.50516579
],
[
-48.55792787,
-58.24575409,
24.50516579
],
[
-2.07221507,
-21.98935533,
40.81063211
],
[
2.07221507,
21.98935533,
-40.81063211
],
[
-48.55792787,
-58.24575409,
-24.50516579
],
[
48.55792787,
58.24575409,
24.50516579
],
[
2.07221507,
21.98935533,
40.81063211
],
[
-2.07221507,
-21.98935533,
-40.81063211
],
[
16.69779247,
68.3660302,
64.70259776
],
[
-16.69779247,
-68.3660302,
-64.70259776
],
[
24.2436709,
50.70792152,
32.92578144
],
[
-24.2436709,
-50.70792152,
-32.92578144
],
[
16.69779247,
68.3660302,
-64.70259776
],
[
-16.69779247,
-68.3660302,
64.70259776
],
[
-24.2436709,
-50.70792152,
32.92578144
],
[
24.2436709,
50.70792152,
-32.92578144
]
] |
[] | null | null | null | null | null | null | 95.598936
| 66.785714
| null |
CO_5978244117410227271808466
|
5978244117410227271808466901396752935056418470648437435382883368237066777446192534579932505898245996324708742155222602090514446192239313240312497418382636
|
9079056291082988500148391158291887335394626070121956737921699899456465897951896093647086223538703636642738485167287554825858860446187814221802543207684723
|
[
[
6.12277906,
0,
0
],
[
2.50637041,
6.01520799,
0
],
[
0,
0,
11.1933464
]
] |
[
[
3.70448576,
3.5646068,
4.15265168
],
[
4.92466382,
2.45060136,
7.04069485
],
[
6.30159999,
2.45060341,
1.44397684
],
[
2.32754963,
3.564605,
9.74936975
],
[
2.45130067,
0.55700278,
1.44402171
],
[
6.17784894,
5.45820557,
9.74932488
],
[
1.0743644,
0.55700056,
7.04064992
],
[
7.55478521,
5.45820778,
4.15269655
],
[
2.82043385,
2.11805705,
5.71187901
],
[
5.80871567,
3.89715112,
5.48146752
],
[
2.00607288,
2.11808136,
0.11524178
],
[
6.62307678,
3.89712691,
11.07810438
],
[
4.55553056,
0.88954698,
0.11520544
],
[
4.07361902,
5.12566118,
11.07814072
],
[
5.3698916,
0.88952272,
5.71191529
],
[
3.25925787,
5.12568552,
5.48143118
],
[
1.74697132,
3.65879066,
3.02360213
],
[
6.8821782,
2.35641751,
8.16974439
],
[
4.26568692,
2.35636153,
2.57310673
],
[
4.36346259,
3.65884664,
8.62023961
],
[
0.49378619,
0.65118646,
2.57307095
],
[
8.13536338,
5.3640217,
8.62027534
],
[
3.11027748,
0.6512425,
8.16978006
],
[
5.51887203,
5.36396568,
3.02356641
]
] |
[
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_3268"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179692406224628110762742
|
11796924062246281107627426376380377252898505042578691501100759043181857443999966691025481205164279235639372746089565871790606513092149591721272176751896097
| 2025-04-16T19:57:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.774964
|
[
[
-6.81339772,
5.34818404,
-4.22699412
],
[
11.93146541,
-10.48777948,
47.09225269
],
[
20.48397574,
-7.46204152,
-4.53500742
],
[
-15.33417277,
10.34855242,
28.9718963
],
[
-38.92106313,
3.76415185,
22.16960872
],
[
-7.66045034,
-3.46458306,
-3.83385626
],
[
39.56116445,
9.71914871,
-0.99398268
],
[
16.53500906,
-9.40396385,
-10.51601673
],
[
-27.25860676,
1.9511576,
-1.61434024
],
[
-3.22036196,
-28.26456027,
-16.93556284
],
[
18.48177991,
-20.73486417,
2.05466128
],
[
-7.42428218,
22.08364496,
-20.95885878
],
[
3.92955217,
11.9742828,
1.5329869
],
[
14.2656162,
-10.04230215,
-85.95473569
],
[
-14.7328591,
16.62262401,
0.50863332
],
[
-26.81922315,
-7.30127964,
3.28458845
],
[
13.12548008,
-3.4806326,
-30.69714934
],
[
2.1153405,
5.37497991,
23.02330092
],
[
1.7582618,
16.34132249,
37.59541937
],
[
-29.27338921,
9.75402527,
7.10449397
],
[
4.9034972,
-9.54105699,
-1.33557156
],
[
24.48284048,
-2.6577592,
8.54270171
],
[
5.88383011,
-0.4412446,
-0.27846092
]
] |
[] | null | null | null | null | null | null | 87.70731
| 29.379042
| null |
CO_7625400011009336520775323
|
7625400011009336520775323141789138470164370042167030995395809588580136124582316312949870742836842668963859817028587260879264155216054663853306552137779848
|
7693011287863085570275918926452250638144634744118562438545736168020139786882082590511162663028393941512699030777056488539693132468556040775797971659651831
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81070698,
6.68501,
1.24512401
],
[
3.75135499,
2.93874199,
1.15540799
],
[
-0.06693298,
6.569195,
1.17918599
],
[
0.02637202,
2.75551198,
1.18276201
],
[
5.68273125,
2.82909022,
3.60250283
],
[
5.72523524,
-1.00258377,
3.67524184
],
[
1.92286222,
2.90182621,
3.65739581
],
[
1.8397362,
-0.92376779,
3.62878579
],
[
4.076829,
4.77690299,
0.80158399
],
[
3.77270401,
1.067226,
0.85122701
],
[
-0.17217898,
4.78845498,
0.783745
],
[
0.17182999,
0.85983403,
0.83731298
],
[
5.78560124,
4.69417422,
3.96937781
],
[
5.53158822,
0.92498723,
4.25691379
],
[
1.88390223,
4.76025724,
4.0957618
],
[
2.01527223,
0.98454724,
4.0102648
],
[
3.76753723,
2.92158723,
3.2523038
],
[
3.81452923,
-1.06431478,
3.15610583
],
[
-0.00950476,
-1.06617479,
3.1319218
],
[
5.74229501,
6.76586399,
1.62485002
],
[
5.78124902,
2.80661701,
1.71795002
],
[
1.87946699,
6.60946502,
1.61976902
],
[
1.83733998,
3.01455002,
1.64563801
]
] |
[
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_6126"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179689780963492517694021
|
11796897809634925176940218147397101404651587809159272287597426831479522725192377291618640842471920924765730831973648167646158669206681216257906692029258653
| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.073977
|
[
[
12.4514886,
-33.62288899,
19.82452957
],
[
-12.4514886,
33.62288899,
-19.82452957
],
[
-20.06374132,
-8.72755165,
5.99563843
],
[
20.06374132,
8.72755165,
-5.99563843
],
[
12.4514886,
-33.62288899,
-19.82452957
],
[
-12.4514886,
33.62288899,
19.82452957
],
[
20.06374132,
8.72755165,
5.99563843
],
[
-20.06374132,
-8.72755165,
-5.99563843
],
[
22.53119307,
28.51796739,
-11.66876016
],
[
-22.53119307,
-28.51796739,
11.66876016
],
[
-7.62937957,
-0.27678878,
12.79224482
],
[
7.62937957,
0.27678878,
-12.79224482
],
[
-22.53119307,
-28.51796739,
-11.66876016
],
[
22.53119307,
28.51796739,
11.66876016
],
[
7.62937957,
0.27678878,
12.79224482
],
[
-7.62937957,
-0.27678878,
-12.79224482
],
[
1.32833034,
9.81173109,
9.94452837
],
[
-1.32833034,
-9.81173109,
-9.94452837
],
[
17.18347081,
11.12505435,
-3.14380109
],
[
-17.18347081,
-11.12505435,
3.14380109
],
[
1.32833034,
9.81173109,
-9.94452837
],
[
-1.32833034,
-9.81173109,
9.94452837
],
[
-17.18347081,
-11.12505435,
-3.14380109
],
[
17.18347081,
11.12505435,
3.14380109
]
] |
[] | null | null | null | null | null | null | 40.970114
| 25.244839
| null |
CO_4563954672275164011433659
|
4563954672275164011433659274691707683679073727817343025473829871721561233907385912142615030979654608122746648935276733576929462652529962498492089921061164
|
10817721018614772813083644124591438424640751092347260356833376233597283619561426785331860232839126369012146320840382259286444345969118255935511656675639257
|
[
[
5.3979026,
0,
0
],
[
0.85695905,
5.6807265,
0
],
[
0,
0,
9.68849511
]
] |
[
[
2.46431319,
3.3663932,
3.59436261
],
[
3.79054839,
2.31433313,
6.09413271
],
[
5.00446849,
2.31433505,
1.24984631
],
[
1.2503931,
3.36639151,
8.43864913
],
[
2.03583378,
0.52603006,
1.24988516
],
[
4.21902781,
5.15469644,
8.43861028
],
[
0.82191367,
0.52602798,
6.09409386
],
[
5.43294792,
5.15469853,
3.59440147
],
[
2.01022008,
2.0002803,
4.94396494
],
[
4.2446415,
3.68044603,
4.74453033
],
[
1.2922659,
2.00030326,
0.09974848
],
[
4.96259573,
3.68042312,
9.58874657
],
[
3.81616208,
0.84008272,
0.09971706
],
[
2.4386995,
4.84064361,
9.588778
],
[
4.53411631,
0.84005981,
4.94399642
],
[
1.72074521,
4.84066658,
4.74449891
],
[
0.71736935,
3.45533987,
2.61710428
],
[
5.53749223,
2.22538641,
7.07139105
],
[
3.23078023,
2.22533358,
2.2271742
],
[
3.02408134,
3.4553927,
7.46132096
],
[
0.28888993,
0.61497656,
2.22714322
],
[
5.96597165,
5.06574972,
7.46135189
],
[
2.59560192,
0.61502939,
7.07142192
],
[
3.65925965,
5.06569689,
2.61707335
]
] |
[
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_3043"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179822432366664735636565
|
11798224323666647356365650524236438152560411352477028479072290528216308588786927922541854987184771818535390662859450737585802141745544981758028545239172005
| 2025-04-16T18:49:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,975.232866
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-322.7891828,
130.15539084,
186.77356745
],
[
322.7891828,
-130.15539084,
-186.77356745
],
[
322.77576377,
-130.16501769,
186.76526281
],
[
-322.77576377,
130.16501769,
-186.76526281
]
] |
[] | null | null | null | null | null | null | 394.990693
| 263.323222
| null |
CO_1176680096716212926565752
|
11766800967162129265657525512636829679561389830540312088410209497842613256885364768288240839705854982081349775910414291574493078117840199958428882727794738
|
569613296910374200289886273599269812025454802892728499724978423992106172990987447639018797325066743135185379981560888879303526194374884391240940952063326
|
[
[
2.75208959,
0,
0
],
[
1.84694863,
3.89654841,
0
],
[
-0.00001207,
-0.00005794,
4.43127154
]
] |
[
[
2.29951298,
1.94824525,
2.21563568
],
[
0,
0,
0
],
[
1.73598546,
0.75936865,
0.86358953
],
[
2.86304046,
3.13712186,
3.56768182
],
[
0.56352247,
1.18885322,
3.07922612
],
[
1.28341398,
2.70763717,
1.35204523
]
] |
[
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_1307"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179889966691103973724124
|
11798899666911039737241241774835603179408490835998878068551398597126477107553952128911547890326787836653668060348178285170174845127364422752744388442486891
| 2025-04-16T16:33:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.559297
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-25.27756779,
-25.27756779
],
[
0,
25.27756779,
25.27756779
],
[
0,
25.28465499,
-25.28465499
],
[
0,
-25.28465499,
25.28465499
]
] |
[] | null | null | null | null | null | null | 35.757902
| 23.83526
| null |
CO_6214780062795277414888883
|
6214780062795277414888883252858722244841721749431401729734051988665928862443299093388984005837819458715288425940380699070054501288041710708504000299424212
|
6794210128764780740755693935707904264596558904122607647594023314198427420841959345068455648812042175362745410981089777223266816034862078597731955748201539
|
[
[
3.51567302,
0,
0
],
[
0,
5.50853255,
0
],
[
0,
-0.00007149,
5.50853255
]
] |
[
[
1.75783645,
2.75423047,
2.75426621
],
[
0,
0,
0
],
[
1.75783645,
1.07351791,
1.07353185
],
[
1.75783645,
4.43494302,
4.43500058
],
[
0,
1.68068357,
3.82779917
],
[
0,
3.82777736,
1.68073325
]
] |
[
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_1926"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1177742277621847884942345
|
11777422776218478849423458475899791403715444643749377621602578330117803110941614394938333853947361121891978721389915313114551874652532702817396228844872704
| 2025-04-16T16:04:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.53343
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-2.36528442,
53.40317393
],
[
0,
2.36528442,
-53.40317393
],
[
0,
2.29736399,
53.35980361
],
[
0,
-2.29736399,
-53.35980361
]
] |
[] | null | null | null | null | null | null | 53.455529
| 35.621588
| null |
CO_1325619534830656045196151
|
13256195348306560451961514451486738056029280088803323033936859703751671586143570427290613341191948170777221117815310932453925929873497829666077935998939816
|
6243661092228202583179470057169180860452582272831949661307300611275283554075409822549164191791146774769511229525017387545073306476741694328445090903685542
|
[
[
4.24550891,
0,
0
],
[
0,
3.20285167,
0
],
[
0,
-0.00008468,
5.61534304
]
] |
[
[
2.1227544,
1.60138333,
2.80767158
],
[
0,
0,
0
],
[
2.1227544,
0.62417205,
1.09434768
],
[
2.1227544,
2.5785946,
4.52099547
],
[
0,
0.97717761,
3.90202041
],
[
0,
2.22558904,
1.71332274
]
] |
[
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_1578"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1177540639536832349243587
|
11775406395368323492435873381373572008977536940739282555399285091100673852720532864669775899059626133906977914221313183480137444984037920391203600417064575
| 2025-04-16T17:18:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.883857
|
[
[
121.43433863,
-103.08814761,
34.63439743
],
[
-121.43433863,
103.08814761,
-34.63439743
],
[
-247.37320902,
55.4713941,
69.88319857
],
[
247.37320902,
-55.4713941,
-69.88319857
],
[
121.43968404,
-103.07798198,
-34.35830826
],
[
-121.43968404,
103.07798198,
34.35830826
],
[
247.4023418,
-55.42404983,
69.38571049
],
[
-247.4023418,
55.42404983,
-69.38571049
],
[
-44.81074913,
-4.77012631,
-34.18695408
],
[
44.81074913,
4.77012631,
34.18695408
],
[
54.55929647,
-10.21376817,
-45.98234787
],
[
-54.55929647,
10.21376817,
45.98234787
],
[
44.79393004,
4.75632252,
-34.19471994
],
[
-44.79393004,
-4.75632252,
34.19471994
],
[
-54.55973022,
10.21500656,
-45.9777652
],
[
54.55973022,
-10.21500656,
45.9777652
],
[
-2.80165274,
-91.40723485,
-86.13506609
],
[
2.80165274,
91.40723485,
86.13506609
],
[
65.66991029,
-85.986373,
-111.83441471
],
[
-65.66991029,
85.986373,
111.83441471
],
[
-2.80797721,
-91.41712075,
86.12416575
],
[
2.80797721,
91.41712075,
-86.12416575
],
[
-65.67018322,
85.99613999,
-111.84005373
],
[
65.67018322,
-85.99613999,
111.84005373
]
] |
[] | null | null | null | null | null | null | 262.971941
| 139.295376
| null |
CO_9104079153158034164137356
|
91040791531580341641373563909973697120044789556184446295715259751856346821651155019613240333716452729684741089875159223860813051172145318931262469344251
|
2842324950456997835746565013430112201372730374175614677742630208350759937466667864749166105903937807613325655014275066694612286352153656241817854899955105
|
[
[
4.88238848,
0,
0
],
[
1.99861434,
4.79660982,
0
],
[
0,
0,
8.92572881
]
] |
[
[
2.95400804,
2.84246663,
3.31138173
],
[
3.92699485,
1.95414333,
5.61434719
],
[
5.02498275,
1.95414496,
1.15144705
],
[
1.85602018,
2.84246519,
7.77428192
],
[
1.95470097,
0.4441617,
1.15148283
],
[
4.92630196,
4.3524484,
7.77424613
],
[
0.85671299,
0.44415993,
5.61431135
],
[
6.02428993,
4.35245017,
3.31141751
],
[
2.24905285,
1.68896791,
4.55473111
],
[
4.63194999,
3.10764206,
4.3709978
],
[
1.59967018,
1.68898729,
0.09189538
],
[
5.28133278,
3.10762275,
8.83383323
],
[
3.6326429,
0.70933703,
0.09186641
],
[
3.24835999,
4.08727293,
8.83386221
],
[
4.28202563,
0.70931769,
4.55476004
],
[
2.59897718,
4.08729234,
4.37096883
],
[
1.39305902,
2.91757014,
2.41106205
],
[
5.48794382,
1.87903983,
6.51466687
],
[
3.40151759,
1.87899519,
2.0518308
],
[
3.47948525,
2.91761478,
6.87389796
],
[
0.39375192,
0.51926507,
2.05180226
],
[
6.48725097,
4.27734489,
6.87392645
],
[
2.48017816,
0.51930975,
6.51469531
],
[
4.40082468,
4.27730022,
2.41103356
]
] |
[
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_3225"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1178443586859474242178072
|
11784435868594742421780720947653622160402890973641279928739133710833484184821068611481065197449605304081494106635749216183986229900796863258341892795027849
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,956.435558
|
[
[
-39.74112423,
-21.72900087,
-41.53037981
],
[
-4.06814248,
-13.87181356,
12.58661572
],
[
24.41439541,
78.66868,
12.59692829
],
[
0.85899543,
-34.73347246,
-33.60655236
],
[
58.21005167,
80.45207261,
-4.86727722
],
[
-55.40705577,
-68.55447639,
77.911684
],
[
-61.56600279,
88.8743604,
-27.60055946
],
[
44.35329416,
-30.98915526,
18.72268449
],
[
-4.27249128,
-16.57171178,
-27.28306599
],
[
-48.41530783,
25.53061109,
58.73380418
],
[
-12.20020152,
-1.05517265,
26.69905413
],
[
21.81318065,
-10.54534543,
52.28764398
],
[
42.11330702,
-16.56652746,
24.3554795
],
[
12.38041301,
-10.8119264,
22.88604016
],
[
65.18649185,
-54.87186441,
-4.60858102
],
[
-8.69503268,
-40.93390051,
-41.62205252
],
[
-33.86157584,
-3.93989957,
-19.52442199
],
[
38.67519819,
58.36796587,
-69.54200861
],
[
30.74448653,
5.89955094,
-1.76355115
],
[
-23.45661177,
49.26700598,
-74.70267001
],
[
1.97521818,
10.27764472,
-19.80793443
],
[
-15.52008613,
-37.95403033,
48.9486031
],
[
-10.74226417,
12.69297387,
-0.98238981
],
[
-22.77915003,
-46.9025613,
11.71289295
]
] |
[] | null | null | null | null | null | null | 117.643056
| 59.991292
| null |
CO_8262109859250135340500018
|
8262109859250135340500018144944756373451105434286176316181834859784595703477685310054336989587081210449313228335296464032508163751739565288379967402025780
|
7523185563037933971700652148890114450743889997039163535572901429064828052585284417091786508816656709312039807579930390051583525801901422726175539306417177
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.55635302,
7.08518902,
2.58184898
],
[
4.51049002,
2.46299301,
2.14005498
],
[
1.49852498,
6.42563202,
2.266184
],
[
1.45918399,
2.47219303,
2.423609
],
[
3.08817201,
4.55547898,
0.03516298
],
[
2.86036301,
0.29028701,
4.39505498
],
[
0.04484999,
4.39072398,
0.00477498
],
[
5.85380801,
0.209927,
4.614954
],
[
4.55493001,
5.353282,
1.01326399
],
[
4.40480899,
1.13671999,
0.686771
],
[
1.52732101,
5.43287899,
0.77321898
],
[
1.299131,
1.31134001,
0.67255502
],
[
4.221475,
8.62055199,
3.61713299
],
[
4.412375,
3.58968599,
3.67061598
],
[
1.21811602,
8.67450299,
3.80549998
],
[
1.59188598,
3.72957998,
3.81845699
],
[
3.161462,
5.97828801,
3.49583001
],
[
2.769053,
1.32062401,
3.06564102
],
[
5.83262499,
5.85010302,
3.38411799
],
[
0.006619,
1.45446801,
3.23756801
],
[
2.90599698,
7.53309697,
1.69608199
],
[
2.99754702,
3.27831101,
1.414443
],
[
0.11966698,
7.61689198,
1.581933
],
[
0.09576801,
3.49352798,
1.634395
]
] |
[
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_254"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1178301808377429813832060
|
11783018083774298138320601617987446927871676570082536764728395592095062684679396297391361089472606742812806582849796121264951705393193569743082066292948854
| 2025-04-16T19:49:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.165223
|
[
[
-17.31853507,
9.77225091,
6.5623833
],
[
-6.61648579,
-15.47953545,
14.48241856
],
[
13.66202167,
-34.29547418,
35.28972979
],
[
13.29663126,
26.10532454,
25.45621217
],
[
24.36383312,
-35.42714457,
3.90646413
],
[
44.53652802,
7.58029349,
4.36622118
],
[
-18.06381901,
-1.11261942,
-62.74510126
],
[
-29.2264297,
0.02811127,
-19.5436901
],
[
5.29805523,
-24.14547753,
43.45524522
],
[
9.84574723,
-0.19695384,
32.09342814
],
[
-12.92546197,
-11.51637313,
-14.40049841
],
[
-17.48787424,
-24.27379717,
-14.06138631
],
[
-12.41991414,
50.07794392,
3.31208392
],
[
-30.7168999,
-26.10561135,
-42.79450461
],
[
19.29366209,
15.55133188,
3.29130476
],
[
10.70240602,
5.51662769,
-9.93753205
],
[
-12.48892603,
-2.80647296,
-16.96457671
],
[
6.91371794,
17.64305289,
29.52413751
],
[
6.83006987,
2.70760094,
21.55966169
],
[
-44.80233264,
11.45060757,
3.27793472
],
[
11.17145385,
10.08982819,
1.60395773
],
[
-15.41600176,
-2.40177734,
-8.17122439
],
[
28.32887057,
17.01850423,
-45.69842971
],
[
23.23966954,
4.21975997,
6.13575394
]
] |
[] | null | null | null | null | null | null | 65.303041
| 35.471414
| null |
CO_2072508366234779770687930
|
2072508366234779770687930755088793893861004019190590441539764197863053739555621405185851460598302783732210865233439034283980910973614318132765806093168355
|
348477297449859030382436217809960173414442120502407447515287336786882419195881599822150695534571718236967274072107559521465722843538201627420134110644421
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.77264702,
6.62122302,
1.18010501
],
[
3.73148899,
2.861598,
1.15978
],
[
0.01282302,
6.74184601,
1.17761798
],
[
-0.06059101,
2.87394201,
1.18632898
],
[
5.68448621,
2.96064321,
3.65057482
],
[
5.68091622,
-0.91040279,
3.60075479
],
[
1.91435421,
2.81712721,
3.71036381
],
[
1.93115824,
-1.04883979,
3.68542882
],
[
3.75636698,
4.76548202,
0.70053998
],
[
3.71403497,
0.88702802,
0.74921402
],
[
0.036626,
4.84080299,
0.85849002
],
[
0.09697099,
1.000719,
0.76147701
],
[
5.96059222,
4.72349625,
4.04299081
],
[
5.93801323,
1.0231332,
4.16213682
],
[
1.6428122,
4.6808362,
4.06092479
],
[
1.90025021,
0.88987325,
4.11368382
],
[
3.8226222,
2.91357522,
3.37135079
],
[
3.83916121,
6.34691521,
3.15851883
],
[
0.01941324,
2.75085321,
3.10416883
],
[
0.06204222,
-0.96172779,
3.17646582
],
[
5.67192201,
6.68539698,
1.59755802
],
[
5.67501399,
2.88413,
1.64189201
],
[
1.88306603,
6.541961,
1.78087401
],
[
1.930297,
2.83519698,
1.61536499
]
] |
[
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_4985"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1178317010119730540180310
|
11783170101197305401803106503051297658744930472114128334301023603067692995912958393985631834465071729962306610025249781662964989745630950634888723219773441
| 2025-04-16T17:18:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.646139
|
[
[
-20.67201621,
-11.16540204,
24.95277023
],
[
-47.02317794,
30.34321193,
20.100465
],
[
14.59328918,
-0.18874008,
-16.7423171
],
[
68.52933171,
-9.58288796,
-14.69640128
],
[
21.15225146,
-26.49499214,
20.4490921
],
[
-10.84334004,
27.24984741,
16.98797251
],
[
-18.96964115,
-11.86508405,
-40.51775869
],
[
15.08671243,
22.05714978,
-40.679535
],
[
26.46019939,
27.88498837,
0.98303336
],
[
7.80401517,
-61.62533858,
11.94442946
],
[
-15.33359208,
9.71280301,
-2.650189
],
[
0.11425,
4.41665748,
-3.14389225
],
[
-5.12958382,
-15.11628603,
-4.40514162
],
[
-14.00977448,
-1.32814149,
18.69097017
],
[
7.30412024,
12.66803899,
26.93038792
],
[
11.28962909,
35.62526686,
-14.24622237
],
[
19.38474731,
-0.37564693,
12.28734762
],
[
5.24381967,
-4.71175571,
-9.42055218
],
[
-8.68366377,
1.73697189,
2.34866833
],
[
-7.00042348,
-5.1751648,
13.55182943
],
[
-9.58949271,
-4.09803065,
-34.88965166
],
[
-44.94562454,
6.87356618,
-4.88344568
],
[
9.83470703,
-0.24801981,
6.73940452
],
[
-4.5967642,
-26.59300374,
10.30874352
]
] |
[] | null | null | null | null | null | null | 70.739559
| 32.256121
| null |
CO_2956694863773103534714631
|
2956694863773103534714631637740311341508865254554346154460888103944011548162464908427501261158545105839805682178230462155282908165450267783789328639727340
|
11631420887877303402087628371222589781664942522648766885889161468600352366855394051713890999079626166292595920903494066720722570143268556603982570893147450
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.809007,
6.59721198,
1.19853498
],
[
3.81018002,
2.77305098,
1.15241703
],
[
0.02592302,
6.72231599,
1.25869101
],
[
-0.08427301,
2.93147803,
1.230229
],
[
5.66559522,
2.92863222,
3.61804884
],
[
5.71141022,
-0.93896677,
3.6345788
],
[
1.93420021,
2.8027292,
3.68022282
],
[
1.87153023,
-1.05550075,
3.71858881
],
[
3.702992,
4.704178,
0.76760198
],
[
3.75988998,
0.97007101,
0.77354199
],
[
0.047917,
4.77193899,
0.739915
],
[
-0.02203902,
0.97261699,
0.81324097
],
[
5.72134425,
4.80305921,
4.06387284
],
[
5.83356523,
0.97439021,
3.94797683
],
[
1.90326022,
4.68452224,
4.00500679
],
[
1.8083572,
0.84448921,
4.0810448
],
[
3.79307522,
2.77183721,
3.19777081
],
[
3.75828324,
-0.93838779,
3.23906082
],
[
0.04758124,
2.88193624,
3.16298381
],
[
0.04088222,
-0.99864875,
3.17326181
],
[
5.69170699,
6.66006199,
1.72767101
],
[
5.75733799,
2.87842298,
1.61988501
],
[
1.90836398,
6.66849501,
1.557667
],
[
1.968432,
3.01997398,
1.60522199
]
] |
[
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_4971"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1180095451100762339807352
|
11800954511007623398073527578069982063626860626230979719259135766395954841140360219200195045308970278933567627068925638361046882980968754800877665785551394
| 2025-04-16T17:56:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.228103
|
[
[
-2.82362104,
25.43303324,
46.20008767
],
[
8.28374646,
-0.53045468,
-45.93359731
],
[
23.92422556,
-33.94419532,
-60.86581682
],
[
-22.08006965,
-0.64089182,
68.79257547
],
[
-0.30660021,
14.25456892,
-79.3679982
],
[
-8.01393985,
43.58143803,
92.21574499
],
[
-17.11416531,
-34.71569471,
-80.47009525
],
[
29.24345886,
22.31234795,
42.4815168
],
[
-22.36964098,
-7.98272921,
-1.34333034
],
[
-21.65914244,
-11.38261012,
7.99094297
],
[
-2.87086027,
0.45038191,
-19.8173795
],
[
-36.62164904,
-6.88788045,
-16.01933751
],
[
-0.44665286,
-5.81787569,
6.13791588
],
[
-4.09375602,
2.07559446,
-7.83638012
],
[
34.0228131,
-8.80574275,
20.29137382
],
[
18.90789144,
-23.1979855,
-0.4397613
],
[
-15.35421722,
36.14991463,
15.97839499
],
[
6.90194303,
-24.20433059,
-0.97626099
],
[
-14.01576316,
-30.19255309,
-1.05741841
],
[
-2.53277676,
13.43415135,
13.12713126
],
[
29.62639599,
12.73899595,
-25.3496649
],
[
13.39581132,
12.19685724,
-5.96783519
],
[
5.99655491,
5.6756543,
32.22917785
]
] |
[] | null | null | null | null | null | null | 102.309866
| 42.83716
| null |
CO_8494895570846083430822032
|
8494895570846083430822032252569660817302160971822358289933154674774132689451948334298627172119201841124495320144310328121520704542553316418005104236088601
|
11195852312059513380980728215081541111156241013872370481013278226039290013150056834754959549998959050164701435830052968542717646495090519401400362019645408
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.83429001,
3.17691599,
3.38002999
],
[
3.45418503,
2.261949,
5.83635902
],
[
4.24620001,
2.20903598,
1.49662698
],
[
0.83280497,
3.46068401,
7.76478898
],
[
1.92667499,
0.13610402,
1.524924
],
[
3.27322397,
5.10609299,
7.92659799
],
[
0.81023699,
0.60918901,
5.92650997
],
[
4.43726602,
4.91452601,
3.38217601
],
[
1.82744002,
1.96327702,
4.81567199
],
[
3.66658899,
3.62987103,
4.53499199
],
[
4.94550097,
3.03275498,
0.03115901
],
[
3.74753401,
0.67088197,
0.23251599
],
[
1.66537801,
4.825543,
9.03862599
],
[
4.30186401,
0.848353,
4.78248602
],
[
0.97628599,
4.81106598,
4.27031298
],
[
0.16781698,
3.39626102,
2.524885
],
[
5.15729999,
1.946747,
6.85370101
],
[
2.43067298,
1.92805302,
2.05978202
],
[
2.64339499,
3.49462099,
7.12338498
],
[
0.17531902,
0.62002698,
2.05021301
],
[
4.91622303,
4.73415298,
7.05553499
],
[
2.42235501,
0.80415997,
6.901557
],
[
2.97791402,
4.272127,
2.11372698
]
] |
[
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_2791"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1180000369898457530869956
|
11800003698984575308699567368926421257882718911068896065629993600807307167094213796339219134543780932668723736852889342777460002696291303358519730281211532
| 2025-04-16T20:30:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,944.810011
|
[
[
7.01731958,
-12.75039289,
11.82367975
],
[
-7.01731958,
12.75039289,
-11.82367975
],
[
7.01510892,
12.75396085,
-11.82027969
],
[
-7.01510892,
-12.75396085,
11.82027969
],
[
7.01731958,
-12.75039289,
-11.82367975
],
[
-7.01731958,
12.75039289,
11.82367975
],
[
-7.01510892,
-12.75396085,
-11.82027969
],
[
7.01510892,
12.75396085,
11.82027969
],
[
25.24660205,
27.27571292,
-12.64299907
],
[
-25.24660205,
-27.27571292,
12.64299907
],
[
-25.23443529,
27.2776648,
-12.66102172
],
[
25.23443529,
-27.2776648,
12.66102172
],
[
-25.24660205,
-27.27571292,
-12.64299907
],
[
25.24660205,
27.27571292,
12.64299907
],
[
25.23443529,
-27.2776648,
-12.66102172
],
[
-25.23443529,
27.2776648,
12.66102172
],
[
-15.63681998,
0.05519394,
3.39198199
],
[
15.63681998,
-0.05519394,
-3.39198199
],
[
-15.64708357,
-0.05275227,
-3.39368923
],
[
15.64708357,
0.05275227,
3.39368923
],
[
-15.63681998,
0.05519394,
-3.39198199
],
[
15.63681998,
-0.05519394,
3.39198199
],
[
15.64708357,
0.05275227,
-3.39368923
],
[
-15.64708357,
-0.05275227,
3.39368923
]
] |
[] | null | null | null | null | null | null | 39.258131
| 24.671566
| null |
CO_8086312584813993841616319
|
8086312584813993841616319023865006299377351220036520434347756423047431966438852166153735817008200543067181003052786159507303522994132278973025438287768241
|
1604641198198829356974156045349445966660069141413086905706297302695754397319313512535869867558884163339872305651209474752569909807127474260173300967374707
|
[
[
6.34806021,
0,
0
],
[
0.00002952,
5.52784582,
0
],
[
0,
0,
10.43308743
]
] |
[
[
2.30088398,
3.2757962,
3.87060116
],
[
4.04720581,
2.25204938,
6.56248668
],
[
5.4748041,
2.25205117,
1.34590108
],
[
0.87328569,
3.27579459,
9.08718688
],
[
2.30086946,
0.51187341,
1.34594291
],
[
4.04722033,
5.01597235,
9.08714505
],
[
0.87327116,
0.51187139,
6.56244485
],
[
5.47481862,
5.01597431,
3.87064299
],
[
2.00921155,
1.9464484,
5.32392481
],
[
4.33887824,
3.58139718,
5.10916303
],
[
1.16487644,
1.94647074,
0.1074145
],
[
5.1832134,
3.5813749,
10.32567305
],
[
4.33886372,
0.81747421,
0.10738063
],
[
2.00922607,
4.71037137,
10.32570692
],
[
5.18319882,
0.81745193,
5.32395868
],
[
1.16489085,
4.71039371,
5.10912916
],
[
0.23065755,
3.36234921,
2.8182373
],
[
6.11743224,
2.16549637,
7.61485054
],
[
3.40469401,
2.165445,
2.39833981
],
[
2.94339578,
3.36240058,
8.03474785
],
[
0.23064297,
0.59842624,
2.39830647
],
[
6.11744682,
4.92941934,
8.03478119
],
[
2.9433812,
0.59847761,
7.61488382
],
[
3.40470859,
4.92936797,
2.81820396
]
] |
[
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_4521"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1180173039821686186198150
|
118017303982168618619815056041810338579363068402252112093978352875581079201036240202854728373828077950017671123774511410338645460508901015001419004211850
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.506995
|
[
[
25.83080955,
-33.63531452,
-38.17148332
],
[
10.78706853,
25.44843216,
15.98050088
],
[
-4.11073592,
-2.55189766,
21.36422625
],
[
-13.11593024,
7.58650612,
-32.88264214
],
[
2.75167087,
-1.52089743,
13.05706303
],
[
-22.55283973,
10.685314,
-3.21032231
],
[
6.42779497,
-6.4450127,
21.4818276
],
[
2.48240304,
-0.41981481,
-19.52079091
],
[
-5.9002715,
26.90734205,
-27.71199008
],
[
-40.68909192,
6.08855687,
8.86354627
],
[
13.04313325,
34.92730569,
-9.79323279
],
[
11.61331424,
16.35467158,
62.54387279
],
[
21.52501588,
-29.53421932,
-26.37150714
],
[
17.10638531,
24.33051659,
-39.11468656
],
[
-20.45550066,
-29.41682097,
-3.19897435
],
[
-10.681284,
2.13784077,
-5.47916224
],
[
5.09474889,
-17.25137029,
15.95955382
],
[
-16.90024545,
12.29071285,
7.35376632
],
[
25.41572435,
-8.87781184,
-4.18858416
],
[
-13.79682715,
-19.48010744,
21.56512574
],
[
-3.8100267,
-2.68636,
2.43945967
],
[
9.93467758,
-14.93757879,
19.03443419
]
] |
[] | null | null | null | null | null | null | 65.681659
| 31.522527
| null |
CO_2241478146706146265937158
|
2241478146706146265937158667832176599439716162828822644147565468384164531210146502103995758487206022477339244009739689493065931031935986929589076327781491
|
13308465485673262889501378779118110429908415953507696137689022637562506891583412161998621947219064209382248060089240360674374137552790567283010197017681321
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.66670197,
6.87817001,
1.25027502
],
[
3.78764898,
2.92867497,
1.09897298
],
[
-0.08163702,
6.50582201,
1.05701298
],
[
0.00531998,
2.67639898,
1.266049
],
[
5.63780923,
2.7334772,
3.55229084
],
[
-1.44839576,
-1.02932876,
3.71638981
],
[
1.92474424,
2.94241623,
3.6366718
],
[
1.63399325,
-0.86742576,
3.74667182
],
[
3.82330002,
4.80098002,
0.80470302
],
[
4.17321001,
1.02455299,
0.83134497
],
[
-0.17728999,
4.62259501,
0.83031599
],
[
7.25913101,
0.77325401,
0.57981898
],
[
5.80236721,
4.68093225,
4.03172479
],
[
5.62935822,
0.80754724,
4.15770681
],
[
2.04714823,
4.93360824,
4.10415481
],
[
2.16048625,
0.98660823,
4.01269282
],
[
3.79776521,
3.03317124,
3.10274979
],
[
0.1129722,
2.57503725,
3.21720284
],
[
5.45130399,
6.65954302,
2.00853199
],
[
5.76858602,
2.96812101,
1.646201
],
[
1.82210899,
6.75186599,
1.78259601
],
[
1.89455198,
2.937742,
1.436849
]
] |
[
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_5588"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1180716482653946551304939
|
11807164826539465513049394402435292529782146301736181442803059225832899883479278848394962671942334291956322992509687215503214526141672292283085008660828524
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.671973
|
[
[
1.51029097,
9.24991883,
50.02465287
],
[
25.6268945,
-3.65661136,
-62.87124508
],
[
-3.63240384,
7.3478473,
-46.08009362
],
[
-49.48381542,
0.51672109,
63.73344493
],
[
73.44476464,
10.72436751,
-76.59905327
],
[
-46.2790132,
42.87860766,
60.69129333
],
[
6.25782585,
-16.30576728,
-74.92430675
],
[
5.03741396,
-5.46882191,
87.1720482
],
[
1.47153815,
25.21517453,
-22.2315402
],
[
-1.28134988,
3.34408505,
-7.81100441
],
[
-1.21519274,
-18.50268506,
-11.5740229
],
[
-18.14357041,
-32.69636497,
-23.53616698
],
[
22.20967667,
15.20425799,
12.87026095
],
[
-17.47852713,
5.62482588,
-8.03797241
],
[
7.11391102,
-18.79469779,
10.24525174
],
[
23.36251126,
-30.80881071,
0.64112284
],
[
-14.23613375,
38.32935562,
11.93490765
],
[
0.75919985,
-3.9433908,
-4.2752897
],
[
18.7335568,
6.04999997,
14.27823766
],
[
-35.21409247,
33.70648101,
-2.73343135
],
[
7.70321195,
-25.50715243,
-6.45685047
],
[
5.79293374,
-27.29260902,
33.64904811
],
[
-12.05962424,
-15.21472431,
1.89071649
]
] |
[] | null | null | null | null | null | null | 106.66096
| 45.070834
| null |
CO_1049541562843487419869887
|
10495415628434874198698874431531110243856907071185446632593004221337217534945592737123795436469282224626908044216512210568896419681043697024729026597011126
|
4810268514539809848959898503880458948224370371902582869224777020487352416454368504929360888028647874679281447555922965161494594158451376104686177709444883
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.81200498,
3.18460499,
3.46954498
],
[
3.34324201,
2.21729898,
5.82697703
],
[
4.39375299,
2.06159498,
1.47624101
],
[
0.91475701,
3.39562802,
7.72488399
],
[
1.93744999,
0.25721899,
1.40191701
],
[
3.29864501,
5.12647298,
7.85127898
],
[
0.69370798,
0.550175,
5.92031299
],
[
4.49894703,
4.96991298,
3.341284
],
[
1.660218,
1.83736898,
4.80437501
],
[
3.50807702,
3.52133899,
4.51442901
],
[
5.16997299,
2.92527797,
0.06425101
],
[
3.48682902,
0.92401698,
0.22315002
],
[
1.82299599,
4.59965099,
9.046473
],
[
4.28960001,
0.772044,
4.77681303
],
[
0.94967298,
4.73554598,
4.480526
],
[
0.09478602,
3.42539799,
2.558805
],
[
5.05426701,
2.01345398,
6.80467698
],
[
2.58137399,
2.00903302,
2.20279301
],
[
2.600229,
3.54837699,
6.94591602
],
[
0.27991698,
0.52455399,
2.05195099
],
[
5.06018803,
4.93275902,
7.30604601
],
[
2.37946699,
0.88878002,
6.85511201
],
[
2.85175102,
4.65416498,
2.428116
]
] |
[
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_2644"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1180673435045292484873049
|
11806734350452924848730496619871195845209815205042498122068266559984151473393679917927944807644164066494477351892064448210107042426452805547334518687370745
| 2025-04-16T19:56:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.234283
|
[
[
-43.23349637,
139.34412678,
-112.27591809
],
[
-67.49791868,
-50.35641164,
-62.71538779
],
[
1.07460131,
226.63549037,
-16.29584628
],
[
89.64012281,
-75.85334946,
-24.46586738
],
[
114.4713806,
149.31598273,
-26.987254
],
[
-1.68838949,
-127.3396407,
-92.91304111
],
[
-150.20513246,
176.37541793,
26.05614051
],
[
-7.96763832,
-258.61545193,
83.62839974
],
[
-54.66042133,
-20.85937803,
75.18866999
],
[
-24.89043276,
-3.78113202,
-35.10508965
],
[
12.07393851,
-39.77136915,
18.36945376
],
[
-21.15814218,
70.25503944,
34.25214576
],
[
-0.79761661,
125.13977049,
31.03874529
],
[
-57.03570376,
-25.69203747,
30.88069122
],
[
30.66328014,
-12.22007808,
-31.20173877
],
[
128.61784223,
-68.45090986,
-64.57991005
],
[
-31.14528522,
-66.07990941,
-4.95704023
],
[
42.40198962,
-56.25536801,
79.96459614
],
[
71.94992157,
-77.85513248,
17.61375929
],
[
-28.42327884,
-34.6226715,
6.76542378
],
[
-6.21213303,
-27.11114499,
28.01880009
],
[
21.25419484,
-15.89239585,
35.42272299
],
[
1.80727114,
-1.10130629,
-11.04768177
],
[
-19.03895372,
74.79187329,
15.34522005
]
] |
[] | null | null | null | null | null | null | 271.917532
| 110.984722
| null |
CO_9060974415290234224107380
|
9060974415290234224107380104187887266659190701205499781351484426749152778440107017221585920320025807932429476514166580082588711191141574628965191859478871
|
11368268985679422847122839989534395762289501614694679682336136828936901540685811559233998905126595620930676158554035316715566301190551117220045945789296067
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52162201,
6.17275001,
2.315483
],
[
4.41449399,
2.68273799,
2.36976098
],
[
1.51057599,
5.40849302,
2.42258499
],
[
1.392767,
2.723843,
2.147232
],
[
2.851553,
4.47773898,
0.05751897
],
[
2.94206401,
0.93787799,
4.62736099
],
[
0.09027499,
4.23219602,
4.587905
],
[
5.89915701,
0.99553799,
4.28407497
],
[
4.682706,
5.42012201,
0.58436298
],
[
4.52717202,
1.39336,
0.97215401
],
[
1.342357,
5.50896902,
0.57577898
],
[
1.48424799,
1.31634899,
0.93842902
],
[
4.75167398,
8.54920598,
3.83256798
],
[
4.50541701,
3.43250702,
3.94991102
],
[
1.45817702,
9.21173199,
4.03111301
],
[
1.44173903,
3.46138999,
3.937244
],
[
3.03239001,
6.03923103,
3.67191998
],
[
2.84681797,
1.79217698,
2.79959102
],
[
5.83311501,
5.69489401,
3.454375
],
[
0.04504801,
1.72575602,
2.73976399
],
[
2.94979603,
6.95602299,
1.613313
],
[
2.86843201,
4.010565,
1.83926401
],
[
0.16767299,
7.077145,
1.92165998
],
[
5.861701,
3.56605299,
1.599822
]
] |
[
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_218"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1178185196031068964203601
|
11781851960310689642036012230045208977459876222320975874569549393724976708302733750108477255236125135720538545533599817399146827491890578558718316862363714
| 2025-04-16T17:20:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.013314
|
[
[
-0.10992638,
0.10992638,
0
],
[
0.10992638,
-0.10992638,
0
],
[
-0.01530804,
-0.06731879,
-36.37816291
],
[
0.01530804,
0.06731879,
36.37816291
],
[
-0.06731879,
-0.01530804,
-36.37816291
],
[
0.06731879,
0.01530804,
36.37816291
]
] |
[] | null | null | null | null | null | null | 36.378228
| 24.303972
| null |
CO_5304042974478435373783867
|
5304042974478435373783867626760620464952726029495932578947165403478859685875711192989905060431606264073292773802405443584602849485586521106275286901376542
|
6232975376303783145300441771407645757538454879867280890588865509096367297830924250939114346660975520888773304901478528165297971017841544776347138656593211
|
[
[
4.73491952,
0,
0
],
[
-0.00001054,
4.73491952,
0
],
[
-2.3674969,
-2.36750217,
6.04281037
]
] |
[
[
-0.00020851,
3.55136898,
1.51070243
],
[
2.36762047,
-1.18395176,
4.53210755
],
[
0.0000473,
1.18372184,
0.98432437
],
[
2.36736453,
1.18369526,
5.05848568
],
[
-0.00002674,
-1.18370128,
4.00572949
],
[
2.3674385,
3.55111831,
2.03708056
]
] |
[
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_7183"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1178612282541418941736395
|
11786122825414189417363957219388546905435409746395142047393224764283414368149993662629073337907649305454229555653877181790055996700945993735339937549072774
| 2025-04-16T17:10:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.107159
|
[
[
-11.06145754,
39.49410471,
-16.03309205
],
[
-33.38873583,
-43.30426448,
-20.03600775
],
[
9.1855386,
-7.24274142,
41.15520146
],
[
23.17672361,
8.47753071,
-14.15854429
],
[
11.24957502,
-10.50685847,
24.29501008
],
[
26.61900231,
12.38709449,
7.86737389
],
[
-22.15988392,
-4.63180185,
-6.26715908
],
[
-29.70846281,
9.3288792,
32.21568182
],
[
23.21788301,
33.79727234,
-18.72921903
],
[
24.72616606,
11.68194816,
-13.83284414
],
[
-12.73949963,
-23.71646254,
11.42303509
],
[
-12.32897587,
5.66592242,
25.73351851
],
[
-13.36228499,
-3.50833788,
-34.70569698
],
[
-8.053721,
-13.90853751,
-40.93096903
],
[
22.29729869,
-6.11025932,
10.24211726
],
[
23.03996626,
28.37404583,
15.68856488
],
[
1.23403391,
-12.99551632,
0.14939976
],
[
27.98732359,
-4.37396608,
18.60765788
],
[
-47.77659864,
-1.44257353,
30.11726545
],
[
-39.86503618,
10.76136411,
4.82045785
],
[
-9.02837978,
2.96485602,
-27.59778879
],
[
14.47476454,
-7.63047102,
-12.07256733
],
[
-5.02098672,
-5.63940628,
-28.39818314
],
[
37.28573393,
-17.92182864,
10.44679505
]
] |
[] | null | null | null | null | null | null | 58.23666
| 35.333435
| null |
CO_1219935284822704913036236
|
12199352848227049130362365779383600284551471263669869442104659603957252279739719349414939755538408380502721404560203680916415296847585805923547694388070230
|
13026556507187002959048060491921172896456376911242016343435930936065690863500964444427016928614336299757567913237768907011460110398691982350884829616233428
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.77387402,
6.52744398,
1.255546
],
[
3.81603997,
2.85255299,
1.246991
],
[
0.02297402,
6.73039102,
1.15395
],
[
-0.01675799,
2.91306398,
1.20247301
],
[
5.7280412,
2.91504623,
3.60355679
],
[
5.72505923,
-0.95881679,
3.59214582
],
[
1.90553124,
2.79971924,
3.62945382
],
[
1.92039022,
-1.05198876,
3.6301018
],
[
3.56914,
4.63329301,
0.82451901
],
[
3.65191099,
0.85816997,
0.95211698
],
[
0.06626998,
4.89410199,
0.71766997
],
[
0.02504501,
1.00890902,
0.68007003
],
[
5.97587925,
4.81899724,
4.10091583
],
[
5.71793921,
1.06680525,
4.12627681
],
[
1.68074923,
4.66657223,
4.10511982
],
[
1.83170022,
0.82282522,
4.06031079
],
[
3.78043222,
3.00340523,
3.26237081
],
[
3.79003022,
-1.12606479,
3.21644183
],
[
0.06142224,
2.74014124,
3.1059928
],
[
0.07130325,
-0.98372177,
3.16385283
],
[
5.726729,
6.63697499,
1.67654
],
[
5.64912399,
3.05161698,
1.65827402
],
[
1.92222498,
6.67836602,
1.74075598
],
[
1.80738399,
2.99891399,
1.61433601
]
] |
[
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_5271"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179041664434804923874653
|
11790416644348049238746535526781377059069312446987815690708788305358842711044397211849482550871253153661845563759998829098207386651739373095196294552377789
| 2025-04-16T16:08:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,917.218231
|
[
[
3.41693782,
-66.96169873,
14.88860456
],
[
-3.41693782,
66.96169873,
-14.88860456
],
[
-22.31415288,
-34.06102713,
11.98598778
],
[
22.31415288,
34.06102713,
-11.98598778
],
[
3.41693782,
-66.96169873,
-14.88860456
],
[
-3.41693782,
66.96169873,
14.88860456
],
[
22.31415288,
34.06102713,
11.98598778
],
[
-22.31415288,
-34.06102713,
-11.98598778
],
[
49.22217359,
56.91902596,
-24.92600212
],
[
-49.22217359,
-56.91902596,
24.92600212
],
[
2.53831782,
-29.08079409,
46.65182661
],
[
-2.53831782,
29.08079409,
-46.65182661
],
[
-49.22217359,
-56.91902596,
-24.92600212
],
[
49.22217359,
56.91902596,
24.92600212
],
[
-2.53831782,
29.08079409,
46.65182661
],
[
2.53831782,
-29.08079409,
-46.65182661
],
[
18.01668481,
80.2291836,
75.14772747
],
[
-18.01668481,
-80.2291836,
-75.14772747
],
[
19.50053666,
56.43883969,
45.28041302
],
[
-19.50053666,
-56.43883969,
-45.28041302
],
[
18.01668481,
80.2291836,
-75.14772747
],
[
-18.01668481,
-80.2291836,
75.14772747
],
[
-19.50053666,
-56.43883969,
45.28041302
],
[
19.50053666,
56.43883969,
-45.28041302
]
] |
[] | null | null | null | null | null | null | 111.393464
| 71.960832
| null |
CO_1207460479809076210511324
|
12074604798090762105113243151936259508484068151258131406754103214408147922924232428970043777982570988930721856962428422159054830989647450402346299555192783
|
7060592785859680832551750907111534683700047713412843120927899702164183268231312856791255768594279781830446562344541655738359346901284989438065022880322238
|
[
[
6.36618283,
0,
0
],
[
2.90210557,
6.12256257,
0
],
[
0,
0,
11.70891472
]
] |
[
[
4.02722009,
3.62822487,
4.34392382
],
[
5.2410681,
2.49433761,
7.36499096
],
[
6.67274281,
2.49433968,
1.5104868
],
[
2.59554549,
3.62822304,
10.19842817
],
[
2.57616746,
0.56694369,
1.51053373
],
[
6.69212077,
5.55561899,
10.19838124
],
[
1.1444927,
0.56694143,
7.36494403
],
[
8.12379559,
5.55562123,
4.34397081
],
[
3.0368177,
2.15585834,
5.97496956
],
[
6.23147049,
3.96670415,
5.73394528
],
[
2.19008397,
2.15588307,
0.12054986
],
[
7.07820431,
3.96667953,
11.58836467
],
[
4.78041783,
0.90542284,
0.12051182
],
[
4.48787038,
5.21713971,
11.58840264
],
[
5.62715164,
0.90539816,
5.97500754
],
[
3.6411365,
5.21716441,
5.73390725
],
[
1.99652322,
3.72408966,
3.16286999
],
[
7.27176491,
2.39847284,
8.54604486
],
[
4.55125549,
2.39841586,
2.69162465
],
[
4.7170327,
3.72414663,
9.01728994
],
[
0.54547054,
0.66280829,
2.69158725
],
[
8.72281758,
5.45975421,
9.01732735
],
[
3.26598002,
0.66286525,
8.54608213
],
[
6.00230817,
5.45969724,
3.16283258
]
] |
[
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_3435"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1179129669788052625289476
|
11791296697880526252894760440756461001608662094867870006375086528696167941589806866529786210497603820177611749398600163395451171496411023247391120390988295
| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.13814
|
[
[
0.04116647,
-0.03822792,
-0.01740685
],
[
-0.04116647,
0.03822792,
0.01740685
],
[
0.01965261,
0.04538533,
9.11143329
],
[
-0.01965261,
-0.04538533,
-9.11143329
],
[
0.0453573,
0.0185334,
9.10669687
],
[
-0.0453573,
-0.0185334,
-9.10669687
]
] |
[] | null | null | null | null | null | null | 9.111568
| 6.092403
| null |
CO_4646616503690772593663822
|
4646616503690772593663822364959046285955664240448597607176310282058490077206344634172269206456326937092390182685269191350248188568389133433311751721097989
|
5567861876291546625645439906718905305729189897970701280630062849004603208084844078156144212242701250426461851486198743883110775511534450616666380710024303
|
[
[
3.48035349,
0,
0
],
[
1.02112332,
3.32718614,
0
],
[
-2.25076981,
-1.66361628,
4.49367292
]
] |
[
[
0.76573598,
2.49551716,
1.12341797
],
[
1.48497079,
-0.83194746,
3.37025428
],
[
0.25531723,
0.83179192,
0.73198247
],
[
1.99538939,
0.8317777,
3.76168977
],
[
-0.25529043,
-0.83177211,
2.97881879
],
[
2.50599703,
2.49534163,
1.51485351
]
] |
[
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_6486"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6309175860406454647183589
|
6309175860406454647183589525342903524907302099007843496788796306846046321725656790670213441589227782848299407978111031625467532261088046762167206027004577
| 2025-04-16T18:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.672489
|
[
[
-16.68172197,
32.42575372,
4.33571014
],
[
-31.95772713,
48.9779318,
-38.79287655
],
[
18.3863289,
29.13771623,
9.78302526
],
[
10.6092707,
-50.49251837,
18.35439063
],
[
7.94722298,
-1.91499367,
-13.25766891
],
[
32.40163056,
9.65673449,
-42.00750153
],
[
-21.82223388,
9.70719883,
22.23928511
],
[
-20.08971867,
-11.63192438,
-1.25165763
],
[
4.02759861,
17.59606535,
5.72783295
],
[
-20.19593696,
-44.56523412,
2.8558883
],
[
-11.84394815,
-4.84258016,
-7.24183201
],
[
-9.41365382,
15.26942872,
27.20849917
],
[
-19.51785262,
-20.99131489,
67.76131646
],
[
24.95151769,
8.51580761,
16.11194793
],
[
36.84255842,
31.82916259,
30.99268839
],
[
16.19573586,
-2.48636992,
4.41509745
],
[
-7.03024199,
-15.95376079,
20.57097517
],
[
-0.49967098,
3.3039752,
-42.50126764
],
[
11.42035531,
10.87236779,
24.27947809
],
[
17.32969419,
3.91581831,
-11.04844451
],
[
-6.46917124,
-14.50263798,
-11.66687822
],
[
5.40567299,
-13.35721251,
42.65749555
],
[
24.36320345,
-15.00285455,
-7.30579945
],
[
5.37129984,
73.68112873,
7.74560974
],
[
12.5357873,
43.81033694,
-12.85123801
],
[
7.42633909,
-15.72889869,
-16.09249804
],
[
10.08233527,
-30.3542241,
-33.40833946
],
[
-7.99638606,
-24.27962504,
-43.23465776
],
[
-5.51224802,
15.5181133,
-21.00113765
],
[
-14.84990071,
26.78475938,
-5.64233776
],
[
-13.84199533,
2.13382492,
-19.57751032
],
[
28.36000421,
21.70454164,
36.37172633
],
[
23.65778418,
-41.52260687,
-0.76672788
],
[
2.95669832,
-29.16889177,
69.17967567
],
[
-56.53771199,
6.01114239,
13.30522298
],
[
39.72747419,
16.01576928,
-13.64579715
],
[
-37.33776564,
-17.30496203,
14.10939509
],
[
-9.09035344,
-7.79590617,
-9.74184464
],
[
-14.39337611,
-30.66761083,
-3.14587922
],
[
26.76787717,
-13.21770572,
-12.92823943
],
[
-5.74252519,
-7.67132973,
17.23043031
],
[
-30.12908226,
15.15742448,
42.37813911
],
[
7.04586459,
-23.56941357,
-5.08483524
],
[
-2.91277533,
-13.36790305,
-22.32391986
],
[
27.82509965,
-1.87938921,
-91.27041464
],
[
-37.77136329,
10.24486697,
-11.8245263
]
] |
[] | null | null | null | null | null | null | 95.43614
| 39.542187
| null |
CO_4273573869362020349133803
|
4273573869362020349133803145843993081097029644818025235099129758452580289391883378552816474435077026884170575125709123922927010545979823063546940389884044
|
3409068533601455231464463359631758694995566224553482231468411944113083537061788821162642847335637972705188934236054145646746819499502527189565498934874052
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
2.03479845,
4.63009445,
6.17727263
],
[
3.69591198,
6.73731499,
1.37587397
],
[
1.99610644,
0.69797643,
6.0836146
],
[
3.79161802,
2.93216199,
1.09878401
],
[
-1.86213453,
4.69273248,
6.1017376
],
[
-0.19295999,
6.66397001,
1.35473101
],
[
-1.73022355,
0.94927747,
5.91258362
],
[
0.06645101,
2.99095898,
1.16484301
],
[
3.93469046,
0.95670643,
8.37573761
],
[
5.63868502,
2.81885302,
3.43829701
],
[
3.76868147,
-2.81621454,
8.57633865
],
[
5.58848203,
-1.07920303,
3.64827401
],
[
0.15787146,
1.10832143,
8.3576616
],
[
1.84756199,
2.70666702,
3.53889397
],
[
-0.05188456,
-2.90164957,
8.48060763
],
[
1.75581102,
-1.03966798,
3.69093401
],
[
1.78970746,
-1.04231657,
5.64035865
],
[
3.58932203,
1.002423,
1.00013902
],
[
-1.95615054,
2.84800047,
5.49376263
],
[
-0.24317901,
4.84940498,
0.952344
],
[
-1.69429352,
-0.99493255,
5.63430761
],
[
0.044384,
1.00041599,
0.69714599
],
[
3.58513147,
2.89712643,
8.92057962
],
[
5.51100698,
4.56460401,
3.86226901
],
[
3.96420542,
-0.91064557,
8.97277464
],
[
5.56965998,
0.89927498,
4.09065598
],
[
0.02785145,
2.91850646,
9.1241006
],
[
2.00282498,
4.58617999,
4.30951797
],
[
0.01006146,
-0.81327458,
9.00054063
],
[
1.98863599,
0.84432802,
4.16343902
],
[
2.07078446,
0.83793344,
8.15503164
],
[
3.71602002,
2.54957297,
3.03653998
],
[
1.85848447,
-2.46173553,
8.13693563
],
[
3.69919198,
-0.88600401,
3.18555402
],
[
-1.68518755,
0.96825847,
7.99768661
],
[
-0.09724002,
2.54662398,
3.18776402
],
[
-1.81510257,
-2.70573953,
8.01756764
],
[
-0.09940902,
-0.957815,
3.35424302
],
[
3.87070647,
4.99428747,
6.52396062
],
[
5.56969401,
6.884388,
1.74411302
],
[
3.90040946,
1.01153544,
6.41734865
],
[
5.74991601,
2.83557402,
1.33644302
],
[
0.04471347,
4.67084544,
6.53157463
],
[
1.75650101,
6.64413301,
1.76329797
],
[
0.14705344,
1.27660043,
6.59202964
],
[
1.95033901,
3.23731602,
1.64401602
]
] |
[
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_7592"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.