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_1300326235404125733742169
|
13003262354041257337421693717441488221921858617970954115244532141194670379576895022682633699821681480478449851691105525266351071836562580275038478955413289
| 2025-04-16T18:52:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.038006
|
[
[
-32.80984543,
33.30974716,
24.89041181
],
[
-10.33086583,
-10.71731514,
-8.41043587
],
[
35.72092059,
14.86744743,
-4.94142443
],
[
10.8048743,
-34.57320039,
15.39837096
],
[
27.99445978,
1.07122927,
-13.9476468
],
[
-22.74276214,
2.77768332,
10.72296803
],
[
-21.20182027,
-15.75769568,
-23.97727171
],
[
12.26445577,
15.96152665,
-35.41744779
],
[
20.36817252,
-1.76413865,
36.01243672
],
[
15.08416598,
27.47377181,
36.32247209
],
[
-5.75080888,
-5.56687542,
-14.653136
],
[
7.61339315,
-23.39445634,
-29.40689317
],
[
3.21459695,
3.2819786,
41.45648457
],
[
-12.28473097,
17.47076128,
25.61723255
],
[
3.93941004,
3.41778437,
-4.71054535
],
[
25.7924766,
-5.81544789,
-31.41148169
],
[
-13.5892108,
-31.40260343,
2.05409474
],
[
-14.70281691,
2.52500383,
-9.03000294
],
[
13.08797979,
30.88279004,
-18.21861289
],
[
-7.23951605,
6.02453338,
7.10387138
],
[
-1.42429211,
-1.55678163,
4.19863088
],
[
-24.97190501,
-2.32329943,
3.23832855
],
[
4.01131831,
-6.02624035,
5.13697879
],
[
-12.84766271,
-20.16620253,
-18.02738215
]
] |
[] | null | null | null | null | null | null | 52.967517
| 29.979187
| null |
CO_1204108701587010045367748
|
12041087015870100453677483460731245653484125693720683588420336187247900137388139063516980699488113588229843996907375695110695949403418909988796597425767388
|
10967496200918614533066059863744373271235680400664142214815518894870317065576221708419931138610640677674277300677236272908875563395421115085221097883996691
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81717601,
6.50808001,
1.20702399
],
[
3.80481602,
2.85930301,
1.23207799
],
[
-0.01210599,
6.72053901,
1.225695
],
[
-0.03657297,
2.944564,
1.20733599
],
[
5.7023752,
2.87402324,
3.68049382
],
[
5.76491321,
-0.95436376,
3.61135183
],
[
1.93101922,
2.84908523,
3.64406679
],
[
1.90436324,
-1.03161475,
3.7237458
],
[
3.58587899,
4.730643,
0.69802199
],
[
3.66403698,
0.83182002,
0.71948601
],
[
0.05113498,
4.81304299,
0.77715601
],
[
-0.039839,
1.02179301,
0.84203599
],
[
5.81271723,
4.76365223,
3.83071681
],
[
5.73966521,
0.91687124,
3.9446328
],
[
1.80281021,
4.68610421,
4.0536558
],
[
1.77082324,
0.91762023,
4.2046388
],
[
3.85550623,
3.06782822,
3.25643382
],
[
3.82772024,
-1.05517377,
3.2510298
],
[
-0.03377379,
2.59303023,
3.1937778
],
[
0.02727925,
-1.00241279,
3.13467383
],
[
5.69356398,
6.64663703,
1.55528702
],
[
5.732492,
2.97396101,
1.54377202
],
[
1.891967,
6.70826898,
1.61210701
],
[
1.94281501,
3.02934698,
1.73718302
]
] |
[
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_4683"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1300944050112397989765420
|
13009440501123979897654201590050343800888434660704503821654820653862817220171452962133499664182370482067090707982368777213054467719314494631379601658722810
| 2025-04-16T18:41:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,077.213313
|
[
[
1.30035214,
-0.91752685,
0.83263331
],
[
0.99333205,
0.16638674,
-0.08320045
],
[
-0.65886548,
-0.08172423,
0.70641248
],
[
0.17743402,
0.30312994,
1.09448494
],
[
-0.40494053,
-0.68217013,
0.3858267
],
[
-0.62326809,
0.13621149,
0.42744081
],
[
0.08949716,
0.60738644,
-0.23907869
],
[
0.23091392,
-0.1559343,
-1.30315056
],
[
-0.92713274,
0.64825195,
0.04656059
],
[
-0.84910273,
0.491919,
0.24564807
],
[
-0.14609739,
-1.07570691,
-0.9956687
],
[
-0.64751044,
0.1717599,
-0.08035985
],
[
0.59827035,
1.25480599,
-0.4742882
],
[
-0.34460418,
1.65580767,
-0.26015854
],
[
-0.19283294,
-0.11052095,
-1.14485158
],
[
0.05987457,
0.01381087,
-0.09127406
],
[
-0.42519505,
-1.30730628,
-0.00591902
],
[
0.63647731,
-0.0431393,
0.19500877
],
[
0.01022169,
-0.33427773,
-0.146594
],
[
-0.07208323,
0.23209625,
-0.11687372
],
[
0.61371825,
-0.42251527,
-0.20755321
],
[
0.58153507,
-0.55073723,
1.21496172
]
] |
[] | null | null | null | null | null | null | 1.796121
| 1.010013
| null |
CO_1249550937278608378050296
|
12495509372786083780502968299614832233101433330467259160507459238584214107359508804366342492528415983165885386173135784487434083846086079577323268366093127
|
5601225953471713293864199486925825058860757561334412937585356455058438465032557339577937803334758858114869196189561231273024358098994356899038599641075161
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.90689546,
3.42547861,
3.30063848
],
[
3.41155319,
2.26700837,
5.92457938
],
[
4.46972794,
2.24727885,
1.12957262
],
[
0.74278741,
3.28184025,
8.08782852
],
[
1.80938655,
0.62936234,
1.23837366
],
[
3.19565904,
4.98341625,
8.1405437
],
[
0.79752599,
0.56461954,
5.78522479
],
[
4.46319984,
4.93936553,
3.50540088
],
[
3.46696061,
3.4890514,
4.52487261
],
[
0.9529076,
1.95295414,
0.13454499
],
[
4.14664948,
3.6197749,
9.14268898
],
[
3.56369697,
0.82857624,
0.07473495
],
[
1.55363085,
4.73721423,
9.11134213
],
[
4.28781003,
0.81826615,
4.72476079
],
[
0.93917276,
4.59360306,
4.59607025
],
[
0.16901687,
3.30550521,
2.50506298
],
[
5.09776735,
2.03135974,
6.80141137
],
[
2.73382335,
2.09062338,
2.16830744
],
[
2.3472261,
3.3891586,
7.06088025
],
[
0.19734314,
0.52514021,
2.18681476
],
[
2.45510329,
0.65710593,
6.6906393
],
[
2.77547626,
4.87434363,
2.46612334
]
] |
[
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_2184"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1300847969704349658177009
|
13008479697043496581770091859605620876621533969910697338511568714478035493720950407842561702518059673261635170981481793660071067662454298782805778763328409
| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.178924
|
[
[
30.04346109,
-5.21829729,
20.21340667
],
[
-9.74388059,
20.98412265,
19.16944919
],
[
-34.366571,
-10.29761924,
12.76153105
],
[
13.26652622,
21.83600964,
31.28568781
],
[
-6.8719569,
34.29209507,
-12.18180799
],
[
33.63714041,
-60.06008441,
-47.59901795
],
[
11.85230178,
45.17304016,
-21.65451106
],
[
-9.1573574,
-79.54493534,
-21.70803286
],
[
-18.95809019,
19.58237272,
15.37199496
],
[
-8.3981785,
8.65906467,
4.00515438
],
[
17.4132443,
1.85055058,
9.06562836
],
[
-24.1866508,
41.2220163,
17.70623664
],
[
3.19179599,
34.50008883,
36.33163036
],
[
-4.09955585,
-25.98563145,
-19.21217597
],
[
27.2922452,
21.13668464,
29.57083796
],
[
-1.48461431,
-40.40972132,
-53.62372602
],
[
-7.57561286,
5.6831894,
-4.51823731
],
[
-14.17772832,
22.40386692,
-14.28435233
],
[
-4.89347852,
-15.29619656,
-30.24706131
],
[
-0.48698667,
45.5347505,
-39.39342748
],
[
32.58965688,
-15.6794975,
-16.61580266
],
[
-11.84741842,
-31.9453718,
26.33026366
],
[
-41.12676148,
9.73488342,
-8.63352107
],
[
28.08846941,
-48.15538712,
67.85985978
]
] |
[] | null | null | null | null | null | null | 87.822913
| 44.134874
| null |
CO_1274840615157304181392565
|
12748406151573041813925659578772112801158061350738081440571479746704660291360810303900728119190866019727639016783214948094829161541552828479440676652513891
|
6978729787777736067041433048891143684103605598853105978829077045419830193970892277385387300498002533260985085400709227060593877390106265879773774150430027
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.473392,
7.02543702,
2.32512001
],
[
4.421406,
2.27913202,
2.26611997
],
[
1.52441498,
6.91627702,
2.32058099
],
[
1.45546398,
2.284725,
2.26986501
],
[
2.97921997,
4.635208,
0.03342998
],
[
2.91537199,
0.05716702,
0.13601797
],
[
5.88973702,
4.59274999,
4.63978401
],
[
0.02585999,
0.05647898,
4.63523298
],
[
4.517406,
5.496897,
0.91091498
],
[
4.45677001,
0.845453,
0.94643298
],
[
1.47143698,
5.51152298,
0.952861
],
[
1.50753798,
0.86394002,
0.942407
],
[
4.41870698,
8.37659202,
3.627705
],
[
4.45914501,
3.80607901,
3.66996398
],
[
1.36176701,
8.43166402,
3.69212698
],
[
1.52248602,
3.81872603,
3.80698797
],
[
3.06723803,
6.07199001,
3.23047799
],
[
2.96867702,
1.40811701,
3.22484601
],
[
0.01296098,
6.21732801,
3.37058899
],
[
0.05294498,
1.40341299,
3.29179699
],
[
2.85738601,
8.01645801,
1.47531998
],
[
3.01173098,
3.22682,
1.35603501
],
[
0.16998898,
7.85121802,
1.38392398
],
[
5.821717,
3.163018,
1.19295603
]
] |
[
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_182"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1300859146741769410402729
|
13008591467417694104027297369962592765681389838699980653227624898743596110601473199071250352409710339556762287053117392375301691839820303707735846402518423
| 2025-04-16T17:09:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.191214
|
[
[
-15.70348107,
-5.08446435,
-3.61370281
],
[
23.28997332,
-20.01434014,
32.98609684
],
[
8.7031346,
20.93814275,
-27.50172934
],
[
-0.3428621,
-36.82114959,
21.31457309
],
[
5.74994138,
-5.39587798,
-47.46282033
],
[
-19.06537897,
-34.36382836,
22.22763646
],
[
-13.20771506,
-5.34376927,
-48.08420648
],
[
26.91785054,
21.91707617,
-2.86576712
],
[
-42.7554511,
12.59925106,
8.57505278
],
[
22.41144393,
-22.64263758,
30.45064057
],
[
11.9487324,
8.11244834,
7.99592428
],
[
22.2700201,
-1.63603588,
9.64831067
],
[
41.78261139,
21.84111015,
-12.1451333
],
[
-17.69789716,
-11.67183858,
11.21708408
],
[
-19.64200239,
5.92687145,
-6.62996087
],
[
-18.17545971,
-2.38969467,
5.56694535
],
[
17.43109905,
-8.41499051,
-22.75637001
],
[
6.32669079,
-22.33257445,
35.78796646
],
[
19.8032538,
-15.72123786,
-20.02305758
],
[
-11.92446202,
13.12971281,
-19.16993192
],
[
-14.3068175,
-7.52230793,
-24.24277538
],
[
0.02873386,
-12.72795574,
-8.4725913
],
[
-8.95009807,
26.16321922,
-12.86280993
],
[
22.74225139,
32.69076078,
37.63513058
],
[
-5.60876925,
-3.98597743,
13.93913943
],
[
0.07621093,
9.15665072,
-0.60579838
],
[
4.91062659,
-32.87533099,
24.58972354
],
[
-8.78268981,
42.97452017,
2.9633379
],
[
-9.01172859,
-15.26208954,
8.58064282
],
[
0.91069135,
40.64921989,
3.11628466
],
[
-12.94453416,
21.91912628,
46.33214343
],
[
-9.5001844,
-34.88550982,
21.58753513
],
[
-6.57444502,
38.61106966,
-11.33611267
],
[
18.45852425,
17.42911207,
-6.97532071
],
[
-15.75887801,
-18.20303219,
25.1937306
],
[
-21.96895414,
-33.59568005,
-3.98592845
],
[
-22.65186577,
10.2858163,
4.29406093
],
[
-18.159522,
3.51059071,
-23.4846531
],
[
43.11206829,
2.68526175,
2.56478497
],
[
25.42495255,
8.08968928,
-26.41557679
],
[
-35.63140248,
11.00990175,
-14.89263429
],
[
-35.02922839,
-12.41741641,
-12.92080937
],
[
26.87946861,
-20.24992761,
-1.90820715
],
[
14.37829909,
-12.47770378,
10.13832677
],
[
14.50678663,
-2.28006217,
-0.9415311
],
[
5.33046943,
28.67587452,
-27.40764951
]
] |
[] | null | null | null | null | null | null | 54.793238
| 33.824855
| null |
CO_2039359120726710918038777
|
2039359120726710918038777979120102111838171747324584134107810521663932565254194338554002186656467128655927055039566424628909559960875071634056621463125925
|
4296787470187530887639382380040952163968641285457044471033270603785078416289371818600453830650745676553273489672088011209425038400998377281991176050192596
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.46307997,
6.93296901,
7.011378
],
[
4.46474201,
6.94220602,
2.28840998
],
[
4.45264799,
2.35865799,
6.96646302
],
[
4.27268999,
2.55286599,
2.08833198
],
[
1.49322501,
6.99286003,
7.01030203
],
[
1.53693198,
7.08857401,
2.24867702
],
[
1.507687,
2.3083,
7.119135
],
[
1.30323799,
2.16367798,
2.519492
],
[
3.06268901,
4.58804799,
4.60900298
],
[
2.898477,
4.80490699,
9.11516597
],
[
2.98116999,
9.195217,
4.65258703
],
[
2.95226099,
0.09656897,
0.00424199
],
[
0.00729503,
4.59488199,
4.66502602
],
[
5.90457902,
4.73097199,
9.24564801
],
[
0.00509301,
9.18917099,
4.85837702
],
[
5.92498499,
9.263575,
9.21708901
],
[
4.41595002,
5.52285198,
5.65909703
],
[
4.45208198,
5.74833298,
0.659304
],
[
4.38436502,
0.931535,
5.549369
],
[
4.45140198,
0.86473098,
1.03017798
],
[
1.619493,
5.54829498,
5.63474402
],
[
1.50659102,
5.55105702,
0.90677501
],
[
1.51819498,
0.72063601,
5.65623
],
[
1.39897701,
0.793555,
0.87953101
],
[
4.41301399,
8.36315599,
8.38924099
],
[
4.48458002,
8.36725098,
3.76878598
],
[
4.46233299,
3.93760702,
8.22940798
],
[
4.60042698,
3.486601,
3.77329103
],
[
1.53845501,
8.49595398,
8.29666397
],
[
1.47630398,
8.20827502,
3.79968702
],
[
1.558135,
3.66583402,
8.30958299
],
[
1.516126,
3.84197098,
3.56123102
],
[
2.92383501,
5.989587,
7.824896
],
[
3.01307901,
5.93292101,
3.152332
],
[
3.05114897,
1.470593,
7.902207
],
[
2.99549397,
1.62751702,
3.17694203
],
[
0.17558202,
5.993401,
7.87374398
],
[
0.05151101,
6.05343801,
3.326013
],
[
5.76845299,
1.39794199,
7.93244
],
[
2.972898,
7.87301499,
6.15820499
],
[
3.08718102,
7.907269,
1.490352
],
[
3.03408698,
3.236446,
6.09687901
],
[
5.79485898,
7.97167998,
6.19392102
],
[
0.00944798,
7.87519102,
1.37507402
],
[
0.06199899,
3.17092798,
6.07683701
],
[
0.01213202,
3.05674,
1.47223001
]
] |
[
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_7364"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1300941706231383079814943
|
13009417062313830798149439575969299811490877668093776493185590040627019746621902737190329420884225901879057693679574183070639361833049828383034672282169546
| 2025-04-16T16:26:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,977.901455
|
[
[
-0.23651783,
-0.27004443,
409.7223972
],
[
0.23651783,
0.27004443,
-409.7223972
],
[
0.16364411,
0.28367326,
-225.44957735
],
[
-0.16364411,
-0.28367326,
225.44957735
],
[
-0.06096602,
-0.00230181,
-55.55717609
],
[
0.06096602,
0.00230181,
55.55717609
]
] |
[] | null | null | null | null | null | null | 409.722554
| 230.243193
| null |
CO_5673087037887843968958046
|
5673087037887843968958046261461367257854802402054036025200400546719795713278618871210288621001679826697095473939621740982507796279738162925520945530274794
|
11524696340488438645552774390017481831178482142596109266906938825830387161304642933524810120861473386219531333036196452091783956892190700214793779663373277
|
[
[
4.94409267,
0,
0
],
[
-0.00000748,
2.96645561,
0
],
[
-2.47207418,
-1.48328192,
5.38433017
]
] |
[
[
-0.00021192,
2.22494715,
1.34608219
],
[
2.47222277,
-0.74177357,
4.03824733
],
[
0.00005236,
0.74160437,
0.87706327
],
[
2.47195837,
0.74156915,
4.50726629
],
[
-0.00002037,
-0.74161425,
3.56922836
],
[
2.47203104,
2.22478771,
1.81510115
]
] |
[
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_6779"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1300035871169275053389652
|
13000358711692750533896521974422131350020576920916954516803143623050480588482821800068229533557510608336389943564386760900620586575366550845814282179473017
| 2025-04-16T15:45:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.179932
|
[
[
-22.69450139,
-26.77083668,
9.16439562
],
[
-8.14390388,
24.0864144,
-21.04358442
],
[
20.53052952,
-6.56715481,
12.98627425
],
[
3.6518676,
9.16726397,
48.9866702
],
[
6.54484338,
28.40154837,
1.24384252
],
[
-1.67858768,
-24.51861284,
2.88704996
],
[
-23.37661573,
-7.62115901,
17.16252376
],
[
-2.27317769,
12.03275816,
-17.91119416
],
[
-20.15851341,
9.65140324,
-7.85697723
],
[
-11.59473186,
20.80889955,
6.52933969
],
[
10.19980355,
12.58972898,
-18.0425642
],
[
4.30452752,
3.00780647,
-13.00505935
],
[
30.79213857,
-32.99296717,
18.38525868
],
[
5.19975001,
-19.51345172,
-43.49451561
],
[
-23.1255243,
0.83161179,
-6.57059705
],
[
-23.49280373,
14.96120535,
27.56112118
],
[
30.84974643,
4.07856689,
-18.67338835
],
[
41.79023739,
-2.13586087,
0.13134201
],
[
-31.97363681,
11.46166165,
33.10993885
],
[
-17.7501667,
-19.03139767,
2.76157772
],
[
4.90757619,
2.64219239,
1.31978787
],
[
37.32658557,
1.43485639,
6.02959171
],
[
-27.22994283,
-20.38158446,
-31.3754647
],
[
17.39450817,
4.37712124,
-10.28535479
]
] |
[] | null | null | null | null | null | null | 49.970679
| 31.619102
| null |
CO_1331487798756640551275391
|
1331487798756640551275391373215108674468757077460353515479432834171420033570551066503831793664434979354092643267802937436905298212193848668986985238979456
|
1174610714937146968348800379070488382054721348209360194770941966510537524268520149271447222004072824285932067808211536752695768494761834751586202934280113
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.833496,
6.65666901,
1.17428999
],
[
3.79369203,
2.74345098,
1.21829398
],
[
-0.08221398,
6.71475198,
1.16380497
],
[
0.004906,
2.85757599,
1.20092999
],
[
5.65581523,
2.85930624,
3.63076983
],
[
5.69712725,
-0.83052279,
3.6290998
],
[
1.9489642,
2.74840222,
3.65402479
],
[
1.9469002,
-1.02319178,
3.61680082
],
[
3.91340901,
4.64816099,
0.81502398
],
[
3.93005,
0.86671,
0.75227499
],
[
-0.05793099,
4.80991698,
0.906675
],
[
-0.06430001,
0.991238,
0.80354999
],
[
5.44241625,
4.88584322,
3.99543583
],
[
5.5595872,
1.06396822,
4.19436181
],
[
2.08813824,
4.68848122,
4.0696278
],
[
2.08231423,
0.86723923,
4.0248348
],
[
3.74462724,
2.76753024,
3.27774982
],
[
3.76335525,
-0.86721975,
3.19417781
],
[
0.02025024,
2.75750122,
3.15387281
],
[
0.00586821,
-0.7149028,
3.21932182
],
[
5.70134902,
6.67283998,
1.67041303
],
[
5.593578,
2.783176,
1.710198
],
[
1.96494102,
6.794579,
1.67836
],
[
1.86840702,
2.75714698,
1.61808401
]
] |
[
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_4884"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1302953006355019763409730
|
13029530063550197634097308396673769251614139317235580113181871179439236513902369957018981068783672866386365873714982205705915808154214359667426852875904325
| 2025-04-16T18:46:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.056065
|
[
[
12.14342605,
2.77601798,
34.09579893
],
[
-12.14342605,
-2.77601798,
-34.09579893
],
[
12.13836773,
-2.76373258,
-34.11344361
],
[
-12.13836773,
2.76373258,
34.11344361
],
[
12.14342605,
2.77601798,
-34.09579893
],
[
-12.14342605,
-2.77601798,
34.09579893
],
[
-12.13836773,
2.76373258,
-34.11344361
],
[
12.13836773,
-2.76373258,
34.11344361
],
[
32.04245985,
21.96779956,
-25.99385201
],
[
-32.04245985,
-21.96779956,
25.99385201
],
[
-32.03617702,
21.96744989,
-26.00792874
],
[
32.03617702,
-21.96744989,
26.00792874
],
[
-32.04245985,
-21.96779956,
-25.99385201
],
[
32.04245985,
21.96779956,
25.99385201
],
[
32.03617702,
-21.96744989,
-26.00792874
],
[
-32.03617702,
21.96744989,
26.00792874
],
[
-46.66982122,
17.20017806,
20.40063543
],
[
46.66982122,
-17.20017806,
-20.40063543
],
[
-46.66954149,
-17.19731651,
-20.40649839
],
[
46.66954149,
17.19731651,
20.40649839
],
[
-46.66982122,
17.20017806,
-20.40063543
],
[
46.66982122,
-17.20017806,
20.40063543
],
[
46.66954149,
17.19731651,
-20.40649839
],
[
-46.66954149,
-17.19731651,
20.40649839
]
] |
[] | null | null | null | null | null | null | 53.760757
| 45.604241
| null |
CO_4620715290538550644769233
|
4620715290538550644769233694354029767255338246924143001636615290748122633253047436341420006608314108394422433718454206093579571263575945649073411212216110
|
2307287471426514989918206416199994351811094491756387740421211410923904323791540456043040756108420218308182591792577957946742001882336107471011775702179360
|
[
[
7.18135689,
0,
0
],
[
0.0000271,
4.58588106,
0
],
[
0,
0,
10.96793558
]
] |
[
[
2.60291232,
2.71758885,
4.06902589
],
[
4.5784712,
1.86829215,
6.8989098
],
[
6.19346721,
1.86829369,
1.41489814
],
[
0.98791637,
2.71758748,
9.55303762
],
[
2.60289901,
0.42464838,
1.41494213
],
[
4.57848451,
4.16123274,
9.55299368
],
[
0.98790299,
0.42464672,
6.89886581
],
[
6.19348053,
4.1612344,
4.06906983
],
[
2.27295421,
1.61476663,
5.59685359
],
[
4.90842937,
2.97111431,
5.3710821
],
[
1.31778506,
1.61478515,
0.11292105
],
[
5.86359858,
2.97109585,
10.85501429
],
[
4.90841606,
0.67817372,
0.11288545
],
[
2.27296752,
3.90770722,
10.85504989
],
[
5.86358521,
0.67815526,
5.59688913
],
[
1.31779826,
3.90772574,
5.3710465
],
[
0.26093169,
2.78939282,
2.96271303
],
[
6.92045189,
1.79648812,
8.00522261
],
[
3.8516184,
1.79644548,
2.52128965
],
[
3.32976512,
2.78943552,
8.44664581
],
[
0.26091832,
0.49645224,
2.52125464
],
[
6.9204652,
4.0894287,
8.44668081
],
[
3.3297518,
0.49649493,
8.00525756
],
[
3.85163172,
4.08938601,
2.96267802
]
] |
[
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_3850"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1302944942318677142357820
|
13029449423186771423578208680648397293091745929751191149264168497492744424182623219823031893930653394228575825027953201603118300602038139395062089952758793
| 2025-04-16T18:07:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.392894
|
[
[
-0.40729132,
-0.08491449,
0.93530459
],
[
-0.00293148,
0.6500011,
-0.64713247
],
[
-0.27818799,
0.06938958,
-0.38451131
],
[
0.00225283,
-0.17711918,
-0.06935475
],
[
0.41008293,
-0.08729331,
0.93390511
],
[
-0.00283352,
-0.32757529,
-1.50850672
],
[
0.28624092,
0.07091478,
-0.38520411
],
[
-0.00063675,
0.36653764,
-0.57730234
],
[
-0.00421178,
0.06412826,
0.48472676
],
[
-0.18513702,
0.44258095,
0.20575509
],
[
0.00170697,
0.15343657,
-0.29563702
],
[
0.29469251,
-0.45496431,
-0.14879785
],
[
-0.00427464,
-0.72322476,
-0.65423383
],
[
0.18578057,
0.44165739,
0.20765118
],
[
-0.00157418,
-0.31036409,
0.0043726
],
[
-0.29249546,
-0.45235473,
-0.14856002
],
[
-0.06901869,
0.02373159,
-0.73434878
],
[
0.00065062,
-0.24366817,
-0.10878595
],
[
0.06323273,
-0.32551838,
-0.45252263
],
[
0.00142016,
0.16724036,
-0.10123697
],
[
0.06503793,
0.02071603,
-0.73415993
],
[
-0.00006286,
0.30349376,
1.08838415
],
[
-0.06619932,
-0.32241901,
-0.452075
],
[
-0.00154615,
0.41425281,
-0.0682282
],
[
0.20911324,
-0.23103283,
0.54758887
],
[
0.00235787,
0.55547364,
0.37831255
],
[
-0.3494108,
0.07993998,
-0.37792778
],
[
-0.00023783,
0.34945978,
-0.09095923
],
[
-0.20664354,
-0.22996941,
0.54930292
],
[
0.00069253,
-0.35347563,
0.90143512
],
[
0.34800451,
0.07893261,
-0.38029245
],
[
-0.11776925,
0.2640065,
-0.08151416
],
[
0.00324632,
0.15534654,
0.16078963
],
[
-0.26619647,
0.27801329,
-0.35776442
],
[
-0.00069253,
-0.20307558,
-0.31307189
],
[
0.11681086,
0.26349574,
-0.0759312
],
[
0.00080464,
-0.40130264,
0.52132471
],
[
0.2684142,
0.2796223,
-0.36259172
],
[
0.00032191,
0.29040372,
0.56610812
],
[
0.0009094,
-0.09038561,
-0.47517665
],
[
-0.27984625,
0.01048754,
0.21935588
],
[
-0.2492933,
-0.09079841,
0.58129725
],
[
-0.00331625,
-0.20554529,
0.26478311
],
[
0.27810417,
0.011656,
0.22001358
],
[
-0.00167214,
-0.3972446,
0.63436435
],
[
0.25161607,
-0.09264552,
0.5810733
]
] |
[] | null | null | null | null | null | null | 1.543666
| 0.579003
| null |
CO_3150670366504553417906692
|
315067036650455341790669227769366438938332667929945539907559374441975922706419476635592762522187855446654381802878828672321375073323349906051720292359031
|
4463906250844029293511900879590332109133848986777009205012929197868293437520084509162341908259547021419767839394995625710711925987448849749109096331633300
|
[
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] |
[
[
1.92041482,
4.73774908,
6.07166546
],
[
3.80313515,
6.64268579,
1.20943702
],
[
1.81794406,
0.95595689,
6.01752657
],
[
3.80303415,
2.87189766,
1.18859457
],
[
-1.92071418,
4.73768763,
6.07174872
],
[
0.0000153,
6.67511807,
1.37465533
],
[
-1.8179674,
0.95588559,
6.0176067
],
[
-0.00009826,
2.79117713,
1.16494758
],
[
3.80320086,
0.92856307,
8.63579209
],
[
5.71081146,
2.85872204,
3.60684812
],
[
3.80319941,
-2.81166491,
8.49434581
],
[
5.67371239,
-0.95598099,
3.66530331
],
[
0.0001657,
0.95101505,
8.42984038
],
[
1.89573162,
2.85876725,
3.60683562
],
[
0.00008445,
-2.88715436,
8.49332157
],
[
1.93267619,
-0.9559236,
3.66530474
],
[
2.00499168,
2.8308014,
5.64775628
],
[
3.80316577,
4.75377097,
0.75487141
],
[
2.05085707,
-0.92477437,
5.70302433
],
[
3.80314821,
0.95437484,
0.75903975
],
[
-2.00508173,
2.8307681,
5.64778653
],
[
0.00005709,
4.83640429,
0.81092493
],
[
-2.05093264,
-0.92479897,
5.70307707
],
[
0.00010863,
0.86745366,
0.78377819
],
[
5.73352657,
4.75126844,
4.08928921
],
[
3.80307688,
-0.95005497,
8.91145993
],
[
5.659885,
0.95580891,
4.04872488
],
[
-0.00002352,
2.83694607,
8.89379429
],
[
1.87271071,
4.75130132,
4.08927835
],
[
-0.00004179,
-0.92302307,
8.83029131
],
[
1.94650438,
0.95584584,
4.04873717
],
[
2.03812764,
1.11624444,
8.01840306
],
[
3.80316367,
2.89223588,
3.16036273
],
[
1.92062824,
-2.96859058,
8.09844647
],
[
3.8031712,
-0.98928637,
3.22866839
],
[
-2.03819614,
1.1162865,
8.01830915
],
[
0.00001778,
2.82591019,
3.22282627
],
[
-1.92066391,
-2.96858946,
8.09846746
],
[
0.00000955,
-0.92603066,
3.32504362
],
[
3.80308364,
4.71204904,
6.50023291
],
[
5.68969772,
6.6574666,
1.67376121
],
[
5.71911783,
2.85124204,
1.59402368
],
[
-0.00002488,
4.78152471,
6.4780195
],
[
1.91663209,
6.65746218,
1.67377393
],
[
-0.0000069,
0.90657175,
6.44800215
],
[
1.88719585,
2.85131371,
1.59405228
]
] |
[
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_7762"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7553355973879799369809113
|
7553355973879799369809113618781658642740945992488168817126088337462143828909094498488535740267580667505582374813109894065250856887137262044815339621892853
| 2025-04-16T15:40:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.312261
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-35.1722264,
-9.2020989
],
[
0,
35.1722264,
9.2020989
],
[
0,
35.16807748,
-9.19002303
],
[
0,
-35.16807748,
9.19002303
]
] |
[] | null | null | null | null | null | null | 36.356074
| 24.235027
| null |
CO_1386711065787224851473849
|
1386711065787224851473849136711985438277992888575908939929393601535694946258633218412599736239582622145178391613346981126104420032900717037185038592066057
|
2824772996847665935719395864594496300807330093633800335341180573058417028270438608840409789256020640570754847280249289143356427344124711979250329278545863
|
[
[
3.76043511,
0,
0
],
[
0,
3.17263589,
0
],
[
0,
-0.00007167,
4.98058979
]
] |
[
[
1.88021745,
1.58628206,
2.49029505
],
[
0,
0,
0
],
[
1.88021745,
0.61828603,
0.97064364
],
[
1.88021745,
2.55427814,
4.00994641
],
[
0,
0.96796747,
3.46093964
],
[
0,
2.20459665,
1.51965046
]
] |
[
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_1874"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7546854327661886441455339
|
7546854327661886441455339020943187934520751327543611974383333854250446279546909588851536244113060671839813836390611085094753100087671480657369968014632973
| 2025-04-16T20:32:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.423171
|
[
[
-27.22468151,
78.52524824,
-148.92053626
],
[
27.22468151,
-78.52524824,
148.92053626
],
[
-27.01698843,
-78.54507582,
148.96036638
],
[
27.01698843,
78.54507582,
-148.96036638
],
[
-27.21004532,
78.53528081,
148.88281883
],
[
27.21004532,
-78.53528081,
-148.88281883
],
[
27.02746209,
78.54169643,
149.01222312
],
[
-27.02746209,
-78.54169643,
-149.01222312
],
[
24.52136228,
-96.83540105,
106.6452151
],
[
-24.52136228,
96.83540105,
-106.6452151
],
[
-24.52202706,
-96.88299022,
106.68009193
],
[
24.52202706,
96.88299022,
-106.68009193
],
[
-24.5154155,
96.84592342,
106.64748208
],
[
24.5154155,
-96.84592342,
-106.64748208
],
[
24.5354039,
96.86941718,
106.68077058
],
[
-24.5354039,
-96.86941718,
-106.68077058
],
[
87.78058214,
-30.9346397,
35.13218647
],
[
-87.78058214,
30.9346397,
-35.13218647
],
[
87.80277438,
30.92832203,
-35.10557918
],
[
-87.80277438,
-30.92832203,
35.10557918
],
[
87.80239669,
-30.92661506,
-35.12209758
],
[
-87.80239669,
30.92661506,
35.12209758
],
[
-87.78874664,
-30.93086167,
-35.13109503
],
[
87.78874664,
30.93086167,
35.13109503
]
] |
[] | null | null | null | null | null | null | 170.598723
| 138.730334
| null |
CO_5159074055139389353018073
|
5159074055139389353018073418437129625344745730230412367066066651892192202463722509120041955793912132464645294939798182126651185752490417503857369323175683
|
23779221002607903077603002852561160080124697269001722888984162612590842642854759597310619375478164234717489441747278309764396080736207308725099334745249
|
[
[
5.35690379,
0,
0
],
[
0.00002263,
4.21405286,
0
],
[
0,
0,
8.52901607
]
] |
[
[
1.9416334,
2.49724386,
3.16420413
],
[
3.41529307,
1.71680915,
5.36481199
],
[
4.61999278,
1.71681061,
1.10026985
],
[
0.73693369,
2.49724258,
7.42874636
],
[
1.94162218,
0.39021752,
1.10030405
],
[
3.41530429,
3.82383563,
7.42871217
],
[
0.73692247,
0.39021591,
5.36477779
],
[
4.620004,
3.82383724,
3.16423833
],
[
1.69550187,
1.48383968,
4.35229162
],
[
3.66142465,
2.73021333,
4.1767245
],
[
0.98299733,
1.48385668,
0.08781102
],
[
4.37392924,
2.73019638,
8.44120487
],
[
3.66141343,
0.62318685,
0.08778335
],
[
1.69551309,
3.59086616,
8.44123254
],
[
4.37391801,
0.6231699,
4.35231929
],
[
0.98300846,
3.59088316,
4.17669683
],
[
0.19464248,
2.56322583,
2.30390002
],
[
5.16228404,
1.65082718,
6.2251161
],
[
2.87310015,
1.65078788,
1.96063516
],
[
2.48382637,
2.56326518,
6.56838082
],
[
0.19463126,
0.4561994,
1.96060792
],
[
5.16229526,
3.75785366,
6.56840806
],
[
2.48381515,
0.4562387,
6.22514329
],
[
2.87311137,
3.75781431,
2.30387278
]
] |
[
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_3952"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7548080885215376302291608
|
7548080885215376302291608605992706705344955462994469893585431126036071828463200883189360717578742191000440220408897855123117668118923986575392007616791157
| 2025-04-16T18:47:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.653479
|
[
[
47.54523002,
60.8724564,
44.32664524
],
[
55.56781765,
-87.9408191,
37.90552495
],
[
-85.11430849,
34.51953872,
-18.52274339
],
[
-54.87459997,
-39.23426101,
-28.86751805
],
[
11.35354755,
0.63921287,
3.61876821
],
[
1.85386683,
-32.61482251,
-5.91365542
],
[
-4.14901309,
19.23204545,
-1.30291273
],
[
-5.46298697,
-69.58340584,
-6.86461771
],
[
-0.7215597,
27.36322284,
46.20597839
],
[
-7.59909248,
55.36644224,
19.3228229
],
[
2.3756321,
-72.22815881,
-26.33025658
],
[
64.11906156,
-37.27572205,
7.25376067
],
[
6.67725589,
-19.68324587,
-49.20194029
],
[
24.37141013,
120.84187547,
31.12236534
],
[
6.48025335,
-52.93872238,
-80.34344747
],
[
-6.48650108,
124.89616518,
28.00721403
],
[
-36.99106238,
12.65271708,
14.9984259
],
[
-77.91877121,
-47.34479911,
-10.80036157
],
[
33.17415119,
15.17241768,
6.11237935
],
[
-5.78914891,
-18.94234841,
70.91033697
],
[
-26.51978715,
-37.26711672,
-24.14720572
],
[
-43.73066962,
52.43206923,
13.93537528
],
[
99.05471407,
-24.80784103,
1.18873266
],
[
2.78456753,
15.87309318,
-72.61368456
]
] |
[] | null | null | null | null | null | null | 128.162127
| 71.394018
| null |
CO_7837061281313168494367868
|
7837061281313168494367868417554559952123633938363773002598365323859211527871358574725360544640649773445229482607373517901111655129009105945658095099711666
|
12015323924328594526110941490877762660504287242019139500751571226644178258614812884684158166092810061406050255708166760635635158659414548251872839464517197
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.62089999,
6.48545302,
1.12905501
],
[
3.69805901,
2.78908198,
1.20339198
],
[
0.04504198,
6.839098,
1.20752898
],
[
0.03347401,
3.01565198,
1.24619501
],
[
5.64350323,
2.91380022,
3.62774881
],
[
5.84544621,
-0.80544476,
3.58598583
],
[
1.77684322,
2.52195924,
3.64980079
],
[
2.09200822,
-0.99759977,
3.63747583
],
[
3.83926599,
4.548096,
0.65426999
],
[
3.84283698,
0.83368701,
0.74342403
],
[
-0.028461,
4.92682202,
1.002967
],
[
7.301907,
1.14278701,
0.73562702
],
[
5.76291123,
4.82664221,
4.13722781
],
[
5.56177625,
0.90212524,
4.08439983
],
[
1.75494322,
4.77984024,
4.21686179
],
[
2.00707924,
0.69811121,
4.01368683
],
[
3.88101421,
2.73470722,
3.1190458
],
[
3.94740225,
-0.76571175,
3.1358648
],
[
-0.04574975,
2.57802424,
3.35961883
],
[
0.12658523,
-0.64952475,
3.07761683
],
[
5.793782,
6.90794999,
1.69578199
],
[
5.82093499,
2.66809301,
1.70128703
],
[
1.84017002,
6.79460001,
1.57351702
],
[
1.88554199,
2.73956798,
1.83524798
]
] |
[
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_5190"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7538569049453653687163525
|
7538569049453653687163525437485198949629771218538475757105909049436600413882609798501263880817370379098912341693056005398127493259598342948280949807951022
| 2025-04-16T18:32:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.327038
|
[
[
-9.92046099,
6.60123381,
21.87118036
],
[
4.68535169,
-6.41587311,
27.94142071
],
[
8.93288686,
-21.92897707,
-13.2446137
],
[
-9.84047203,
30.43960744,
-19.29150722
],
[
-20.30057399,
-32.52077806,
21.46486131
],
[
-1.53835326,
22.17657021,
8.04999902
],
[
9.78599157,
-13.80825212,
-51.34493735
],
[
6.33724826,
8.72509609,
-25.38920821
],
[
0.05648839,
-4.7123296,
-15.1684157
],
[
-3.22609213,
-33.42271686,
-5.26552946
],
[
-5.1399383,
-11.57866136,
1.53812931
],
[
-15.70025571,
11.18087089,
7.67039202
],
[
-11.54218259,
40.15222161,
-12.30453079
],
[
-4.80535988,
-9.26652812,
28.25898411
],
[
6.52393851,
18.51168223,
2.56497382
],
[
-7.40645546,
-22.84732924,
10.6855589
],
[
-9.53881831,
-6.44991728,
-12.44491216
],
[
-24.88796305,
-4.38507622,
-4.68450514
],
[
57.18571904,
-10.16205129,
3.93389674
],
[
6.03161351,
8.77714168,
27.42922623
],
[
2.99597578,
17.55369559,
-7.3682836
],
[
-26.30996723,
1.13260809,
12.9513136
],
[
30.26625241,
16.67108068,
-1.6084985
],
[
17.35545466,
-4.42331121,
-6.24500166
]
] |
[] | null | null | null | null | null | null | 58.214683
| 29.303385
| null |
CO_1166113435774017483933159
|
11661134357740174839331596076416641052082726107807795699747493080222375631699074712919723951519585362874451011995657185206048152141226045962123609970322189
|
2378582217740079761296538750536304064558760154364982966899815926344139454110962170132038666911442536928918940087744174540682726532899156055753978799991194
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.77920998,
6.69972202,
1.28430101
],
[
3.774017,
2.94856997,
1.17873899
],
[
0.00645501,
6.53418898,
1.19106702
],
[
0.05709399,
2.72031101,
1.18162899
],
[
5.73269124,
2.84557721,
3.52512282
],
[
5.71197623,
-1.04533478,
3.60362082
],
[
1.91497621,
2.97861322,
3.75973483
],
[
1.82950323,
-0.91331675,
3.7269188
],
[
3.76816499,
4.82400098,
0.88894798
],
[
3.74619202,
1.06957099,
0.843507
],
[
0.06722398,
4.68445001,
0.68889998
],
[
0.22911899,
0.86136398,
0.71998401
],
[
5.7718512,
4.65453424,
4.08453483
],
[
5.78454124,
0.9043672,
3.8334798
],
[
1.74118323,
4.80882825,
4.17185881
],
[
1.84240124,
1.08415321,
4.03972579
],
[
3.77375025,
3.04480324,
3.26265482
],
[
3.81009123,
-0.89467775,
3.29716581
],
[
-0.10978179,
2.99856024,
3.10837182
],
[
-0.0123338,
-1.01601476,
3.13147279
],
[
5.660728,
6.44151602,
1.62065899
],
[
5.73207099,
2.79534099,
1.45135598
],
[
1.86164398,
6.46421597,
1.72933501
],
[
1.86756103,
2.92187298,
1.72397402
]
] |
[
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_4929"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7527888007000047888428913
|
752788800700004788842891348689493186453944028102985201867362602645660309510574747928599733943778651621905666280508282872242056824237919683643860507080231
| 2025-04-16T17:10:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.591652
|
[
[
-0.14462824,
-0.30084228,
366.66622981
],
[
0.14462824,
0.30084228,
-366.66622981
],
[
0.13395186,
0.30540373,
-131.41177101
],
[
-0.13395186,
-0.30540373,
131.41177101
],
[
-0.0182534,
-0.00949405,
30.77402504
],
[
0.0182534,
0.00949405,
-30.77402504
]
] |
[] | null | null | null | null | null | null | 366.666382
| 176.284203
| null |
CO_1018554312036935071974168
|
10185543120369350719741680493355015098584496199884252285598285562214069654252363424574047801200914297011001360130071866635199549660675208442921973762857387
|
670394351714822803716069572616495059981449609348535566085615789736392309606693596350731634616035463168631659909372960572262606457228035883606211670202090
|
[
[
4.06746691,
0,
0
],
[
-0.00000698,
3.00638876,
0
],
[
-2.03375835,
-1.50323371,
4.61780753
]
] |
[
[
-0.00017565,
2.25490227,
1.15445161
],
[
2.03387704,
-0.75174722,
3.46335523
],
[
0.00004242,
0.75159007,
0.75220298
],
[
2.03365882,
0.75156493,
3.86560386
],
[
-0.00001821,
-0.75158718,
3.0611066
],
[
2.0337194,
2.25474209,
1.55670029
]
] |
[
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_6803"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7534020958162986918452695
|
7534020958162986918452695030409385063862436994084667157251311666496898196706528265317527203263885800984035848946216462044926766163570290260679396372541847
| 2025-04-16T20:51:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,944.770302
|
[
[
3.46682174,
-48.23695025,
23.37372616
],
[
-3.46682174,
48.23695025,
-23.37372616
],
[
-10.53665575,
-9.13132399,
-1.64509618
],
[
10.53665575,
9.13132399,
1.64509618
],
[
3.46682174,
-48.23695025,
-23.37372616
],
[
-3.46682174,
48.23695025,
23.37372616
],
[
10.53665575,
9.13132399,
-1.64509618
],
[
-10.53665575,
-9.13132399,
1.64509618
],
[
41.48445569,
47.51856014,
-14.86601339
],
[
-41.48445569,
-47.51856014,
14.86601339
],
[
-18.14347926,
4.97146662,
20.25286617
],
[
18.14347926,
-4.97146662,
-20.25286617
],
[
-41.48445569,
-47.51856014,
-14.86601339
],
[
41.48445569,
47.51856014,
14.86601339
],
[
18.14347926,
-4.97146662,
20.25286617
],
[
-18.14347926,
4.97146662,
-20.25286617
],
[
9.1615621,
27.51014582,
30.57034101
],
[
-9.1615621,
-27.51014582,
-30.57034101
],
[
20.64873932,
30.59735375,
8.8665338
],
[
-20.64873932,
-30.59735375,
-8.8665338
],
[
9.1615621,
27.51014582,
-30.57034101
],
[
-9.1615621,
-27.51014582,
30.57034101
],
[
-20.64873932,
-30.59735375,
8.8665338
],
[
20.64873932,
30.59735375,
-8.8665338
]
] |
[] | null | null | null | null | null | null | 64.807191
| 40.049907
| null |
CO_3211497967913242766412535
|
3211497967913242766412535600781662957004985689119047203516479702768879674924865891067808932511704455205001974715672376095297826038933634138305167629082187
|
5220045604184294577059027288049267829873839172752401830923337005533882675092821560048711676262742333644316146890847389056338650146434352969132377178465378
|
[
[
5.79975029,
0,
0
],
[
1.22234473,
6.05045056,
0
],
[
0,
0,
10.43308743
]
] |
[
[
2.82649079,
3.5854914,
3.87060116
],
[
4.19560395,
2.4649593,
6.56248668
],
[
5.49989456,
2.46496147,
1.34590108
],
[
1.52220019,
3.58548946,
9.08718688
],
[
2.21531857,
0.56026634,
1.34594291
],
[
4.80677619,
5.49018453,
9.08714505
],
[
0.91102787,
0.560264,
6.56244485
],
[
6.11106688,
5.49018687,
3.87064299
],
[
2.26606584,
2.13046652,
5.32392481
],
[
4.7560289,
3.91998418,
5.10916303
],
[
1.49466471,
2.13049089,
0.1074145
],
[
5.52743009,
3.91995986,
10.32567305
],
[
4.14485666,
0.89475895,
0.10738063
],
[
2.87723808,
5.15569175,
10.32570692
],
[
4.91625785,
0.89473463,
5.32395868
],
[
2.10583683,
5.15571613,
5.10912916
],
[
0.95421763,
3.68022694,
2.8182373
],
[
6.0678771,
2.37022376,
7.61485054
],
[
3.58943883,
2.37016725,
2.39833981
],
[
3.4326559,
3.68028345,
8.03474785
],
[
0.34304539,
0.65500171,
2.39830647
],
[
6.67904935,
5.39544905,
8.03478119
],
[
2.82148366,
0.65505816,
7.61488382
],
[
4.20061108,
5.39539254,
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_2986"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7531427246961880933487984
|
7531427246961880933487984728708714155718967794675385881917776891749615708031145368488914005026629752785568765627120133302389783985365804683115260842230938
| 2025-04-16T17:52:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,901.141622
|
[
[
-39.4296404,
86.05453834,
-139.38600673
],
[
39.4296404,
-86.05453834,
139.38600673
],
[
-39.33591051,
-86.0543982,
139.50053674
],
[
39.33591051,
86.0543982,
-139.50053674
],
[
-39.4296404,
86.05453834,
139.38600673
],
[
39.4296404,
-86.05453834,
-139.38600673
],
[
39.33591051,
86.0543982,
139.50053674
],
[
-39.33591051,
-86.0543982,
-139.50053674
],
[
141.92201567,
-105.35992637,
183.86540281
],
[
-141.92201567,
105.35992637,
-183.86540281
],
[
-141.92671017,
-105.36539749,
183.86320577
],
[
141.92671017,
105.36539749,
-183.86320577
],
[
-141.92201567,
105.35992637,
183.86540281
],
[
141.92201567,
-105.35992637,
-183.86540281
],
[
141.92671017,
105.36539749,
183.86320577
],
[
-141.92671017,
-105.36539749,
-183.86320577
],
[
142.12540608,
-35.88006611,
61.33857302
],
[
-142.12540608,
35.88006611,
-61.33857302
],
[
142.20237947,
35.89521306,
-61.34668174
],
[
-142.20237947,
-35.89521306,
61.34668174
],
[
142.12540608,
-35.88006611,
-61.33857302
],
[
-142.12540608,
35.88006611,
61.33857302
],
[
-142.20237947,
-35.89521306,
-61.34668174
],
[
142.20237947,
35.89521306,
61.34668174
]
] |
[] | null | null | null | null | null | null | 255.050459
| 194.170864
| null |
CO_3011426092664898880438075
|
3011426092664898880438075163087669247569177724035472542357649403461896955827532623259148187811898742031628433249035868947662951611928932501145905469141093
|
8023298525313744181555364503516424452686067862233793040311583923162747911341364173114924903431903690176946921055612113087883494715203858816927528315110822
|
[
[
6.05563034,
0,
0
],
[
0.00002131,
3.47039648,
0
],
[
0,
0,
9.16166256
]
] |
[
[
2.19488744,
2.05655385,
3.39891159
],
[
3.86076434,
1.41384292,
5.76275135
],
[
5.22259883,
1.41384414,
1.1818833
],
[
0.83305296,
2.05655272,
7.97977973
],
[
2.19487688,
0.32135566,
1.18192002
],
[
3.8607749,
3.1490412,
7.97974301
],
[
0.8330424,
0.32135429,
5.76271463
],
[
5.22260939,
3.14904252,
3.39894831
],
[
1.9166528,
1.22198565,
4.67512643
],
[
4.13899899,
2.24841106,
4.48653651
],
[
1.11121288,
1.22199963,
0.09432444
],
[
4.94443895,
2.24839713,
9.06733822
],
[
4.13898843,
0.51321283,
0.09429472
],
[
1.91666336,
2.95718394,
9.06736793
],
[
4.94442839,
0.51319884,
4.67515614
],
[
1.1112233,
2.95719792,
4.48650675
],
[
0.22002801,
2.11089189,
2.4747937
],
[
5.83562378,
1.35950487,
6.68686923
],
[
3.24785065,
1.35947242,
2.10606686
],
[
2.80780114,
2.11092434,
7.05559588
],
[
0.22001745,
0.3756936,
2.10603762
],
[
5.83563434,
3.09470316,
7.05562513
],
[
2.80779058,
0.37572605,
6.68689843
],
[
3.24786121,
3.09467071,
2.47476446
]
] |
[
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_4357"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7539598978945832319369449
|
7539598978945832319369449602383547103398283941909869594197376446798251919969921681936557920637953629975726205606412111714718237664536991221531188896839803
| 2025-04-16T18:46:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,907.573713
|
[
[
6.31154384,
-25.61303492,
21.40964641
],
[
-6.31154384,
25.61303492,
-21.40964641
],
[
6.33642974,
25.61017338,
-21.40914953
],
[
-6.33642974,
-25.61017338,
21.40914953
],
[
6.31154384,
-25.61303492,
-21.40964641
],
[
-6.31154384,
25.61303492,
21.40964641
],
[
-6.33642974,
-25.61017338,
-21.40914953
],
[
6.33642974,
25.61017338,
21.40914953
],
[
31.35273367,
37.55811501,
-12.84640337
],
[
-31.35273367,
-37.55811501,
12.84640337
],
[
-31.33568356,
37.58034943,
-12.88628955
],
[
31.33568356,
-37.58034943,
12.88628955
],
[
-31.35273367,
-37.55811501,
-12.84640337
],
[
31.35273367,
37.55811501,
12.84640337
],
[
31.33568356,
-37.58034943,
-12.88628955
],
[
-31.33568356,
37.58034943,
12.88628955
],
[
-5.01012148,
-3.13779145,
2.98025494
],
[
5.01012148,
3.13779145,
-2.98025494
],
[
-4.99484828,
3.15033563,
-2.99035772
],
[
4.99484828,
-3.15033563,
2.99035772
],
[
-5.01012148,
-3.13779145,
-2.98025494
],
[
5.01012148,
3.13779145,
2.98025494
],
[
4.99484828,
-3.15033563,
-2.99035772
],
[
-4.99484828,
3.15033563,
2.99035772
]
] |
[] | null | null | null | null | null | null | 50.599053
| 30.395323
| null |
CO_1841564426368639159502460
|
18415644263686391595024600089034624150561316896415309661607304222172782799555577013586530601459855810735957285954643950280722034644494383903216335274614
|
8173369553433909930853123708973063164380702468030060689877258789960957250725775894088493567011161313989594482200039179578513823704733660029252956040760766
|
[
[
6.92903887,
0,
0
],
[
0.00003448,
6.67225037,
0
],
[
0,
0,
11.84051126
]
] |
[
[
2.5114638,
3.95396933,
4.39274533
],
[
4.41760956,
2.71828091,
7.44776633
],
[
5.97586247,
2.7182832,
1.5274632
],
[
0.95321095,
3.95396737,
10.31304866
],
[
2.51144662,
0.61784428,
1.5275107
],
[
4.4176268,
6.05440616,
10.31300116
],
[
0.95319371,
0.61784185,
7.4477189
],
[
5.97587965,
6.05440866,
4.39279283
],
[
2.19309671,
2.3494127,
6.04212242
],
[
4.73597671,
4.32283753,
5.79838925
],
[
1.27148761,
2.34943968,
0.12190471
],
[
5.65758588,
4.32281062,
11.71860669
],
[
4.73595946,
0.98671228,
0.12186632
],
[
2.19311396,
5.68553795,
11.71864508
],
[
5.65756864,
0.98668537,
6.04216087
],
[
1.27150465,
5.68556493,
5.79835086
],
[
0.2517691,
4.05844093,
3.19841756
],
[
6.67730432,
2.61380938,
8.6420941
],
[
3.71629467,
2.61374727,
2.72187592
],
[
3.21277868,
4.05850303,
9.11863561
],
[
0.25175186,
0.72231567,
2.72183806
],
[
6.67732149,
5.94993463,
9.1186734
],
[
3.21276151,
0.72237778,
8.64213188
],
[
3.71631191,
5.94987246,
3.19837978
]
] |
[
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_3801"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7542688301543138609730458
|
7542688301543138609730458238622169778264517906899036520046617437711184174823530847188401891420597209383845409594907747650671094988968158522516253028413097
| 2025-04-16T17:21:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.932731
|
[
[
31.50943724,
-9.03038091,
-13.79850609
],
[
40.53542459,
9.32315637,
12.54072671
],
[
-50.22983407,
25.23193756,
-54.59180129
],
[
-5.39079163,
-31.36142308,
2.9335964
],
[
-14.18283563,
26.67131375,
0.1481894
],
[
-0.20842071,
-35.56361511,
16.26453087
],
[
24.50012162,
36.58712922,
19.26100326
],
[
25.78881776,
-24.54519184,
30.87097322
],
[
-16.10448983,
-54.36137037,
-0.51312483
],
[
-31.83464786,
-1.64282947,
-19.0539189
],
[
29.30457863,
21.62804391,
19.84359468
],
[
8.95274954,
3.87405727,
-11.85692635
],
[
15.72985027,
-3.79487268,
13.76275496
],
[
16.73951868,
-6.35408857,
-44.72849346
],
[
0.58266843,
15.2970012,
-6.38583773
],
[
-30.02783142,
-36.29846077,
1.83474566
],
[
-33.81505008,
11.41686436,
-58.30605534
],
[
-27.6559983,
16.59393912,
-4.36977526
],
[
20.4513101,
1.12988641,
24.55726063
],
[
-20.21523283,
2.07860975,
22.12169083
],
[
0.42997337,
22.24857643,
8.0139189
],
[
35.95388434,
4.81132761,
47.43842424
],
[
-20.81320929,
6.06038248,
-5.98697704
]
] |
[] | null | null | null | null | null | null | 78.357844
| 39.409787
| null |
CO_9638955101059540389354417
|
963895510105954038935441754731287432756277637226555805151885722708236459131071602827899798013576290225258408376138230324891404568689556157168804605673408
|
12762094530429876836262454774372466075928611013619458975790573972831302146276141107054708092282754433636086555427637061533551519998231851608760628298421169
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76736101,
6.75190398,
1.18842198
],
[
3.75227099,
2.90230999,
1.22556398
],
[
0.04535102,
6.54304698,
1.23218198
],
[
-0.020459,
2.77637602,
1.220448
],
[
5.66503625,
2.80486623,
3.7019618
],
[
5.65332423,
-0.91177679,
3.5514958
],
[
1.98870621,
2.87549123,
3.6886088
],
[
1.82920621,
-0.87535977,
3.5970578
],
[
3.92890703,
4.89248498,
0.84530102
],
[
4.011596,
1.03066202,
0.744315
],
[
-0.22826802,
4.64675401,
0.82614099
],
[
-0.02173998,
0.86687002,
0.77616301
],
[
5.7180742,
4.71612724,
3.89096883
],
[
5.75948523,
0.89841221,
4.19390381
],
[
1.7665812,
4.79678121,
3.98287083
],
[
1.98821624,
1.06567921,
4.11272881
],
[
3.87598422,
2.77361323,
3.56207882
],
[
3.77675825,
-0.97867776,
3.14182482
],
[
0.00338822,
-0.85539375,
3.11211279
],
[
5.71633998,
6.70867798,
1.54835898
],
[
5.80038698,
2.566008,
1.793417
],
[
1.84937199,
6.60580402,
1.288182
],
[
1.96709498,
2.76960001,
1.69900998
]
] |
[
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_5975"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7544890997140275989459370
|
75448909971402759894593705465915021106590646359640276579514647523622080258992389224995617626035719856503607010032491720515231752180583114900341509871139
| 2025-04-16T17:13:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.309028
|
[
[
11.62815342,
28.72892774,
24.51202225
],
[
74.08253613,
-11.46069619,
16.82131991
],
[
-26.24751819,
-26.91661923,
-39.16437455
],
[
-92.88978545,
32.11134575,
-36.44697888
],
[
19.53127137,
-10.87341733,
28.32966814
],
[
-20.53021469,
26.46618127,
14.71992988
],
[
4.91888225,
9.39017421,
7.66525696
],
[
13.08201887,
13.8686233,
-10.87119933
],
[
-2.60467795,
-43.12411585,
-45.64834987
],
[
-2.04353727,
13.58029064,
-38.48601048
],
[
6.74304949,
0.87621343,
-17.2261135
],
[
24.65210973,
15.42229848,
15.82427976
],
[
9.21452417,
-10.46851871,
15.6955261
],
[
28.33765087,
-42.48642818,
58.91338599
],
[
19.27372268,
19.69963829,
21.33635281
],
[
-12.97174282,
63.36063152,
30.76877079
],
[
-172.48979581,
16.12404447,
-3.20392764
],
[
-17.48983319,
-17.04470553,
34.06388868
],
[
60.30615235,
-32.51968661,
18.95974138
],
[
48.46603121,
-8.34418785,
5.04060449
],
[
-27.15235337,
-0.24716646,
-50.82232526
],
[
10.54605184,
5.16287233,
-57.05068281
],
[
-28.26249629,
-4.30069344,
-14.34281354
],
[
71.89979303,
-37.00501311,
20.61201565
]
] |
[] | null | null | null | null | null | null | 173.271405
| 54.622869
| null |
CO_1118492004049187444709066
|
11184920040491874447090663945563977845119926993586987521501372212381062738062357702741795071923425978985280653982901022545580826591095245651132201113957583
|
2218421483057844716355945209524406642377422398039929660333453158774745120046642922468077556139572798166430912037899863271995578335177391446552696623895654
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.85999899,
6.530163,
1.25224499
],
[
3.65910198,
2.77009299,
1.15730101
],
[
0.07571299,
6.77617099,
1.309712
],
[
0.044753,
2.938607,
1.25890098
],
[
5.70632123,
2.95239725,
3.5790888
],
[
5.69398325,
-0.91448978,
3.63869379
],
[
1.95464423,
2.72349824,
3.61568579
],
[
1.84330725,
-1.14334979,
3.6744078
],
[
3.82673502,
4.74210403,
0.83810299
],
[
3.75339698,
0.85262901,
0.89696798
],
[
-0.024557,
4.82435198,
0.84556899
],
[
-0.15164802,
1.02637902,
0.78776098
],
[
5.57076623,
4.86111022,
4.10121682
],
[
5.64834621,
1.0913922,
3.7483318
],
[
1.87568824,
4.59597321,
3.93502183
],
[
1.96288125,
0.77856124,
3.9445058
],
[
3.97949023,
2.6550272,
3.1052918
],
[
3.82399224,
-0.89465579,
3.09796481
],
[
-0.04717075,
3.09752422,
3.13689881
],
[
-0.0234298,
-0.87879879,
3.3157748
],
[
5.80761898,
6.58552298,
1.767236
],
[
5.664427,
2.96903098,
1.68369903
],
[
1.94468898,
6.61619102,
1.71520502
],
[
1.82774599,
3.12915801,
1.57196002
]
] |
[
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_4784"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7547083902865798196121863
|
7547083902865798196121863146602490380285917814873746106482847039497852146739178780439357330882845181313894403672643958514184811622561166944631977653693169
| 2025-04-16T21:12:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.945508
|
[
[
7.75293477,
-39.96597219,
2.49171505
],
[
-28.99950362,
-12.66570915,
29.98223629
],
[
4.82825174,
-16.12393264,
3.18955023
],
[
-20.10073793,
44.80688021,
21.4667925
],
[
-10.44881005,
9.48668864,
24.99935177
],
[
14.27225578,
-35.85396277,
-14.30117141
],
[
-5.05485591,
-12.78272301,
6.63253534
],
[
8.28330564,
25.03142284,
-43.74534799
],
[
13.01156587,
-27.02593689,
36.42151201
],
[
-37.21311899,
-42.14628068,
21.94627889
],
[
1.78980824,
15.74583696,
-0.9406217
],
[
-35.4289846,
27.68801359,
-0.12311438
],
[
-20.67934832,
-23.82475162,
-0.38486805
],
[
42.48339193,
5.62733068,
-21.79461949
],
[
3.17139479,
4.54395588,
26.23880075
],
[
38.76137202,
-26.91160989,
10.1156586
],
[
1.50797501,
19.37735234,
-31.42732144
],
[
-10.10407961,
-6.11795524,
-34.84965365
],
[
-5.24803852,
-16.28987855,
-33.17349349
],
[
-0.44427404,
10.64031344,
-24.92614906
],
[
-1.27267462,
-4.05982369,
-21.21852071
],
[
-8.80146104,
-17.10290796,
26.25592759
],
[
2.35009557,
35.82416549,
26.67855498
],
[
9.66029538,
-18.38940025,
6.4014187
],
[
17.45105942,
2.66662331,
11.5925212
],
[
7.9042864,
-1.82737165,
-1.61564856
],
[
1.88976491,
28.808056,
4.23103093
],
[
-21.63434742,
-10.6000425,
36.91082852
],
[
-6.23636123,
17.10532896,
-29.44696112
],
[
-2.35399251,
-24.04829152,
-27.56583664
],
[
-4.77540858,
13.49404687,
35.54547355
],
[
30.17512502,
11.56352829,
-15.43923675
],
[
38.36852097,
-23.78343847,
-18.78705792
],
[
4.70329732,
28.62049146,
-18.69491609
],
[
0.29097734,
-8.1001907,
15.11046497
],
[
-16.6718641,
0.58953168,
15.6761954
],
[
-7.02159448,
15.66134914,
18.37134985
],
[
-32.53121635,
25.65292083,
-4.50080951
],
[
-27.18443179,
-9.99603544,
19.64033025
],
[
34.29837056,
-3.41589536,
6.68669416
],
[
-1.07973664,
17.67807639,
-43.44202212
],
[
-4.26606858,
18.40659023,
25.13976117
],
[
-4.30488426,
-12.11350986,
21.97711184
],
[
8.58587611,
-4.90870247,
-8.93776342
],
[
16.16644934,
27.67509144,
-15.89851787
],
[
4.14942589,
-8.63925805,
-42.48844318
]
] |
[] | null | null | null | null | null | null | 60.355318
| 34.307289
| null |
CO_2528809504128861299909135
|
2528809504128861299909135825168590599010755702436827173143954267849218421378216961372273708002219120500802961890155305238709923263180724145246107880384435
|
7898125806281130528640213031320294954611936210483001941817598482336142692930873322637042382420821771990244463321163697121999834134142884292149196952507751
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.93669544,
5.13741446,
6.05046461
],
[
3.895809,
6.52225402,
1.25620901
],
[
1.74060045,
1.07121647,
6.19639265
],
[
3.82648398,
2.37078499,
1.33906499
],
[
-1.85449056,
4.78572643,
5.93992361
],
[
0.01998999,
6.591202,
1.245267
],
[
-1.95361456,
1.08240143,
6.03263965
],
[
0.069632,
2.73692199,
1.217148
],
[
3.75296247,
0.90087744,
8.38272661
],
[
5.72873299,
3.025215,
3.47935899
],
[
3.79981143,
-2.95922655,
8.38332061
],
[
5.80463998,
-0.875899,
3.71877598
],
[
-0.05049155,
0.77569643,
8.49740165
],
[
1.80212101,
3.12408198,
3.69458501
],
[
-0.02746657,
-3.02706453,
8.38152464
],
[
1.919474,
-0.70244697,
3.655962
],
[
1.84754945,
-0.73158056,
5.68532961
],
[
4.03687702,
0.68590198,
0.86947299
],
[
-1.78932857,
2.93174844,
5.72856763
],
[
0.08176302,
4.68398401,
0.93197798
],
[
-1.87946153,
-0.88042553,
5.67241261
],
[
0.16287002,
0.85566702,
0.59188899
],
[
3.52642142,
2.71313743,
8.72345061
],
[
5.61722302,
4.82866298,
3.97621801
],
[
3.74332044,
-1.03098953,
8.86391563
],
[
5.74858698,
1.037335,
4.03748499
],
[
0.03400747,
2.57947646,
8.95363462
],
[
2.072578,
4.95593698,
3.95317001
],
[
-0.23229257,
-1.09372354,
9.2225336
],
[
1.79072301,
1.376209,
4.36411298
],
[
1.80247947,
0.62014843,
8.04884963
],
[
3.78792399,
2.79888298,
3.32890998
],
[
1.74983343,
-2.63470854,
8.07387961
],
[
3.81228901,
-0.96406099,
3.35107198
],
[
-1.95605454,
1.00100544,
8.03684064
],
[
-0.00839799,
3.05203101,
3.16565399
],
[
-1.88505356,
4.45752044,
7.91493763
],
[
0.08797699,
-1.065493,
3.244943
],
[
3.82863445,
4.88118345,
6.35323761
],
[
5.68870597,
6.49205398,
1.66521301
],
[
3.73382747,
0.93902847,
6.5497896
],
[
5.74180103,
2.60720302,
1.54144999
],
[
0.04193746,
4.85044047,
6.30364862
],
[
1.91610801,
6.73428598,
1.671849
],
[
-0.10837455,
0.77125245,
6.55411462
],
[
1.917069,
2.720339,
1.82452198
]
] |
[
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_7679"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7552372715170658617064072
|
7552372715170658617064072391092058472067024769907796137068109227040567675755246274985868367698878119659726027282443213945316203264351376509703156166493774
| 2025-04-16T16:54:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.852709
|
[
[
30.74035176,
-15.51404139,
18.51047895
],
[
24.43673487,
-6.20529753,
3.5032518
],
[
-26.56461981,
-5.15935308,
16.3768358
],
[
-36.07906271,
-23.98442204,
16.43175709
],
[
-14.00246305,
32.0424808,
8.15050128
],
[
12.35817858,
-11.24553821,
-52.25843419
],
[
32.0902308,
32.38758866,
29.71340222
],
[
-13.61427167,
-3.04890301,
-52.33628243
],
[
-22.9258281,
-10.21059178,
-32.22134206
],
[
-13.82770173,
-3.90391742,
-11.66738898
],
[
2.39524987,
29.30464856,
40.48874509
],
[
-27.53323386,
38.15689612,
48.84939501
],
[
-6.56711971,
-34.12778619,
-3.90423933
],
[
23.61849285,
19.49484158,
-2.594939
],
[
0.71620749,
-42.61221526,
0.44561039
],
[
1.25665283,
31.21137977,
28.57598778
],
[
-5.38472594,
-11.77250166,
30.97412723
],
[
-4.75721804,
-22.09827407,
-6.9312437
],
[
1.37569557,
-10.52949861,
-5.03952692
],
[
-2.00161513,
-11.33966675,
3.31740102
],
[
46.54802224,
22.85211491,
-2.86798485
],
[
15.79876419,
13.58354376,
-32.94615488
],
[
-18.07672728,
-7.28150104,
-42.56994346
]
] |
[] | null | null | null | null | null | null | 67.825446
| 38.627507
| null |
CO_1669828591031565131287401
|
1669828591031565131287401128208824121307649629192981102090744877481630541973667271301664762943638819003486300152673480523367912075079793851534119940334809
|
16547715282030462678778257441790546390013812883477932941334495568792255655348229400990263087952978400199042784975856811301837912346185772936143460236014
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46908402,
7.06268899,
2.27789501
],
[
4.43153699,
2.30375501,
2.326579
],
[
1.41405898,
7.055985,
2.19139401
],
[
1.47799201,
2.31970102,
2.39459098
],
[
2.92392503,
4.456126,
0.22064501
],
[
3.04706298,
9.28442898,
0.07050398
],
[
5.80929298,
4.46978301,
4.48895902
],
[
0.09247298,
0.08189002,
0.08979498
],
[
4.47972101,
5.502328,
1.10273802
],
[
4.57008999,
0.946787,
0.98668898
],
[
1.495199,
5.55525202,
0.63161099
],
[
1.61653802,
0.80849103,
0.85233199
],
[
4.538421,
8.54571701,
3.71929097
],
[
4.22023598,
3.77835102,
3.646919
],
[
1.56122799,
8.60582202,
3.59878001
],
[
1.498683,
3.67296801,
3.64467502
],
[
3.02430799,
1.44603198,
3.145119
],
[
0.08954198,
6.18633002,
3.26327301
],
[
5.874432,
1.56689199,
3.354619
],
[
3.00435002,
7.86736401,
1.39573299
],
[
2.77524098,
3.01747499,
1.26807602
],
[
5.88625398,
7.92691301,
1.47693497
],
[
0.06900799,
3.34422803,
1.509878
]
] |
[
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_744"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7551910654969441770260704
|
7551910654969441770260704257940062923333652447318611056014053078591941695128860757162367343203268279408897459798201182669969367778638793525453010289624644
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.080048
|
[
[
64.64462608,
8.12265587,
-14.8830703
],
[
-29.90624904,
8.05946505,
-56.16355516
],
[
-10.11265038,
-40.57689175,
-8.49199928
],
[
-42.04010431,
-4.06085908,
2.69022919
],
[
5.28335618,
18.15740196,
-32.91052946
],
[
49.16374013,
31.69533672,
53.09187921
],
[
-38.55672934,
28.43059,
-7.83781443
],
[
21.34035479,
22.33414835,
2.61758622
],
[
0.70316616,
-6.80711488,
28.022795
],
[
29.20560864,
-17.24772505,
-17.89273096
],
[
-36.60799246,
19.27969041,
2.46373685
],
[
-26.60408612,
-2.17277339,
-35.61442938
],
[
-24.00295517,
16.51218687,
77.15103597
],
[
14.27464847,
-16.21301673,
-15.65426194
],
[
-0.50144788,
0.44836691,
59.58475375
],
[
-50.4982763,
-30.5162943,
-28.78040652
],
[
19.42666237,
-16.41433636,
-0.30569761
],
[
-10.19471013,
5.3257537,
26.98754081
],
[
13.4532932,
-45.91001266,
-85.54114765
],
[
18.53460919,
37.80855554,
-16.21686469
],
[
18.29472613,
12.66311373,
21.76411553
],
[
14.70041007,
-28.91824144,
45.91884901
]
] |
[] | null | null | null | null | null | null | 98.010246
| 49.329107
| null |
CO_1065356364620659652830692
|
10653563646206596528306920409379649568628545309558882572589079426286851634166569199208525677445750109422707246591133781923956110143833114076582683779925515
|
7050710233134682266328888709280757036462477383816399735389490631266166087562845130396019723045657489564732094742336800436745033079226044173727664142971797
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.64667498,
3.34721999,
3.304277
],
[
3.75008898,
2.17512202,
6.02806999
],
[
4.44617498,
2.22969199,
1.318569
],
[
0.97034603,
3.14704298,
7.99756098
],
[
1.78879998,
0.57031999,
1.25514499
],
[
3.289542,
5.12458101,
7.95907498
],
[
0.94117598,
0.082276,
5.965992
],
[
4.18002603,
4.88108201,
3.49814002
],
[
3.418878,
3.38268598,
4.404286
],
[
0.80059898,
2.00289102,
0.28602798
],
[
4.468341,
3.71934098,
8.59202198
],
[
3.54095898,
0.85491998,
0.23344702
],
[
1.82820601,
4.64052798,
8.95214202
],
[
4.09851199,
0.69287601,
4.98546
],
[
0.94412598,
4.84850898,
4.22807299
],
[
0.13407103,
3.67563898,
2.35755598
],
[
5.073313,
1.58700898,
7.093945
],
[
2.64005398,
2.12328001,
2.085514
],
[
2.02647698,
4.289609,
6.83261499
],
[
5.12776698,
0.70695101,
2.30322599
],
[
2.28872002,
1.28331098,
6.79270699
],
[
2.63946199,
4.83624699,
2.282797
]
] |
[
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_2485"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7557222757653254419262923
|
7557222757653254419262923924671349199380997782139886984465522384787131574431687965182100848394195413238314652796362759938824866609732913320032516795811293
| 2025-04-16T17:39:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.278702
|
[
[
56.27784026,
4.8226617,
25.66278577
],
[
8.156798,
-9.98957083,
47.59076228
],
[
-54.27907253,
36.26890811,
-22.55163644
],
[
4.90624691,
-45.03865482,
45.68883062
],
[
-41.62145795,
6.34760301,
-41.51432999
],
[
-8.2517173,
-9.88639587,
2.55781641
],
[
41.6256417,
-2.3060466,
-35.23005114
],
[
17.69264292,
-2.64857999,
28.46213643
],
[
-23.47352201,
-1.97993365,
5.12517612
],
[
-3.40649246,
-16.83567637,
-34.44350956
],
[
28.84267406,
26.92875088,
38.15037545
],
[
6.1559105,
-25.11624645,
-0.96199542
],
[
24.27709247,
-11.44504556,
-10.85164469
],
[
14.98736474,
-8.22891633,
-82.12201986
],
[
-32.39416538,
44.20432135,
-17.11019817
],
[
-17.72510583,
-10.11370673,
-10.82941734
],
[
-13.51869495,
-7.95909585,
-21.5084485
],
[
17.40922844,
10.90422198,
23.17900447
],
[
34.14617945,
-7.47019922,
7.12436345
],
[
5.5543239,
12.64264233,
18.40800359
],
[
7.37490903,
6.16605517,
27.66212005
],
[
-51.15832411,
-1.52644556,
0.54657443
],
[
-21.57828598,
12.25934139,
6.96530882
]
] |
[] | null | null | null | null | null | null | 83.883028
| 41.932436
| null |
CO_4212534937334453468475078
|
4212534937334453468475078796687254402941346555855531548136923612078967099636595755052035866465563794869833627442830220968378841785318132491001604379470822
|
9030729269101138713580671199482866859268751750554244261371287072400453118294594836164643794046929326686929496095374264934577572156103293581683222425453656
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.734451,
6.66065398,
1.10553002
],
[
3.82508298,
2.83579198,
1.19550899
],
[
0.05825802,
6.68938502,
1.24754198
],
[
0.00755797,
2.93375598,
1.137997
],
[
5.6974102,
2.92011622,
3.72166783
],
[
5.60675325,
-0.91344476,
3.58173479
],
[
2.00955722,
2.77523024,
3.73692681
],
[
1.87354322,
-0.99185179,
3.56557779
],
[
3.989337,
4.68748198,
0.78589801
],
[
3.75331802,
0.93635798,
0.94249802
],
[
-0.15790501,
4.77242699,
0.73059502
],
[
0.05416198,
0.967733,
0.834367
],
[
5.60798025,
4.82293522,
4.09871784
],
[
5.46162321,
0.97054225,
4.21768979
],
[
1.98820122,
4.65736724,
4.07688779
],
[
2.04389522,
0.88076822,
4.07615282
],
[
3.86910322,
2.95292225,
3.26312479
],
[
3.70784921,
-1.0774378,
3.13333782
],
[
-0.08993378,
-0.8308848,
3.19115382
],
[
5.65737302,
6.595386,
1.59097601
],
[
5.78187303,
2.74300298,
1.64467802
],
[
1.938735,
6.47738402,
1.60004801
],
[
1.91218601,
2.819424,
1.67009398
]
] |
[
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_6205"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7562602644276619045380901
|
7562602644276619045380901097353380114928190742085817763767458585653474428818086664885905386525029941273175550212005201307300407943608171976651153863521225
| 2025-04-16T18:46:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.669145
|
[
[
-0.15257587,
-0.24939807,
248.440737
],
[
0.15257587,
0.24939807,
-248.440737
],
[
0.07379728,
0.07195017,
-99.8503369
],
[
-0.07379728,
-0.07195017,
99.8503369
],
[
-0.06554162,
-0.00873839,
-55.98841588
],
[
0.06554162,
0.00873839,
55.98841588
]
] |
[] | null | null | null | null | null | null | 248.440909
| 134.759918
| null |
CO_1288227680587697354686847
|
12882276805876973546868472760602082008915457150413414044556286473451149190181013276464360076783415996305434684193654684881327495089072138026554847191241738
|
3139062004246139882971842199070690786620196236058856478699671997797812544030927388774436929506188311250906894139667694171213822159440266166124574264561014
|
[
[
4.81478586,
0,
0
],
[
-0.00000782,
3.20985687,
0
],
[
-2.4074213,
-1.60497741,
5.3339736
]
] |
[
[
-0.00020693,
2.40750926,
1.33349312
],
[
2.40756373,
-0.80263014,
4.00047976
],
[
0.00005067,
0.8024555,
0.86886058
],
[
2.40730602,
0.80242356,
4.46511235
],
[
-0.00002063,
-0.80245846,
3.53584727
],
[
2.40737726,
2.40733746,
1.79812572
]
] |
[
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_6954"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7561152496327128380592263
|
7561152496327128380592263372193330951137187194380611418461531398691227344452316531822986283341250343644508619013942188995564905625752425044739943284734231
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.308053
|
[
[
60.73241082,
-22.95065115,
-28.01360871
],
[
-41.95255929,
-30.54906497,
-20.10843385
],
[
-0.03374321,
-19.90943018,
-16.78519762
],
[
-13.00566807,
45.50673012,
-0.85076072
],
[
-5.47231994,
-11.8970294,
-22.12489524
],
[
-12.07744388,
-3.45159071,
2.62217569
],
[
-19.35378157,
-13.46886001,
-24.06501972
],
[
-6.00723837,
8.76891405,
4.08147035
],
[
13.76849193,
5.44616762,
32.48539047
],
[
9.23901142,
-29.36549567,
-6.02100706
],
[
-49.7786897,
6.45031593,
11.455295
],
[
26.94841056,
0.04207588,
-39.05281114
],
[
19.80313489,
18.05990112,
19.3778699
],
[
-3.85308927,
31.73102527,
18.11969895
],
[
-5.57275226,
7.18103389,
55.45902462
],
[
-28.37497618,
-45.58436856,
-10.96672735
],
[
-13.33588069,
-30.69630279,
-47.04455874
],
[
-14.20343274,
-4.65411301,
47.95253548
],
[
28.68552939,
-38.06766481,
1.20720974
],
[
2.70727222,
37.17671696,
-9.42505077
],
[
41.63465302,
45.54236942,
40.2950305
],
[
9.50267506,
44.68932784,
-8.5976298
]
] |
[] | null | null | null | null | null | null | 73.696955
| 42.930058
| null |
CO_1005567503208067771588153
|
10055675032080677715881534657553229940483983331014761675225103134933442353248188737132827369295161199254505483061918105956114875675952003372743086492944990
|
8963306342471437589784000030687696760785834505659060713025344300084995316656918718988099562096978901626174903902788049907085297369373232165828008377165245
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.68665998,
3.40591999,
3.36436698
],
[
3.93962302,
2.21976902,
5.84778502
],
[
4.42220802,
2.207978,
1.35153902
],
[
0.73724398,
3.18392198,
8.10551399
],
[
1.791423,
0.565854,
1.335291
],
[
3.11124398,
5.137514,
8.06692601
],
[
0.89622898,
0.190325,
5.99833002
],
[
4.34161099,
4.84822301,
3.45144902
],
[
3.41966902,
3.235502,
4.35575298
],
[
0.83745999,
2.09695402,
0.34655098
],
[
4.28879598,
3.77436197,
8.69591101
],
[
3.29347702,
0.92368,
0.15533898
],
[
1.51783403,
4.76255699,
9.07451998
],
[
4.53408699,
0.70761899,
4.81908
],
[
1.09614897,
4.841797,
4.216482
],
[
0.14695998,
3.64790697,
2.334121
],
[
0.143137,
1.68551701,
7.15137999
],
[
2.67283899,
2.098614,
2.06532298
],
[
1.74301699,
4.17096598,
6.78559902
],
[
5.14053401,
0.60939401,
2.18419497
],
[
2.57199898,
0.86104298,
6.33020797
],
[
2.70658701,
4.62302401,
2.33381598
]
] |
[
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_2385"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7561687318102635706601741
|
756168731810263570660174105789906318597671867951481613547860527299727110512000160319372703646491087888022880773161451376034615585386001587375375222016035
| 2025-04-16T17:50:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,870.973111
|
[
[
-27.18802777,
19.58783677,
-11.33914891
],
[
27.18802777,
-19.58783677,
11.33914891
],
[
-27.15267528,
-19.59169181,
11.37955292
],
[
27.15267528,
19.59169181,
-11.37955292
],
[
-27.18802777,
19.58783677,
11.33914891
],
[
27.18802777,
-19.58783677,
-11.33914891
],
[
27.15267528,
19.59169181,
11.37955292
],
[
-27.15267528,
-19.59169181,
-11.37955292
],
[
252.95865268,
-31.72334322,
114.39489675
],
[
-252.95865268,
31.72334322,
-114.39489675
],
[
-252.91231604,
-31.75450488,
114.44000914
],
[
252.91231604,
31.75450488,
-114.44000914
],
[
-252.95865268,
31.72334322,
114.39489675
],
[
252.95865268,
-31.72334322,
-114.39489675
],
[
252.91231604,
31.75450488,
114.44000914
],
[
-252.91231604,
-31.75450488,
-114.44000914
],
[
60.9793185,
-15.80893662,
171.59220865
],
[
-60.9793185,
15.80893662,
-171.59220865
],
[
60.98544025,
15.8188296,
-171.60899971
],
[
-60.98544025,
-15.8188296,
171.60899971
],
[
60.9793185,
-15.80893662,
-171.59220865
],
[
-60.9793185,
15.80893662,
171.59220865
],
[
-60.98544025,
-15.8188296,
-171.60899971
],
[
60.98544025,
15.8188296,
171.60899971
]
] |
[] | null | null | null | null | null | null | 279.429137
| 165.862858
| null |
CO_1248788665807634654086723
|
12487886658076346540867238977597290185699258881573141125822225141781471267509577763803641112630630571003181850501436143177715881729732139558915856662951741
|
13150874013449460704449418305633295784896692713733562628303114175233332924750691654048102908046034945636548400643089036190530153545755294738200080115618681
|
[
[
7.29781103,
0,
0
],
[
0.00002269,
2.58902594,
0
],
[
0,
0,
11.61020183
]
] |
[
[
2.64511877,
1.53425429,
4.30730217
],
[
4.65271465,
1.05477141,
7.3029
],
[
6.2938998,
1.05477224,
1.49775253
],
[
1.00393367,
1.53425355,
10.11244974
],
[
2.64510772,
0.23974137,
1.49779909
],
[
4.65272575,
2.34928443,
10.11240318
],
[
1.00392257,
0.23974048,
7.30285345
],
[
6.2939109,
2.34928531,
4.30734873
],
[
2.30981114,
0.91163997,
5.92459726
],
[
4.98802233,
1.67738578,
5.68560491
],
[
1.33915279,
0.91165048,
0.11953356
],
[
5.95868073,
1.67737527,
11.49066827
],
[
4.98801123,
0.38287275,
0.11949585
],
[
2.30982224,
2.20615294,
11.49070597
],
[
5.95866963,
0.38286229,
5.92463492
],
[
1.33916374,
2.20616345,
5.68556726
],
[
0.26515998,
1.57479234,
3.13620522
],
[
7.0326735,
1.01423336,
8.47399691
],
[
3.91407514,
1.01420936,
2.66893275
],
[
3.38375833,
1.57481639,
8.94126922
],
[
0.26514888,
0.28027937,
2.66889569
],
[
7.03268459,
2.30874638,
8.94130628
],
[
3.38374728,
0.28030337,
8.47403391
],
[
3.91408619,
2.30872233,
3.13616816
]
] |
[
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_4232"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304559180942791161454888
|
13045591809427911614548886229828542685184353495554514942728533492585224320325544882159423137697792732938245747302911564700601675201874100577374558238881538
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.028446
|
[
[
0.02523584,
-0.02834909,
-0.0079479
],
[
-0.02523584,
0.02834909,
0.0079479
],
[
0.02058324,
0.06424037,
36.04438887
],
[
-0.02058324,
-0.06424037,
-36.04438887
],
[
0.06415628,
0.01914892,
36.05435177
],
[
-0.06415628,
-0.01914892,
-36.05435177
]
] |
[] | null | null | null | null | null | null | 36.054414
| 24.045881
| null |
CO_3993871105099238562539640
|
3993871105099238562539640206031380327808659164641727242580868495454325030719880741043981801680974440910540067559395409362527225946872972601217120063322453
|
6094471424127680266195003474230712023331870674600309243144960066004034626391962936301489563599035416734603949341266448092277974287976809818125765975261932
|
[
[
3.4781253,
0,
0
],
[
0.68873045,
3.40925299,
0
],
[
-2.08345956,
-1.70465242,
4.46144757
]
] |
[
[
0.51642794,
2.55707012,
1.11536201
],
[
1.56696825,
-0.85246955,
3.3460857
],
[
0.17221906,
0.85230826,
0.72673341
],
[
1.91117703,
0.85229222,
3.73471435
],
[
-0.17219623,
-0.85228959,
2.95745709
],
[
2.25559221,
2.55688999,
1.50399062
]
] |
[
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_6379"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304551287766042837239475
|
13045512877660428372394756423311799564866960240680969838891710350023413897327175095219559672668808930346249067244498519916284813914276301203646884809925056
| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.610894
|
[
[
60.69535136,
-26.41286926,
-6.61281987
],
[
-24.981749,
26.59675401,
55.02278937
],
[
-60.23907873,
-38.13335337,
-26.86646239
],
[
-25.19204458,
69.73275662,
27.98296488
],
[
-67.29877515,
-16.45308891,
30.49801288
],
[
-4.74640859,
15.50479224,
-22.15595894
],
[
50.38320778,
-15.82029166,
-4.60544654
],
[
38.95975282,
-9.78686615,
34.3861885
],
[
-30.44033508,
22.9436619,
22.85593484
],
[
-55.73843005,
-52.00378868,
-38.69771234
],
[
20.94410341,
31.86841202,
-3.49268017
],
[
7.41454323,
-111.748024,
20.91221411
],
[
42.55162013,
41.91487016,
11.78993654
],
[
35.43850668,
50.83704553,
-53.80581972
],
[
-25.75238062,
76.29562945,
33.69329301
],
[
-14.59857853,
-36.73078493,
-27.61999519
],
[
-42.97673817,
-7.8615248,
-43.35108385
],
[
-72.16143486,
-1.0496735,
-19.28916351
],
[
11.05006059,
3.17318585,
0.40379329
],
[
12.16921456,
-20.27624783,
13.78289029
],
[
59.73700798,
12.92241157,
7.0695053
],
[
36.91998678,
-10.01545022,
-26.46119995
],
[
47.86259777,
-5.4975487,
14.56081946
]
] |
[] | null | null | null | null | null | null | 113.929439
| 60.484195
| null |
CO_1312704062283955097465265
|
13127040622839550974652659934281108878224683971968303617590264663749414076482475619085683248472679083749211656519389996392498084187832031444900686539416414
|
7972439916463105514002900052474397336534353103379652279081807984123137556863790721430004030048658250776823771539247833139456519166627220420484357906674197
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76482398,
6.83748798,
1.27125002
],
[
3.97645403,
2.89969802,
1.20206502
],
[
-0.009879,
6.61419603,
1.22701599
],
[
0.03373299,
2.69675601,
1.105303
],
[
5.80097521,
2.74876625,
3.63603181
],
[
5.62968022,
-1.12943078,
3.66143079
],
[
1.93608123,
2.93481422,
3.6294198
],
[
1.70372024,
-0.82785775,
3.60625681
],
[
4.07838002,
4.81553499,
0.73937698
],
[
4.18934701,
1.056743,
0.84750599
],
[
0.02725803,
4.68628101,
0.83696198
],
[
-0.05947598,
0.97304203,
0.68593701
],
[
5.42886021,
4.58039524,
4.06431179
],
[
5.4496592,
0.81081623,
4.12773183
],
[
1.93463022,
4.69835123,
3.8037628
],
[
1.68621521,
1.0346572,
4.16796682
],
[
3.90960322,
2.80661024,
3.28565482
],
[
3.88775323,
-0.94857477,
3.15454481
],
[
-0.07693978,
-1.12763179,
3.2999878
],
[
5.73858802,
6.82920302,
1.59355601
],
[
5.72864002,
2.75220801,
1.66639101
],
[
1.78461598,
-0.55643401,
1.76473702
],
[
1.74192498,
2.76273298,
1.67930601
]
] |
[
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_6325"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1303384250307939001841774
|
13033842503079390018417742238635932563138914516708689961005773686447292650150532105082538182212543379300291535741899732534236252447959405994871576837099286
| 2025-04-16T15:43:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.307221
|
[
[
12.7097233,
63.64102336,
-9.43987607
],
[
14.01052306,
-45.5160073,
-17.76499173
],
[
-5.3077452,
-28.46602657,
-8.68579768
],
[
-1.65901181,
20.64946695,
10.94148444
],
[
-15.30124101,
-5.74717072,
20.88166824
],
[
-3.9053588,
11.36698045,
1.89650245
],
[
26.6759454,
19.81263602,
8.94163941
],
[
1.92173801,
-13.58037445,
61.54061293
],
[
6.49704441,
-38.91310135,
-13.98926797
],
[
4.47753969,
27.56074321,
-8.21150921
],
[
-7.51146338,
48.5302294,
48.4141674
],
[
15.94002693,
-62.44372047,
42.50642392
],
[
3.75729539,
-15.87920785,
4.67637547
],
[
-2.44671477,
-35.15801688,
-98.16925856
],
[
-6.67460441,
19.15032829,
-27.24530665
],
[
-2.82508338,
9.11508533,
5.36112714
],
[
55.23321094,
-10.22143606,
-23.57967717
],
[
-22.99111802,
3.65883616,
9.48171413
],
[
5.7847061,
4.91828741,
61.37910982
],
[
33.42745355,
4.65539331,
-8.69524275
],
[
-2.61046391,
5.30785731,
-70.92432961
],
[
-3.57092026,
22.37081624,
6.42572391
],
[
-47.2471584,
8.46607091,
-10.93094112
],
[
-58.38432345,
-13.2786859,
15.18964956
]
] |
[] | null | null | null | null | null | null | 104.303767
| 44.916856
| null |
CO_3388049997455483870601913
|
3388049997455483870601913265546781147561285903681379774656402871095325026442724758982307388905354097763578326625426779868895101736919737986168189940533940
|
8025641486517899839399723645360716828395625420777620105214247180716666824961352054553700566676280367179959853463091698915226867091944567264963848668201896
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.84970898,
6.41662902,
1.26580701
],
[
3.764847,
2.78934398,
1.250768
],
[
0.03227701,
6.76117802,
1.25662399
],
[
-0.00911402,
2.94255302,
1.131904
],
[
5.65774223,
2.97909324,
3.5360398
],
[
5.73657821,
-0.87496077,
3.68003983
],
[
1.77832222,
2.77386422,
3.57490083
],
[
1.94585624,
-0.97389278,
3.60742581
],
[
3.775242,
4.67854402,
0.86836098
],
[
3.790893,
0.80709299,
0.81157899
],
[
0.13555399,
4.81228298,
0.62092198
],
[
-0.08420898,
1.10256202,
0.72543099
],
[
5.71371722,
4.86159722,
4.09087183
],
[
5.68031322,
1.1313862,
4.17589183
],
[
1.8611692,
4.59820422,
4.18449482
],
[
1.89710325,
0.89029421,
4.03910983
],
[
3.65024123,
2.94931522,
3.31040381
],
[
3.87773622,
-0.96759277,
3.25072182
],
[
-0.04739978,
2.90810924,
3.0031318
],
[
0.00772821,
-0.86133879,
3.27631284
],
[
5.81324699,
6.48378199,
1.822033
],
[
5.649845,
2.71245601,
1.59328899
],
[
1.99078101,
6.50830798,
1.71097298
],
[
1.97116398,
2.89581402,
1.55407298
]
] |
[
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_5227"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304750961467725082100840
|
13047509614677250821008402146956689468655098227409878280056294002677697999886532293852182553797599695418456722851285474442917578889369993878558776293904229
| 2025-04-16T18:21:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,864.611028
|
[
[
-1.86536174,
-1.6063156,
3297.52909193
],
[
1.86536174,
1.6063156,
-3297.52909193
],
[
1.82651095,
1.61687307,
-3086.60654893
],
[
-1.82651095,
-1.61687307,
3086.60654893
],
[
-0.01257248,
0.0046175,
10.66565432
],
[
0.01257248,
-0.0046175,
-10.66565432
]
] |
[] | null | null | null | null | null | null | 3,297.530011
| 2,131.601062
| null |
CO_1017965877369731141442819
|
10179658773697311414428195647137038026809785920066446791041184588309663405958779491210992438367397612614178647880675431871008474097974036866711534925706586
|
3319901464497726214022979911680130492576704903831974913370647566920428847757506055239318707507444518124630474632730956681611705109494064767348417915865965
|
[
[
5.04582708,
0,
0
],
[
-0.00000654,
1.91393414,
0
],
[
-2.52294379,
-0.95705792,
5.56877941
]
] |
[
[
-0.0002156,
1.43550477,
1.39219461
],
[
2.52309239,
-0.47862879,
4.17658436
],
[
0.00005357,
0.4784683,
0.90710859
],
[
2.52282308,
0.47840763,
4.66167044
],
[
-0.00002187,
-0.47852102,
3.69149829
],
[
2.52289842,
1.43539691,
1.87728073
]
] |
[
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_7104"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1303129535184263434979301
|
13031295351842634349793013240941715211157688444911918486599164344325784386804404246896863094983391488601810609974695287992885698961626312717880992887278576
| 2025-04-16T15:18:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.84694
|
[
[
26.33852639,
9.54466005,
-8.79341518
],
[
29.71236683,
4.91610478,
-13.94833253
],
[
-10.10686415,
19.96627531,
22.73946685
],
[
-24.68708452,
8.17098656,
10.34951815
],
[
10.98296575,
22.67549941,
-27.3356294
],
[
-4.04537635,
-21.17584999,
-5.04743972
],
[
-4.75642728,
-9.07163119,
-2.38921194
],
[
7.03755315,
-31.79173224,
15.66232168
],
[
-3.91890354,
-4.35154281,
-23.66215705
],
[
6.7694116,
-11.80867267,
-19.20155536
],
[
-6.15071203,
8.80085232,
-13.44764003
],
[
-7.23824283,
-9.77579084,
-19.04919636
],
[
-16.95039495,
-8.40418133,
6.98734732
],
[
7.15709222,
57.89128497,
19.19059924
],
[
25.6134967,
29.63048885,
54.21077413
],
[
2.85905761,
17.34740199,
12.63208486
],
[
-28.95607751,
-0.54712002,
11.04391082
],
[
-7.12243961,
-26.4222093,
18.06437875
],
[
10.12490095,
2.46824959,
-26.23554735
],
[
-3.59323142,
-28.85371426,
-0.35910077
],
[
-0.33358493,
-27.30975682,
22.9848281
],
[
-26.43953234,
6.01492749,
-31.05611024
],
[
17.70350108,
-7.91451516,
-3.33989423
]
] |
[] | null | null | null | null | null | null | 66.879183
| 30.605841
| null |
CO_1229604737345600002513579
|
12296047373456000025135794962392014904764477112695544107282513727728519664346443881150116191910784827585663229696834899121372619912483869743406722431239999
|
9362173850540268358040075914091914000769922521137635813765008184550109119274609089428303803316771390698997979992840784210949989195031751589298612619125534
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52774602,
7.05866798,
2.25545499
],
[
4.421231,
2.27591002,
2.41935902
],
[
1.452149,
7.03270898,
2.153715
],
[
1.45878001,
2.273815,
2.28190099
],
[
2.94755602,
4.40553798,
0.20581
],
[
2.948263,
9.29086499,
4.58298498
],
[
0.01092502,
4.65303101,
4.643122
],
[
5.87698899,
0.16212298,
4.60925799
],
[
4.39719799,
5.57138299,
1.01147802
],
[
4.43001502,
0.95284201,
0.95696499
],
[
1.53124301,
5.50581798,
0.94045799
],
[
1.56214701,
0.95177497,
0.94591698
],
[
4.56326201,
8.44403301,
3.69017702
],
[
4.36270299,
3.52277598,
3.82920501
],
[
1.44985697,
8.32679199,
3.54732599
],
[
1.49837703,
3.711383,
3.73735698
],
[
3.01727401,
1.31380598,
3.18569298
],
[
0.04269402,
6.12140802,
3.174951
],
[
0.01834298,
1.51328998,
3.37494301
],
[
3.04455902,
7.97319999,
1.42155499
],
[
2.955855,
3.27305898,
1.52349897
],
[
0.08511599,
7.93991199,
1.41627602
],
[
5.87578601,
3.29553901,
1.45945397
]
] |
[
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_1001"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305120372983526567533172
|
13051203729835265675331727748319484801758603047882012172845675092402552012614194452553467379785955431341364281811077271105538208239158887086494564917227935
| 2025-04-16T16:50:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.749875
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-24.32589201,
28.64800816
],
[
0,
24.32589201,
-28.64800816
],
[
0,
24.32732605,
28.62096031
],
[
0,
-24.32732605,
-28.62096031
]
] |
[] | null | null | null | null | null | null | 37.582674
| 25.048554
| null |
CO_8782507020115045054109025
|
8782507020115045054109025898329872188773883767158106434555924059567981081416690982652264224806896322680337041294080906003974618148096250792066155979933397
|
5186940876039804481110818176253509021429729312555259322617442029153544855384487187014208502403420225677559613273649668661817144252220732006001676678763225
|
[
[
4.11200226,
0,
0
],
[
0,
2.761239,
0
],
[
0,
-0.0000885,
5.47864921
]
] |
[
[
2.05600113,
1.3805752,
2.7393245
],
[
0,
0,
0
],
[
2.05600113,
0.53810756,
1.06770802
],
[
2.05600113,
2.22304289,
4.41094098
],
[
0,
0.84243255,
3.80703356
],
[
0,
1.91871785,
1.67161538
]
] |
[
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_1786"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305197350504377902087427
|
13051973505043779020874275499347196158963930748414737627247146712224187362985847241994845362321539512168506420953384508416491994536347802417950768492151261
| 2025-04-16T17:44:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.869087
|
[
[
-2.52273685,
23.46364999,
21.28058498
],
[
12.75019697,
-5.44060561,
-3.99667477
],
[
2.41285945,
-7.28666441,
-10.290224
],
[
-14.29650493,
1.24408062,
-3.51992394
],
[
-21.55769567,
-2.08545913,
21.01112124
],
[
-19.08991494,
-47.44304881,
-10.97869791
],
[
5.88484455,
-21.98161042,
-36.40637895
],
[
28.91987847,
103.25217676,
-46.63373403
],
[
-0.39702773,
16.53367951,
0.60034821
],
[
-31.57406945,
27.11180269,
-0.77723637
],
[
7.34691667,
5.99423214,
-13.649939
],
[
12.49636998,
3.32101116,
29.30091951
],
[
-5.51156937,
-28.90452853,
1.6911041
],
[
55.02391592,
10.37213027,
3.41635033
],
[
8.02912898,
-47.57560119,
2.76722381
],
[
-4.03511276,
16.16400059,
21.07685198
],
[
-8.82820085,
-1.3647253,
-4.52556262
],
[
-1.27044982,
-26.85157422,
-2.52981725
],
[
-15.72320362,
-8.02728894,
-8.30308423
],
[
8.39112613,
25.7891813,
50.11952999
],
[
-5.14190432,
-9.69123336,
-6.58746512
],
[
-11.3068539,
-26.59359858,
-3.06529542
]
] |
[] | null | null | null | null | null | null | 116.927655
| 33.595912
| null |
CO_1116310245768323118830177
|
11163102457683231188301774582478976650459657238629472241550284163924518844001878046611616455324926077460040492859755784346916004483790384733619281619861923
|
2752948879474715032330658388613145188998916041563867857685173543570615670020125979505976285894694178437765974061713667754332926167288488581458852440476330
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.891399,
6.399427,
1.25960997
],
[
3.715481,
2.66064601,
1.168199
],
[
0.16597099,
6.80230002,
1.110336
],
[
-0.012244,
3.00023101,
1.119182
],
[
5.68751824,
3.05118924,
3.44807779
],
[
6.12018022,
-0.59916777,
3.6422298
],
[
1.86388324,
2.7183422,
3.70355679
],
[
1.27903925,
-1.31501076,
3.93031284
],
[
4.053799,
4.54917298,
0.771636
],
[
3.883282,
0.67484699,
0.94280198
],
[
0.00130299,
4.895798,
0.63780199
],
[
0.28813098,
1.09482402,
0.72149698
],
[
5.77801924,
5.07377523,
3.8684418
],
[
5.23234023,
1.0313772,
3.98902881
],
[
1.82206221,
4.6085082,
4.21512381
],
[
1.63055624,
0.72109222,
3.9998408
],
[
3.77922125,
2.96180724,
3.1851538
],
[
-0.03020777,
3.10741724,
3.16064284
],
[
5.96083903,
6.813559,
1.748207
],
[
5.69700099,
2.57726,
1.40375601
],
[
2.008933,
6.47266402,
2.08199598
],
[
1.916417,
3.123793,
1.64962001
]
] |
[
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_5755"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304692854302310841340748
|
13046928543023108413407484427254185969096899056616298639294530206092940458600868593661325217834297842186373324407479123348823999150689251788279596043450988
| 2025-04-16T16:46:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.220874
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-22.83327374,
-6.97523662
],
[
0,
22.83327374,
6.97523662
],
[
0,
22.83341361,
-6.95267349
],
[
0,
-22.83341361,
6.95267349
]
] |
[] | null | null | null | null | null | null | 23.874931
| 15.914471
| null |
CO_4798853542184519470449686
|
4798853542184519470449686131253567933904488708825508365280679335159225974283999795454604569381149741184863192178492404129082616956498425843501808181981845
|
9894257671484599177742599443952833861360764943145763421611207353739972370675829488743801839589613033604214944734836387823431149290757615447193639487420840
|
[
[
3.65288823,
0,
0
],
[
0,
3.43411668,
0
],
[
0,
-0.00006763,
4.884077
]
] |
[
[
1.82644396,
1.71702463,
2.4420386
],
[
0,
0,
0
],
[
1.82644396,
0.66924562,
0.95183473
],
[
1.82644396,
2.76480363,
3.93224253
],
[
0,
1.047752,
3.39387428
],
[
0,
2.38629726,
1.49020293
]
] |
[
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_1518"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304680148202755892396221
|
13046801482027558923962213940968870922225165316937860550495552788881132496725602322851331919138393873972066169685760088295782627279638615303196738093530970
| 2025-04-16T20:18:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.853041
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.01213873,
0.49189805
],
[
0,
-0.01213873,
-0.49189805
],
[
0,
-0.00642951,
0.47584143
],
[
0,
0.00642951,
-0.47584143
]
] |
[] | null | null | null | null | null | null | 0.492048
| 0.322644
| null |
CO_6601201136896632695622859
|
6601201136896632695622859859255024703899168476096239730091052565810687518441822016609112117391902916722333887052370293018063980259801397343388162708174423
|
725121450868926468281388391223608084701383818110428180250047042329021383765162374479399530511938891444648951680469552116854951128223156393491532436033177
|
[
[
3.44595268,
0,
0
],
[
0,
3.99078078,
0
],
[
0,
-0.00006296,
4.80310582
]
] |
[
[
1.72297639,
1.99535875,
2.40155291
],
[
0,
0,
0
],
[
1.72297639,
0.77773206,
0.93605456
],
[
1.72297639,
3.21298538,
3.8670512
],
[
0,
1.21760124,
3.33760854
],
[
0,
2.77311625,
1.46549728
]
] |
[
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_1744"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304999572543308462801142
|
13049995725433084628011429550791445380485604857278866939219018635249737032500374390924510213271512924290699289165192749001605889524694792437240294794148859
| 2025-04-16T18:03:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.384553
|
[
[
20.76455669,
-43.45187292,
-12.33757439
],
[
1.04621738,
-24.87138887,
-28.60550533
],
[
-29.74749537,
-21.81711977,
8.74728834
],
[
-4.46944485,
3.57467026,
3.70720168
],
[
-47.68389026,
42.74732143,
-4.71128713
],
[
23.52658204,
9.28880445,
31.24510202
],
[
46.27913212,
46.98149391,
-22.08854927
],
[
-18.76217883,
3.300512,
35.57867117
],
[
-19.80955759,
-12.9268473,
-9.97548024
],
[
-9.26427529,
-27.16812319,
-6.96310497
],
[
9.57467448,
-6.33874543,
-12.44521284
],
[
-7.58024451,
-24.4525953,
3.03477731
],
[
-7.60757917,
26.36950601,
32.87902494
],
[
-3.91466401,
-20.32634154,
0.40172931
],
[
18.59469383,
38.03923163,
28.96166047
],
[
5.96430179,
-12.15683827,
-29.52066044
],
[
-21.87889724,
-5.91177348,
-18.02008514
],
[
-5.10093377,
-18.81190192,
10.24840717
],
[
4.04397714,
7.40453161,
29.46345149
],
[
-9.53552981,
10.77036836,
-12.10136433
],
[
-16.03042669,
11.63716475,
-19.96725492
],
[
8.55609951,
34.45916019,
3.00533677
],
[
39.00021969,
17.28863275,
-42.26551227
],
[
24.0346627,
-33.6278352,
31.72892618
]
] |
[] | null | null | null | null | null | null | 69.54799
| 36.177301
| null |
CO_1094374529348346394428762
|
10943745293483463944287623482699699645078198552749857491579505952464827796880842432171011363252459756761638612037165166854404581371702815484035244848737062
|
8063741708663939138305098145307102514523813692960613326521709570270473846917246177126698615207401623853033334577315385847897299255050971320469606918818173
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43778901,
7.01803902,
2.43682202
],
[
4.49463201,
2.38369199,
2.42196299
],
[
1.47273802,
6.963977,
2.23409898
],
[
1.56286399,
2.29905798,
2.26991201
],
[
2.96882302,
4.54961501,
4.62982701
],
[
2.97223399,
9.24405699,
4.621114
],
[
5.82409698,
4.648903,
0.12426802
],
[
0.04018699,
0.01328499,
4.54099302
],
[
4.49583102,
5.60179798,
0.93176398
],
[
4.447005,
0.99478401,
0.81197
],
[
1.47277998,
5.55463299,
0.965183
],
[
1.51269302,
1.02273801,
0.778927
],
[
4.46228399,
8.400699,
3.70944299
],
[
4.44679301,
3.81499501,
3.68939299
],
[
1.39493298,
8.25179599,
3.75077898
],
[
1.49710599,
3.73058102,
3.84868799
],
[
3.03355002,
6.11277301,
3.375963
],
[
2.95293399,
1.44614601,
3.16573998
],
[
5.92966202,
5.97823901,
3.09310601
],
[
0.04763199,
1.38714503,
3.18501002
],
[
2.996492,
7.92238802,
1.45195199
],
[
2.969686,
3.10922099,
1.36578801
],
[
5.84302999,
7.95113499,
1.57060501
],
[
5.77870998,
3.30062297,
1.36952501
]
] |
[
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_380"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304928850050969687760355
|
13049288500509696877603559904379658544398085735053613341079247636920932958511646501875526763209746664416409050579149264457592669770823605145008380702928714
| 2025-04-16T16:49:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.414079
|
[
[
-22.55328056,
-43.23351733,
-48.07348112
],
[
11.09485108,
39.69158318,
32.24570333
],
[
-25.26715726,
-28.19321147,
0.4974391
],
[
-10.81289186,
-43.20409801,
7.52118846
],
[
16.74759937,
2.48624393,
-32.10046636
],
[
-32.49020389,
-3.47827474,
-14.13011112
],
[
8.05740106,
-46.02792885,
5.0915238
],
[
8.37972918,
18.10374029,
-35.40460238
],
[
20.68226593,
33.77724884,
3.09844406
],
[
-6.97713271,
-2.94288065,
-17.73811205
],
[
49.11978938,
4.02771072,
36.09404883
],
[
8.01659868,
57.69607321,
39.39635189
],
[
-19.24066493,
33.5833386,
-5.44999463
],
[
4.574271,
-14.66865383,
-6.93284591
],
[
-55.41028821,
5.02854277,
18.15939601
],
[
-42.84983161,
36.13612471,
78.00794646
],
[
-7.49872328,
-27.63196602,
-40.61679181
],
[
13.68868475,
-28.30091305,
17.04215201
],
[
-13.94592595,
31.3078591,
8.63116321
],
[
-25.21693048,
22.00322905,
23.25652372
],
[
17.79683912,
-29.69817119,
-21.08321155
],
[
13.14839315,
-40.26411374,
19.60972833
],
[
12.7692131,
-3.8364378,
-59.64425063
],
[
33.65293825,
-1.56273548,
-10.67626077
],
[
19.25611283,
-48.35433473,
-14.00204345
],
[
14.53999813,
54.38467502,
-52.71643501
],
[
1.1850526,
-36.85855191,
1.39004495
],
[
-9.86516909,
4.58773193,
12.2184688
],
[
23.6519702,
-14.96799187,
3.66643413
],
[
38.71700821,
27.60802463,
-9.17130786
],
[
-6.78306138,
10.3790006,
13.93838377
],
[
0.00573698,
-2.41304857,
-20.7137563
],
[
39.59053506,
24.01365251,
8.34550297
],
[
-16.687515,
-15.59482792,
-25.75961504
],
[
10.08812803,
-0.13354586,
18.12152484
],
[
-30.27066011,
-34.23811829,
-5.03233468
],
[
-17.83988754,
17.48344559,
25.43485939
],
[
-1.7421913,
-23.37723153,
-12.04768851
],
[
-0.37417778,
2.12274961,
12.39041074
],
[
-14.09504571,
2.07103981,
36.1554486
],
[
22.36570186,
57.01013213,
-13.89671362
],
[
-7.1062921,
40.14122331,
-12.7574801
],
[
-16.66167752,
-19.72812725,
8.75339621
],
[
-2.28456783,
-22.72052092,
9.75114984
],
[
21.26973363,
-10.06978374,
21.81638507
],
[
-22.4252616,
17.85560837,
-2.68612217
]
] |
[] | null | null | null | null | null | null | 96.058145
| 41.089585
| null |
CO_1212865257026613059131756
|
12128652570266130591317567236082218992516067363171608756036199980804031683637585625932560813810647528789862436539004103183441605610339916178480351699707222
|
10665896262890497798010836392850225469446184360980704489491576013776512756483634662166255099515095132576468367945303919271275899359299885558219343086745095
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.39665802,
7.15780399,
6.97903501
],
[
4.43657603,
6.79181802,
2.41571701
],
[
4.48828098,
2.19071502,
6.96940599
],
[
4.54615302,
2.64622799,
2.07350401
],
[
1.35629198,
6.86484898,
7.07565801
],
[
1.496046,
7.01179298,
2.28202403
],
[
1.465922,
2.58130202,
6.91392398
],
[
1.50659599,
2.06913999,
2.60373098
],
[
2.94499999,
4.63496198,
4.771494
],
[
2.95910902,
4.86338701,
9.22616201
],
[
2.82536597,
9.24304298,
4.60938701
],
[
3.009408,
0.06555199,
9.241966
],
[
0.01027699,
4.58026199,
4.64863598
],
[
0.00182201,
4.65676298,
0.04306598
],
[
5.90538998,
9.09263101,
4.73294503
],
[
0.12546502,
9.19890499,
9.104152
],
[
4.42749201,
5.577567,
5.73189901
],
[
4.41986799,
5.676972,
0.83164698
],
[
4.49098201,
0.78952198,
5.504362
],
[
4.494289,
0.96928,
0.74202202
],
[
1.41710101,
5.59239799,
5.61846801
],
[
1.37109698,
5.81969899,
0.70847499
],
[
1.46302597,
0.83587002,
5.66264601
],
[
1.34952502,
0.82209601,
1.04999001
],
[
4.36394798,
8.57926002,
8.27920599
],
[
4.43900098,
7.99565599,
4.05842199
],
[
4.39223902,
3.83605298,
8.49316701
],
[
4.52289002,
3.881958,
3.52773198
],
[
1.52747701,
8.421449,
8.29016499
],
[
1.338084,
8.366574,
3.69046299
],
[
1.53519702,
3.75652701,
8.35865598
],
[
1.48777999,
3.58336799,
3.96136702
],
[
2.85985198,
6.00530198,
7.81229798
],
[
2.95632999,
6.05033301,
3.387935
],
[
2.87509398,
1.43981102,
7.828536
],
[
3.27710999,
1.65103498,
3.17292001
],
[
5.90958699,
5.93162299,
7.77345902
],
[
0.07608002,
6.09185601,
3.27466699
],
[
0.06996602,
1.444859,
7.78462699
],
[
2.98478602,
7.84946898,
5.933056
],
[
2.97401398,
7.66137901,
1.44356702
],
[
3.04503999,
3.06004301,
6.00065602
],
[
0.06482501,
7.97190202,
6.19868298
],
[
5.89224099,
7.95223197,
1.35886601
],
[
5.75694502,
3.246627,
5.99636
],
[
0.37298498,
3.20523698,
1.46701301
]
] |
[
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_7452"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304931483377037556736238
|
13049314833770375567362388629488546112500215875650996833424421280106848781626002251336285915994773908283094284626706240719026219660827703374535565003777720
| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.438778
|
[
[
15.2694426,
10.69776049,
-22.18696659
],
[
54.53226958,
1.9235922,
7.87987616
],
[
-5.2982302,
40.00580231,
0.526075
],
[
-57.09261175,
-4.56497287,
23.96132012
],
[
7.43059985,
-9.17006267,
-7.30931163
],
[
-44.5630651,
-22.85899912,
-3.70711787
],
[
-4.06889107,
-15.7180193,
-2.20557236
],
[
47.85800095,
8.95163714,
-16.28117499
],
[
-19.99770283,
-1.49592744,
0.54950591
],
[
4.79491425,
-17.52231025,
-0.35550451
],
[
28.35193032,
-22.38972734,
-38.22389273
],
[
7.12057155,
-19.31083112,
-8.57062386
],
[
18.39391299,
-2.03198631,
24.86209074
],
[
-43.65712432,
7.92037105,
-11.257327
],
[
-8.7999636,
-11.61089351,
47.52488488
],
[
36.86521951,
45.34347078,
12.39185186
],
[
-15.83222739,
33.35190712,
-21.49692557
],
[
-26.17083133,
-21.46592473,
24.86691124
],
[
-2.48486568,
-7.48429662,
10.60353372
],
[
26.80089274,
-3.81430842,
-2.2534761
],
[
10.96488024,
2.94087272,
27.64304813
],
[
-30.60713461,
17.97294387,
-36.61753522
],
[
0.19002745,
-9.67010426,
-10.34364811
]
] |
[] | null | null | null | null | null | null | 62.085024
| 36.42875
| null |
CO_1131397847291860898864728
|
1131397847291860898864728777469185517282367902997464506911540895393695566966273803799621356286720675675694539521416682197769569196288154478096128490931262
|
6571298058043518077731320824177701797617309207871776963267540679164535469017198513012333123598841257951365045375684106064449468902973643814352633328542680
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52590099,
7.01342602,
2.32943799
],
[
4.399672,
2.28820699,
2.35130598
],
[
1.50414601,
6.93570502,
2.29352702
],
[
1.49724601,
2.313633,
2.20448199
],
[
2.897329,
4.502426,
0.03423999
],
[
3.01010599,
0.09390398,
0.05306103
],
[
5.89763902,
4.714865,
0.06513902
],
[
5.889675,
9.24639299,
4.53334101
],
[
4.46515398,
5.60751198,
0.95622001
],
[
4.454539,
1.00876302,
0.85616598
],
[
1.482965,
5.535713,
1.07216899
],
[
1.42203199,
0.98644598,
0.87599499
],
[
4.34792,
8.37339801,
3.69276798
],
[
4.55218099,
3.750744,
3.80999
],
[
1.49399501,
8.55716201,
3.57105202
],
[
1.41539399,
3.58365898,
3.80682398
],
[
3.06763602,
1.33911902,
3.26568399
],
[
0.11892603,
6.15457198,
3.30497599
],
[
5.88176597,
1.38541102,
3.153646
],
[
2.94295498,
7.85898502,
1.45581202
],
[
2.94829798,
3.18338502,
1.32374599
],
[
0.08597903,
7.87259,
1.49755601
],
[
0.022825,
3.35149998,
1.53995501
]
] |
[
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_959"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1304908905354778520637133
|
13049089053547785206371331356340040332265712276760637030980938364136047500501852844431689846016108344303879542083229685284273251731271458838258576495218282
| 2025-04-16T20:10:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.280161
|
[
[
-0.02100311,
0.02100311,
0
],
[
0.02100311,
-0.02100311,
0
],
[
-0.00665346,
-0.06878086,
-36.30600975
],
[
0.00665346,
0.06878086,
36.30600975
],
[
-0.06878086,
-0.00665346,
-36.30600975
],
[
0.06878086,
0.00665346,
36.30600975
]
] |
[] | null | null | null | null | null | null | 36.306076
| 24.213951
| null |
CO_1265575753657985008922965
|
12655757536579850089229655034764553906266177763067777115414470761727939879463902373535050119003472507657860028916516123788054820557232269929484104157408618
|
11161428715536563752020278390534009536538187631974333138743402295571806460448456066881264503830970314728055875361866793769147011765971651739078473160752903
|
[
[
4.65885656,
0,
0
],
[
-0.00001037,
4.65885656,
0
],
[
-2.32946482,
-2.32947,
5.94573711
]
] |
[
[
-0.00020516,
3.49431888,
1.48643412
],
[
2.3295864,
-1.16493245,
4.45930261
],
[
0.00004654,
1.16470622,
0.96851193
],
[
2.32933457,
1.16468007,
4.97722486
],
[
-0.00002631,
-1.164686,
3.94138042
],
[
2.32940736,
3.49407223,
2.00435637
]
] |
[
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_7221"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305406859938526967668474
|
13054068599385269676684743937728028659872767244851218854717959298054618287828825359506032430434433839371294515446911361096342459798165300071680614555241170
| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.732749
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-39.57733292,
18.44512618,
17.03914352
],
[
39.57733292,
-18.44512618,
-17.03914352
],
[
39.58395154,
-18.40598178,
16.99979613
],
[
-39.58395154,
18.40598178,
-16.99979613
]
] |
[] | null | null | null | null | null | null | 46.871317
| 31.239514
| null |
CO_1205826789085485602023151
|
12058267890854856020231516535375098950655336007146281338193843489325731400538918418755027684815979035913772488532292043484651445404850373637721316525543144
|
1041188641695513875993297668641703628595246635122257779826382002182086060176566658264806876123713791783189715086320294766697537259874832017993185735742734
|
[
[
2.98990107,
0,
0
],
[
1.15316366,
4.54058124,
0
],
[
-0.00000742,
-0.00006139,
4.72233703
]
] |
[
[
2.07152854,
2.27025983,
2.36116857
],
[
0,
0,
0
],
[
1.71968361,
0.88488039,
0.92031396
],
[
2.42337341,
3.65563928,
3.80202318
],
[
0.35184177,
1.3853546,
3.28148348
],
[
0.80131435,
3.15516516,
1.44085366
]
] |
[
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_1141"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7582888371644098359355398
|
7582888371644098359355398605016695066198299015439367823205212821507179523407670900149326947976475182830285660236503304334570247059255542009402681429973803
| 2025-04-16T17:26:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.422846
|
[
[
8.9604735,
-0.7618935,
55.71753197
],
[
-8.9604735,
0.7618935,
-55.71753197
],
[
8.9565205,
0.77671173,
-55.72107217
],
[
-8.9565205,
-0.77671173,
55.72107217
],
[
8.9604735,
-0.7618935,
-55.71753197
],
[
-8.9604735,
0.7618935,
55.71753197
],
[
-8.9565205,
-0.77671173,
-55.72107217
],
[
8.9565205,
0.77671173,
55.72107217
],
[
37.61614247,
24.80979318,
-36.76273708
],
[
-37.61614247,
-24.80979318,
36.76273708
],
[
-37.6020731,
24.81168899,
-36.8034347
],
[
37.6020731,
-24.81168899,
36.8034347
],
[
-37.61614247,
-24.80979318,
-36.76273708
],
[
37.61614247,
24.80979318,
36.76273708
],
[
37.6020731,
-24.81168899,
-36.8034347
],
[
-37.6020731,
24.81168899,
36.8034347
],
[
-51.49199312,
18.08608854,
15.17618156
],
[
51.49199312,
-18.08608854,
-15.17618156
],
[
-51.43358089,
-18.08426946,
-15.1734811
],
[
51.43358089,
18.08426946,
15.1734811
],
[
-51.49199312,
18.08608854,
-15.17618156
],
[
51.49199312,
-18.08608854,
15.17618156
],
[
51.43358089,
18.08426946,
-15.1734811
],
[
-51.43358089,
-18.08426946,
15.1734811
]
] |
[] | null | null | null | null | null | null | 58.172404
| 57.074433
| null |
CO_8829618091410654261650227
|
8829618091410654261650227795174526826874875655980686622229249887138868829811255160869464571962197174776339681671718590946824509117849877933327878264622614
|
2952682996465247949752956148899673574890056908827899073419294642992768957386460903126608896572856109024500592656120830791141434733945361908253227874923646
|
[
[
7.56953792,
0,
0
],
[
0.00002664,
4.3379956,
0
],
[
0,
0,
11.4520782
]
] |
[
[
2.7436093,
2.57069231,
4.24863949
],
[
4.82595543,
1.76730364,
7.20343919
],
[
6.52824854,
1.76730518,
1.47735413
],
[
1.04131619,
2.57069089,
9.97472466
],
[
2.74359611,
0.40169457,
1.47740003
],
[
4.82596863,
3.9363015,
9.97467876
],
[
1.04130299,
0.40169286,
7.20339329
],
[
6.52826174,
3.93630315,
4.24868539
],
[
2.395816,
1.52748206,
5.84390803
],
[
5.17374874,
2.81051383,
5.60817064
],
[
1.3890161,
1.52749954,
0.11790555
],
[
6.18054869,
2.81049641,
11.33417277
],
[
5.17373554,
0.64151603,
0.1178684
],
[
2.3958292,
3.69647992,
11.33420992
],
[
6.18053549,
0.64149855,
5.84394518
],
[
1.38902912,
3.6964974,
5.60813343
],
[
0.27503501,
2.63861486,
3.09349213
],
[
7.29452972,
1.69938109,
8.35858654
],
[
4.05981331,
1.69934053,
2.63258358
],
[
3.50975142,
2.63865542,
8.81949485
],
[
0.27502181,
0.469617,
2.63254703
],
[
7.29454292,
3.86837895,
8.81953141
],
[
3.50973822,
0.46965757,
8.35862304
],
[
4.05982651,
3.86833839,
3.09345558
]
] |
[
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_4325"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7582377453981046262779532
|
758237745398104626277953212932543847595652576391115681430215340649233299764020959326683220679056058453786166598082105413960937789781051934149338779593399
| 2025-04-16T17:31:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,031.58436
|
[
[
57.02677625,
27.0253211,
-13.65642456
],
[
43.74059062,
2.04052878,
-36.52354655
],
[
38.83440657,
30.33609669,
24.65820372
],
[
-24.26067203,
23.31362083,
21.51398956
],
[
-45.1051268,
-3.70476708,
-15.00458248
],
[
-56.69662649,
23.70277767,
-38.47478823
],
[
-4.9543395,
2.30220544,
-13.07101377
],
[
31.29316685,
-47.83167394,
27.68301812
],
[
-12.33698663,
-11.31878963,
26.54826223
],
[
6.05853537,
-74.29931754,
36.88254228
],
[
-44.03261723,
16.69813533,
9.06154964
],
[
-9.82846637,
3.38141744,
-26.60156743
],
[
22.12632955,
-7.85751602,
19.55696191
],
[
4.79364103,
8.2149656,
-19.13364908
],
[
31.44565892,
-23.31823833,
-9.89219598
],
[
13.18831416,
-14.73096301,
-26.08397177
],
[
3.94877811,
54.98695415,
13.52935718
],
[
13.33180878,
-30.42412444,
44.95089974
],
[
-23.81032523,
30.41335009,
0.89828676
],
[
5.58873895,
-3.92922319,
-2.23340362
],
[
23.46275447,
-48.77547202,
-76.65480723
],
[
-6.26540313,
-4.12980104,
57.45299989
],
[
20.79023309,
3.20215046,
-24.90497806
],
[
23.50427088,
5.18090177,
15.69720531
],
[
-0.50917184,
6.43513388,
19.391016
],
[
8.69262611,
-22.41869222,
-75.17813347
],
[
7.93654659,
-6.13622279,
28.09132415
],
[
-20.28470621,
-25.4190055,
-62.48711147
],
[
0.98639859,
6.32072986,
82.57683722
],
[
-33.75237709,
26.98466538,
-17.11196146
],
[
-0.4676976,
22.25050028,
19.19616832
],
[
17.061231,
-39.02833803,
14.79709947
],
[
-16.70280181,
42.67470648,
-44.49283605
],
[
61.85975759,
-2.04743421,
4.40364445
],
[
-5.73260446,
14.06489848,
-23.17465963
],
[
6.18250337,
15.21833444,
-12.61318791
],
[
-34.31222333,
12.78249199,
-14.98206832
],
[
27.80408974,
-4.80316284,
43.22488397
],
[
-21.18590378,
-17.13180292,
21.98890743
],
[
11.95898184,
8.05541409,
8.28946248
],
[
-13.40110747,
-24.15097668,
19.08906839
],
[
-9.55362946,
3.71301566,
-17.0136489
],
[
7.93101234,
-3.57619545,
9.23458984
],
[
-13.05392175,
38.32862091,
11.94217663
],
[
-21.45328259,
-34.40570832,
21.32005129
],
[
-71.84715968,
21.81048019,
-32.68999125
]
] |
[] | null | null | null | null | null | null | 93.837663
| 44.756981
| null |
CO_4716751498839126628779510
|
4716751498839126628779510221660792704051117958656379838629473742854678996223095749217364028712872720661068544592404069483613332591975568163851338711992013
|
1021450440197210269361198487623979577091731564126975429361970896685727763577073503027340490990460705226071511298490306333239211352471833031045045780117903
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.35500002,
6.70505798,
7.02257698
],
[
4.37603698,
7.09420303,
2.22870201
],
[
4.50808502,
2.53119999,
6.569175
],
[
4.63198298,
2.013993,
2.47496999
],
[
1.56963799,
7.12676902,
6.97746002
],
[
1.458981,
6.84557899,
2.484199
],
[
1.589612,
2.18201598,
7.23371902
],
[
1.705701,
2.64141999,
2.06938002
],
[
2.80732802,
4.69983202,
4.69386899
],
[
2.96769799,
4.826994,
9.02585398
],
[
3.00289298,
9.22930702,
4.53128499
],
[
2.969638,
0.04642102,
9.28634201
],
[
5.819468,
4.63644998,
4.60224798
],
[
5.90409302,
4.73057299,
9.28269698
],
[
5.91151902,
9.16904299,
5.087943
],
[
5.86714401,
0.09216998,
9.15906102
],
[
4.34513298,
5.26810701,
5.73408298
],
[
4.35106701,
5.74104399,
0.636109
],
[
4.47552601,
0.81887301,
5.63746098
],
[
4.460709,
0.86426599,
1.03451702
],
[
1.38438097,
5.67939002,
5.77303402
],
[
1.544294,
5.45114402,
0.80857098
],
[
1.46187501,
0.75763201,
5.69774601
],
[
1.34976098,
1.00485002,
0.78557802
],
[
4.43234203,
8.37327598,
8.32773599
],
[
4.53321602,
8.45424301,
3.91432401
],
[
4.42840997,
3.95288198,
8.09174299
],
[
4.47639698,
3.42194501,
4.26451298
],
[
1.40754301,
8.723931,
7.86682901
],
[
1.63792302,
8.07585498,
3.95199799
],
[
1.529646,
3.505786,
8.58754302
],
[
1.43587902,
4.03114301,
3.52747401
],
[
2.86631001,
6.27699502,
8.08375702
],
[
2.87376701,
5.97413598,
3.18383001
],
[
3.15050502,
1.45164898,
8.03324901
],
[
2.81957,
1.380542,
3.24448801
],
[
0.275296,
6.01160501,
8.04079799
],
[
5.65197298,
5.94486899,
3.01615898
],
[
5.82607298,
1.57935898,
7.76540198
],
[
3.11276198,
7.66595502,
6.01224198
],
[
2.88622803,
7.98704099,
1.41817497
],
[
2.81410699,
3.181133,
6.139947
],
[
5.76459999,
7.68816099,
6.08457199
],
[
0.03313798,
7.68947398,
1.31406602
],
[
0.267032,
3.35539102,
6.00687602
],
[
0.03744199,
3.109407,
1.722414
]
] |
[
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_7451"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7585643199178197253188428
|
7585643199178197253188428264527097227460696876288973388433743218748781824464119484968421451990060525012593853251486158140255503366177326168059222529605278
| 2025-04-16T16:08:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,069.710046
|
[
[
-28.90273748,
-45.03659084,
-11.94087538
],
[
-20.10839194,
-12.11270522,
55.76977348
],
[
3.92182822,
-58.80415214,
10.72569679
],
[
13.29626744,
14.05971417,
55.13267384
],
[
0.70108122,
93.43419793,
12.52788865
],
[
-18.53321705,
-20.66604821,
1.88486033
],
[
94.55871798,
32.59046832,
119.89511107
],
[
-25.26904627,
-18.55840364,
29.72801773
],
[
-37.27070563,
-38.4051679,
2.36856584
],
[
41.44083367,
3.71903945,
-29.97548487
],
[
-19.09117428,
-23.0777675,
-27.33571321
],
[
-5.59949235,
11.79879385,
-38.85780945
],
[
-127.0174666,
-64.19433533,
-84.4540438
],
[
9.54170761,
71.85681455,
8.82274388
],
[
11.35046205,
-18.86827112,
-25.20138461
],
[
16.82572054,
-1.66725359,
-12.44752173
],
[
-20.73608869,
-66.29166733,
100.96784675
],
[
-1.64223463,
19.59537895,
-49.13832252
],
[
44.23105436,
7.15381107,
-15.82786187
],
[
-14.01309753,
79.97856102,
-71.69135137
],
[
29.43980371,
-14.315591,
48.51562804
],
[
52.8761683,
47.81118159,
-79.46843053
]
] |
[] | null | null | null | null | null | null | 165.489683
| 69.59431
| null |
CO_1224913929617946454377437
|
12249139296179464543774379863422547506822915323584520798547734311025999079091151899635614682175501843912326838448543144372186763162102799980271891704300813
|
10021249717647527603290480308941853207951820135512212899999231357601248041293978552969320444862575346785381614737055908184925684690165999017332141560983559
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.403118,
6.985322,
2.520124
],
[
4.452388,
2.47667098,
2.04082001
],
[
1.38368299,
7.32053901,
2.60945901
],
[
1.52598801,
2.311823,
2.130238
],
[
3.176898,
4.43576998,
4.639754
],
[
3.017107,
0.18144101,
0.18920198
],
[
0.10658498,
4.18007,
3.95529
],
[
0.02181703,
0.080417,
0.168318
],
[
4.27562798,
5.56514002,
1.094753
],
[
4.339199,
0.69006798,
1.36673101
],
[
1.384638,
0.65508302,
1.44151698
],
[
4.39365499,
8.49522398,
4.02946298
],
[
4.45386102,
4.12844098,
3.427872
],
[
1.37029401,
8.27141201,
4.093939
],
[
1.75689001,
3.945362,
3.38195101
],
[
2.74303399,
6.20534998,
3.49533501
],
[
3.09706299,
1.86711699,
3.084042
],
[
5.92114798,
6.05759898,
3.578474
],
[
2.74747399,
7.87317998,
1.59344398
],
[
2.968771,
2.69899898,
0.95067698
],
[
5.68923198,
7.812447,
1.43154998
],
[
5.91493999,
2.89735498,
1.08626601
]
] |
[
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_513"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7586693363421867635101154
|
7586693363421867635101154469672831203474303179819252196220509091522868409006294357058707632219691322104320813409536493915359725772544833371922738093176062
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.602786
|
[
[
-41.04038465,
2.2105047,
17.8856296
],
[
-34.60576833,
-31.44534408,
-1.20102514
],
[
42.46192025,
-2.18852225,
-17.48122759
],
[
-22.32414381,
42.35980163,
39.5688465
],
[
12.96245149,
42.86134775,
-26.20878632
],
[
80.11320541,
23.44239518,
8.25731441
],
[
14.95951933,
15.78383385,
0.92818228
],
[
-64.58272943,
42.66908842,
-8.29366039
],
[
25.30709922,
-32.75083128,
25.15650324
],
[
8.39592567,
24.68595797,
10.51090943
],
[
-21.63523615,
-82.71750539,
-83.12341165
],
[
-37.38254198,
5.84830972,
-21.93515487
],
[
-18.37540761,
-12.90361939,
-22.12735787
],
[
5.25953343,
49.74121744,
29.89979151
],
[
-22.69555801,
13.97913745,
18.3601276
],
[
21.84923275,
-49.71055238,
-1.46212111
],
[
13.79391662,
25.40479598,
10.3459638
],
[
-68.2848238,
-87.83823871,
14.53283391
],
[
37.3042042,
1.378445,
-56.33288019
],
[
26.89865264,
13.95684017,
1.20041642
],
[
27.05695842,
-59.17872177,
50.13068204
],
[
14.5639817,
54.41168096,
11.38843118
]
] |
[] | null | null | null | null | null | null | 119.24668
| 55.977355
| null |
CO_1221847719926683746632151
|
12218477199266837466321511552119102106413612374020550476060764022264943072641292092859546833319890035131693109619465631239137197581039504210549605433666568
|
13307496147104738868457192105569906985978560837808558384488943704652543968547632583109024799864592873138812259970882881016210074950801635120671558534213534
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.40461901,
6.93554002,
2.31534103
],
[
4.46453902,
2.29531701,
2.27793999
],
[
1.41205202,
7.14063902,
2.50580001
],
[
1.70869101,
2.494701,
2.04938802
],
[
2.94582698,
4.54897603,
4.58496802
],
[
2.82190002,
0.00924901,
0.02026098
],
[
5.90225101,
4.44512901,
4.640708
],
[
0.00273003,
9.16405502,
0.20604897
],
[
4.27208202,
5.72591899,
0.82970098
],
[
4.40620501,
0.773953,
0.97230102
],
[
1.59738699,
0.93105102,
1.24114799
],
[
4.66895898,
8.453861,
3.77105499
],
[
4.54890099,
3.76051102,
3.59791401
],
[
1.38905001,
8.51638202,
3.699859
],
[
1.542269,
3.80917702,
3.476382
],
[
2.84325799,
6.34285102,
3.42789598
],
[
2.98015598,
1.35048199,
3.25237503
],
[
0.16685102,
6.36599798,
3.462648
],
[
2.87250598,
7.97416298,
1.63847199
],
[
3.18525101,
3.12877499,
1.15465598
],
[
5.808411,
7.91211102,
1.37738398
],
[
5.91454602,
2.82197802,
1.11529403
]
] |
[
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_604"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7584514814976628680503232
|
758451481497662868050323240423330846053117565583587983436725828184501344802080221090384534262304927085410220369999846339204462111300664762184218007366904
| 2025-04-16T16:26:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.368729
|
[
[
-10.07849411,
14.2396179,
66.03485987
],
[
-21.24119569,
1.82714062,
-40.40431333
],
[
27.47032277,
-44.62621402,
-27.79747112
],
[
45.69548435,
26.58065521,
75.21372379
],
[
-1.35734421,
-12.13289661,
-70.77084405
],
[
-50.45324091,
22.49786974,
37.34702867
],
[
-9.52015892,
-27.47812373,
-76.24076422
],
[
23.10912509,
2.90769606,
68.10549396
],
[
-53.38285655,
-7.36072046,
17.05333208
],
[
8.6751213,
-3.94049442,
-0.19575735
],
[
-0.48644788,
-6.51800561,
-9.11511335
],
[
-15.77872654,
-24.48573713,
-15.65745927
],
[
26.1844041,
24.42600243,
22.90091418
],
[
-27.0225156,
50.95341557,
16.18114866
],
[
35.09301378,
-24.97937018,
16.87774517
],
[
1.79998094,
18.46633909,
-18.04481023
],
[
-38.79379983,
-23.77835212,
-34.03422419
],
[
-13.75513577,
39.22495581,
-16.76691619
],
[
30.2280664,
-14.99370336,
-1.41320973
],
[
11.15318657,
19.96079711,
-65.08304423
],
[
-34.0823029,
-3.3548526,
13.23235606
],
[
52.09502791,
-0.34892807,
51.97977735
],
[
14.44845821,
-27.08709176,
-9.40243865
]
] |
[] | null | null | null | null | null | null | 91.933197
| 51.696377
| null |
CO_6531126157140126104459980
|
6531126157140126104459980434970925825230209808668608125789986218643110101583091517364744075188312031629697057841319236859928565927708767074412134443060246
|
1274590716922662711075823461352687962949314867423111415639622104754600618471689529364647832393074093248410138028746826849857089914968463064477689476524666
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.85390799,
3.201407,
3.27884998
],
[
3.38415699,
2.19961102,
5.82692501
],
[
4.41266298,
2.079343,
1.481077
],
[
0.84874501,
3.35301702,
7.84296301
],
[
1.79918,
0.51208398,
1.327038
],
[
3.39410002,
5.210913,
7.863907
],
[
0.738066,
0.65998198,
5.78475598
],
[
4.344825,
4.84806198,
3.43969901
],
[
1.87069301,
1.91604499,
4.69068398
],
[
3.36641802,
3.67354799,
4.60557598
],
[
0.67050102,
2.42784802,
0.29660501
],
[
3.53330502,
1.044752,
0.092378
],
[
1.62392798,
4.842138,
9.02679099
],
[
4.27367802,
0.72528002,
4.77404199
],
[
0.82004598,
4.763911,
4.40716203
],
[
0.01224601,
3.143766,
2.83818201
],
[
5.15841301,
2.11736698,
6.87749198
],
[
2.78920698,
1.72993102,
2.43414301
],
[
2.547417,
3.38656702,
7.19158497
],
[
0.13984303,
0.56230999,
2.34063702
],
[
5.120364,
4.85945601,
7.10774599
],
[
2.40023,
0.46695902,
6.50282099
],
[
2.63669502,
4.74980101,
2.37790798
]
] |
[
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_2819"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7570568725164239386377433
|
7570568725164239386377433174795277420074517225903406597588513718735757150507685481813899969942376725187853173686055430115287875187873347848845230346069708
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.78401
|
[
[
-5.80213391,
37.41564871,
-66.05996972
],
[
5.80213391,
-37.41564871,
66.05996972
],
[
-5.74798243,
-37.40981377,
66.08170727
],
[
5.74798243,
37.40981377,
-66.08170727
],
[
-5.80213391,
37.41564871,
66.05996972
],
[
5.80213391,
-37.41564871,
-66.05996972
],
[
5.74798243,
37.40981377,
66.08170727
],
[
-5.74798243,
-37.40981377,
-66.08170727
],
[
24.58766663,
-34.94127057,
45.00656961
],
[
-24.58766663,
34.94127057,
-45.00656961
],
[
-24.5823283,
-34.98224793,
45.0318332
],
[
24.5823283,
34.98224793,
-45.0318332
],
[
-24.58766663,
34.94127057,
45.00656961
],
[
24.58766663,
-34.94127057,
-45.00656961
],
[
24.5823283,
34.98224793,
45.0318332
],
[
-24.5823283,
-34.98224793,
-45.0318332
],
[
24.49039654,
-11.70822647,
20.52950093
],
[
-24.49039654,
11.70822647,
-20.52950093
],
[
24.50741862,
11.71325676,
-20.53047347
],
[
-24.50741862,
-11.71325676,
20.53047347
],
[
24.49039654,
-11.70822647,
-20.52950093
],
[
-24.49039654,
11.70822647,
20.52950093
],
[
-24.50741862,
-11.71325676,
-20.53047347
],
[
24.50741862,
11.71325676,
20.53047347
]
] |
[] | null | null | null | null | null | null | 76.153303
| 57.421716
| null |
CO_4317369824897615467965757
|
4317369824897615467965757620323371795470446363857662070723056415384580907072876348578287148494710828624844806121792588197776703618752275542549314369476256
|
9609079258373918811462963159713271716497936256108337221310326446703809407804433389914983184968478583915171700258968844382904440342710055773294155086166496
|
[
[
5.77355187,
0,
0
],
[
0.00002439,
4.54181253,
0
],
[
0,
0,
9.19238399
]
] |
[
[
2.09264933,
2.69147394,
3.4103089
],
[
3.68092698,
1.85033875,
5.78207514
],
[
4.97932555,
1.85034033,
1.1858464
],
[
0.79425076,
2.69147256,
8.00653775
],
[
2.09263724,
0.42056777,
1.18588325
],
[
3.68093907,
4.12124507,
8.00650089
],
[
0.79423867,
0.42056604,
5.78203829
],
[
4.97933765,
4.1212468,
3.41034575
],
[
1.82737424,
1.59924943,
4.69080319
],
[
3.94620212,
2.94256325,
4.50158085
],
[
1.05945268,
1.59926775,
0.09464076
],
[
4.71412373,
2.94254498,
9.09774302
],
[
3.94619003,
0.67165694,
0.09461094
],
[
1.82738633,
3.87015575,
9.09777285
],
[
4.71411164,
0.67163867,
4.69083301
],
[
1.05946467,
3.87017407,
4.50155103
],
[
0.20978134,
2.76258784,
2.48309225
],
[
5.56379502,
1.77922485,
6.70929179
],
[
3.0965635,
1.77918249,
2.11312901
],
[
2.67701287,
2.76263025,
7.07925488
],
[
0.20976925,
0.49168157,
2.11309965
],
[
5.56380712,
4.05013117,
7.07928424
],
[
2.67700077,
0.49172393,
6.7093211
],
[
3.09657559,
4.05008875,
2.48306289
]
] |
[
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_3927"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7574721503664468817497751
|
7574721503664468817497751930379759579565098445691667348760422874461056514410752723468567652292359025262152403369756493816194757426167016857210687376551948
| 2025-04-16T16:45:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,923.036415
|
[
[
16.22805183,
-77.33340232,
14.93205869
],
[
-16.22805183,
77.33340232,
-14.93205869
],
[
-46.99097381,
-33.02534627,
20.22534947
],
[
46.99097381,
33.02534627,
-20.22534947
],
[
16.22805183,
-77.33340232,
-14.93205869
],
[
-16.22805183,
77.33340232,
14.93205869
],
[
46.99097381,
33.02534627,
20.22534947
],
[
-46.99097381,
-33.02534627,
-20.22534947
],
[
47.15070002,
56.01682103,
-29.17264885
],
[
-47.15070002,
-56.01682103,
29.17264885
],
[
15.67131885,
-36.04520059,
46.4066893
],
[
-15.67131885,
36.04520059,
-46.4066893
],
[
-47.15070002,
-56.01682103,
-29.17264885
],
[
47.15070002,
56.01682103,
29.17264885
],
[
-15.67131885,
36.04520059,
46.4066893
],
[
15.67131885,
-36.04520059,
-46.4066893
],
[
18.58254803,
82.14880865,
76.51400599
],
[
-18.58254803,
-82.14880865,
-76.51400599
],
[
22.11740912,
52.46472098,
45.09938982
],
[
-22.11740912,
-52.46472098,
-45.09938982
],
[
18.58254803,
82.14880865,
-76.51400599
],
[
-18.58254803,
-82.14880865,
76.51400599
],
[
-22.11740912,
-52.46472098,
45.09938982
],
[
22.11740912,
52.46472098,
-45.09938982
]
] |
[] | null | null | null | null | null | null | 113.789854
| 77.894017
| null |
CO_8359834384134341200227965
|
8359834384134341200227965589550355669262922729451003225353617049462022572507625641142461132143644294032405708384011145618564260320297014447084678750952330
|
7856791851676014774887748092872519881029688043540034004348690701966786761476757277105344581941768522471353718760940910202388274384553416916994432569662963
|
[
[
6.18865776,
0,
0
],
[
3.09960441,
5.81169533,
0
],
[
0,
0,
11.46198673
]
] |
[
[
4.07991351,
3.44400528,
4.25231535
],
[
5.20834882,
2.3676902,
7.20967151
],
[
6.60010056,
2.36769228,
1.47863229
],
[
2.68816196,
3.44400347,
9.98335462
],
[
2.53011155,
0.5381578,
1.47867826
],
[
6.7581509,
5.2735379,
9.98330871
],
[
1.1383597,
0.53815557,
7.20962553
],
[
8.14990273,
5.27354007,
4.25236126
],
[
3.05017272,
2.04639677,
5.84896412
],
[
6.23808969,
3.76529876,
5.61302273
],
[
2.22705177,
2.04642016,
0.11800758
],
[
7.06121071,
3.76527541,
11.3439789
],
[
4.6882876,
0.85945106,
0.11797038
],
[
4.59997479,
4.9522444,
11.3440161
],
[
5.51140863,
0.85942771,
5.84900125
],
[
3.77685372,
4.95226783,
5.61298554
],
[
2.11020333,
3.53500251,
3.09616857
],
[
7.17805907,
2.27669302,
8.36581822
],
[
4.53340998,
2.27663874,
2.63486126
],
[
4.75485242,
3.53505679,
8.82712535
],
[
0.56040125,
0.62915481,
2.63482467
],
[
8.72786114,
5.18254065,
8.82716193
],
[
3.20505034,
0.62920909,
8.36585475
],
[
6.08321205,
5.18248637,
3.09613198
]
] |
[
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_3349"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7574122166489723430615345
|
7574122166489723430615345980166982144556079448565438721721254988278990553580789818632560404047098202233181846433722370050443397050822486458446073226033947
| 2025-04-16T17:10:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.824661
|
[
[
0.01376189,
-0.01376189,
0
],
[
-0.01376189,
0.01376189,
0
],
[
-0.01004672,
-0.0088154,
-35.26256303
],
[
0.01004672,
0.0088154,
35.26256303
],
[
-0.0088154,
-0.01004672,
-35.26256303
],
[
0.0088154,
0.01004672,
35.26256303
]
] |
[] | null | null | null | null | null | null | 35.262566
| 23.514864
| null |
CO_1216842819612303766337971
|
12168428196123037663379715795822476445380246012720930265891684829724359406040854990729248381192373309498188950891794118188364170876615572654869258335892831
|
3583563658637886317540035710073883515774524331179136849047039096166453290653792909749775450854934732354553536073073624473245914532613767048846565723961643
|
[
[
3.84163879,
0,
0
],
[
1.30461206,
3.61333308,
0
],
[
-2.57316047,
-1.80669115,
4.9819671
]
] |
[
[
0.97834829,
2.71013841,
1.24549183
],
[
1.59474142,
-0.90349694,
3.73647538
],
[
0.32619303,
0.9033283,
0.81152178
],
[
2.2468965,
0.90331304,
4.17044553
],
[
-0.32616188,
-0.90330647,
3.30250533
],
[
2.89925135,
2.70994776,
1.67946198
]
] |
[
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_6628"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7574111659620961621816213
|
7574111659620961621816213032876749830302749409123539056604715534750902543001137003428264487901220029434905759166431612306389059462733092850626266749038778
| 2025-04-16T15:42:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.995693
|
[
[
-5.94363475,
6.91087054,
9.95262322
],
[
-6.79638244,
-33.60604868,
0.54164182
],
[
-3.33100889,
14.0421114,
6.14489125
],
[
7.94566268,
-20.91639106,
23.69981135
],
[
-11.38747253,
12.15226268,
4.32781122
],
[
-1.6923493,
-54.59165462,
19.86291857
],
[
11.51470099,
-46.09922839,
-12.35775871
],
[
34.21559706,
56.19033008,
-20.40509211
],
[
7.6972581,
66.25129842,
-17.28137738
],
[
-19.79295538,
-64.2987065,
29.50527539
],
[
4.47875005,
-0.19172054,
-2.12420488
],
[
-2.80673202,
-4.46436557,
20.76893637
],
[
13.5836907,
-14.41784921,
-20.24600264
],
[
11.36260758,
32.15985113,
3.70478095
],
[
-20.02919348,
-5.22553852,
-38.39209174
],
[
-25.09774815,
27.81764156,
-12.14770804
],
[
20.37399358,
16.01212404,
4.66609773
],
[
4.20715947,
11.88216926,
0.64628593
],
[
5.1531682,
5.65595271,
-20.23326935
],
[
13.00907521,
-1.95502652,
16.81661126
],
[
-1.15482837,
-7.82691409,
-9.69050573
],
[
-35.5093586,
4.51882508,
12.24032526
]
] |
[] | null | null | null | null | null | null | 73.461868
| 33.455776
| null |
CO_1211042762649157738448874
|
12110427626491577384488741243745675362338141999501177712099298733112647521009934153769767977757768652498180750096767963091324235174279111364953147084689839
|
9127265880993140147120578144147592793257552388933832330408140389472645954882362070856730793806599286104306900259257568496554728569416172440344260865101986
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82974498,
6.56499101,
1.24543501
],
[
3.81341298,
2.86105999,
1.17000402
],
[
0.13229003,
6.670167,
1.082099
],
[
0.01449401,
2.92894798,
1.083024
],
[
5.64871922,
2.94592425,
3.50504483
],
[
6.0641902,
-0.78679677,
3.63527281
],
[
1.84955921,
2.8088812,
3.62411284
],
[
1.4104302,
-1.15784078,
3.88480783
],
[
3.58276197,
4.638937,
0.86143902
],
[
3.99272199,
0.98586399,
0.80029
],
[
0.10449102,
4.81674702,
0.695297
],
[
0.06443998,
1.03690298,
0.73209101
],
[
5.45630821,
4.88554323,
4.04276179
],
[
5.62225221,
0.96013724,
3.93891684
],
[
2.13028224,
4.69150521,
4.26661281
],
[
1.95773124,
0.80450722,
4.08238081
],
[
3.75042824,
2.69168823,
3.22175482
],
[
-0.01898577,
2.84413023,
3.16427479
],
[
5.65784198,
6.53165099,
1.84230202
],
[
5.70424198,
3.042492,
1.54262497
],
[
1.92875201,
6.63355301,
2.02100798
],
[
1.93401098,
2.791061,
1.61767501
]
] |
[
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_5548"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7576774796855464242599371
|
7576774796855464242599371380190463800007909951813663148211484534964864446857568694709296354747493674227914263075331819865524111875471671918067227354769186
| 2025-04-16T18:30:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.395538
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-53.23301596,
31.14258476,
28.0036809
],
[
53.23301596,
-31.14258476,
-28.0036809
],
[
53.22380899,
-31.14136052,
27.99703452
],
[
-53.22380899,
31.14136052,
-27.99703452
]
] |
[] | null | null | null | null | null | null | 67.733453
| 45.15212
| null |
CO_2742288624000152742284534
|
2742288624000152742284534459805931047044406267271176510805689110105962911019605727685425984240352371237467738957345380585180323145093788553132018771584185
|
1461567231079182258812480900813083402039058129667233432662441768277613151616184242517657799025111307074001584402561698915107829867505554137030046920431673
|
[
[
3.08607853,
0,
0
],
[
1.85977791,
4.46346667,
0
],
[
-0.00001186,
-0.00006424,
4.93908493
]
] |
[
[
2.47292221,
2.23170107,
2.46954241
],
[
0,
0,
0
],
[
1.9054802,
0.86985129,
0.96255488
],
[
3.04036422,
3.59355085,
3.97652989
],
[
0.56743693,
1.36182385,
3.43209838
],
[
1.2923291,
3.10157847,
1.50698645
]
] |
[
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_1080"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7579222227045086992349876
|
7579222227045086992349876781941557121233624643693970912009158666479710419147792232677268316109014223830180093375122385681254537766465940012616658005945001
| 2025-04-16T18:29:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.179551
|
[
[
-15.90068662,
19.60721672,
12.90053416
],
[
15.61611076,
38.42836071,
-38.07325485
],
[
11.84928648,
72.02860248,
-26.06703377
],
[
-29.95686059,
38.94750933,
-34.06847816
],
[
-13.72396023,
4.43368664,
-30.00610068
],
[
-44.01872963,
-24.58194353,
21.92949463
],
[
-3.94428632,
-31.48668525,
36.66320735
],
[
-1.34577229,
-17.4987256,
46.24002255
],
[
44.0535504,
7.81836455,
29.58811909
],
[
-22.8117109,
-33.07623075,
10.47613055
],
[
-9.41734097,
-7.64080454,
6.31688898
],
[
19.13044466,
13.4245313,
-28.70049457
],
[
-12.09138047,
-9.55273394,
49.00460876
],
[
19.51122692,
-34.75073237,
41.80978523
],
[
-0.06862004,
12.48064234,
3.21253324
],
[
-28.26497987,
-15.37638171,
-18.49490505
],
[
15.26654622,
33.85730093,
-3.8830686
],
[
-26.11143949,
-13.354456,
-21.07010736
],
[
54.52074664,
-23.03006649,
-22.39980208
],
[
84.88660579,
-66.3334983,
10.57495387
],
[
-26.4356773,
12.22377202,
14.75878747
],
[
-30.74306637,
23.43227145,
-60.71181371
]
] |
[] | null | null | null | null | null | null | 108.248319
| 48.307629
| null |
CO_3370914261218570363077628
|
3370914261218570363077628382478033382366261821481276483747177241811356598672400090409344767004942628622939580461423674882340434313029002779565256739946363
|
5476836692511870418202386928388393258341864459143031199301619476712973175938008078009864278093645912935302763858676627577194165523232730602383588758161580
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.80344099,
3.31546999,
3.34124802
],
[
3.59900697,
2.31272498,
5.88738102
],
[
4.30893302,
2.044946,
1.66678102
],
[
1.09314102,
3.038783,
8.13963502
],
[
1.85506302,
0.37873602,
1.18103398
],
[
3.51351998,
5.30743599,
7.82867702
],
[
1.08230898,
5.44949801,
6.16716502
],
[
4.20132298,
5.14360001,
3.55843898
],
[
3.08368501,
3.78310102,
4.611361
],
[
0.79140903,
2.56491102,
0.54047201
],
[
4.758704,
3.71372202,
7.13321598
],
[
3.40991199,
0.842796,
0.23417803
],
[
1.429227,
5.20383001,
8.65069901
],
[
3.76395301,
1.33363801,
4.274881
],
[
0.74491101,
4.94176001,
4.485179
],
[
0.01311301,
3.364964,
2.86651898
],
[
4.78822801,
0.83042902,
6.85851298
],
[
2.54237299,
1.98153501,
2.32328202
],
[
2.147904,
3.96803598,
6.886908
],
[
5.02658299,
0.56429202,
2.08260898
],
[
2.454775,
1.124196,
6.73651101
],
[
2.74659302,
4.65140098,
2.41849598
]
] |
[
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_2013"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7578276821926826829451034
|
7578276821926826829451034371499740786714661858973984517635096630665242679061261037751126994303589507181609652033246812303517461866234859708338786998947116
| 2025-04-16T20:11:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.427213
|
[
[
42.16233023,
10.80996065,
-2.01242458
],
[
-8.40393643,
-6.93352456,
-2.53283962
],
[
-36.33635289,
12.52203249,
11.2877749
],
[
-0.074203,
-18.08949568,
-50.26550139
],
[
-32.80555664,
-30.70064763,
10.85692696
],
[
-9.96106065,
31.14611081,
-28.66271428
],
[
22.02471489,
10.94141451,
17.70788075
],
[
5.58923556,
-17.31838813,
17.95084931
],
[
6.83621256,
-50.07322138,
27.2041614
],
[
13.4187312,
22.00952577,
1.2967069
],
[
-18.32835042,
-20.97399892,
12.92035466
],
[
-1.4219903,
5.14485676,
36.24421813
],
[
-4.14411558,
5.67454897,
-8.49320257
],
[
-9.49084436,
37.42295279,
22.71508463
],
[
0.16445582,
8.21940813,
-31.00645708
],
[
12.38214801,
-10.54232987,
-24.90609046
],
[
9.05578464,
0.46210757,
-4.25978602
],
[
-10.43269737,
9.63287691,
13.36889654
],
[
34.36878165,
2.94717624,
-16.0392908
],
[
3.65041941,
-2.34870316,
11.33771487
],
[
3.05245709,
-7.5118272,
-17.5110529
],
[
-28.43159764,
-3.00434328,
-30.82840046
],
[
-9.23724839,
13.53956499,
1.60989063
],
[
16.36266819,
-2.97606412,
32.01730102
]
] |
[] | null | null | null | null | null | null | 57.394492
| 31.482841
| null |
CO_3273571577543409961077532
|
3273571577543409961077532729367829862152534617444254490354721722205167040158401996486305042868220384083466889344323720482860035223907286795183435107820369
|
4319638258324737334184119958579400694911178097542891546114144557724027436775927591065924034064334971671932410519154082214471113615646371428412834193134460
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.72311698,
6.68061603,
1.26643599
],
[
3.81379901,
2.95703602,
1.23675502
],
[
0.06988003,
6.61231999,
1.18083601
],
[
0.01152299,
2.86039698,
1.237521
],
[
5.76701024,
2.81101421,
3.62992082
],
[
5.73886923,
-1.06325775,
3.63255882
],
[
1.84522022,
2.9055612,
3.60064383
],
[
1.86626724,
-0.9096368,
3.67544779
],
[
3.76969199,
4.86235098,
0.67956598
],
[
3.645439,
0.94780397,
0.82950799
],
[
0.09850502,
4.74166698,
0.73003002
],
[
0.06729801,
0.902267,
0.68941
],
[
5.84780825,
4.67359224,
4.05009481
],
[
5.68631621,
0.84418721,
3.9634868
],
[
1.77090125,
4.77200021,
4.13025579
],
[
1.85511621,
0.99104125,
4.16375779
],
[
3.71488425,
2.87116822,
3.19509482
],
[
3.79328123,
-1.12132479,
3.21818081
],
[
-0.03937777,
2.68775221,
3.23277081
],
[
0.03305421,
-0.91698078,
3.15362981
],
[
5.71913801,
6.67540601,
1.66253299
],
[
5.74084999,
2.993279,
1.71205298
],
[
1.90390899,
6.501412,
1.67207501
],
[
1.83855502,
2.9648,
1.486595
]
] |
[
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_5007"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7564575259358266340187627
|
7564575259358266340187627631640312421437408128032018433871599365936887054598438451308341322526024914227404278178425276038681415089456750034177225861756420
| 2025-04-16T15:42:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.914007
|
[
[
-14.95157851,
9.47394827,
57.28540959
],
[
-4.44566427,
-5.8142027,
15.25724809
],
[
8.78359921,
42.39337721,
-0.12149122
],
[
9.46121497,
-45.68926437,
-35.80078356
],
[
-4.41993183,
-28.87811036,
-11.01893403
],
[
-27.81746659,
24.3105769,
13.89653865
],
[
28.04677149,
-2.13296422,
-40.73168563
],
[
33.84221684,
6.04447987,
-35.02439374
],
[
-12.91111259,
-30.2359792,
14.34060996
],
[
-21.45876759,
53.25494943,
-5.61089637
],
[
15.47822032,
0.85493059,
2.52619297
],
[
19.53337046,
-31.31994884,
-4.63589472
],
[
22.1381812,
-22.13144366,
6.81299173
],
[
24.00981163,
0.57186605,
12.10750702
],
[
-21.318568,
-26.21544685,
-19.50064169
],
[
-22.12104728,
-1.17789519,
17.93000729
],
[
-31.13332173,
7.15265676,
-18.34824085
],
[
-8.21775014,
-10.63598275,
-17.20437596
],
[
-5.65044648,
16.44735193,
11.05207559
],
[
30.32117342,
-4.55022457,
19.68242736
],
[
-5.36208579,
-11.28497649,
-17.06256028
],
[
-27.85230151,
24.6408668,
8.85152672
],
[
-18.68747214,
-4.24975318,
16.6783219
],
[
34.73296877,
39.17118203,
8.63904798
]
] |
[] | null | null | null | null | null | null | 59.957681
| 36.44656
| null |
CO_1096854416210033272724943
|
10968544162100332727249434553966420076042222002390771055618902766905934250872763792872115923078944514452817098114700091689927318536369201658565423800590507
|
9665236935185202048545397424587684734172594260172533742949564033872104527479605830741125352866897493974579862034408562461629975575761460771409332411083975
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.86130998,
6.60092098,
1.08175398
],
[
3.79826502,
2.70059101,
1.21408703
],
[
-0.04793198,
6.68008198,
1.203999
],
[
-0.03494099,
2.95696998,
1.290022
],
[
5.63863924,
2.95525322,
3.66872581
],
[
5.69936424,
-0.87030978,
3.66170479
],
[
1.84912322,
2.76072422,
3.73783382
],
[
1.93497424,
-0.98726679,
3.64003583
],
[
3.95405602,
4.72518999,
0.74546602
],
[
4.05462102,
0.84242002,
0.74112999
],
[
-0.141766,
4.81420199,
0.81856799
],
[
-0.17569198,
1.05961701,
0.76843802
],
[
5.48526124,
4.85554724,
4.03397083
],
[
5.55447323,
1.05584922,
4.0686938
],
[
2.1173102,
4.76626425,
4.02638682
],
[
2.03426223,
0.91596222,
4.05038279
],
[
3.83758622,
2.83713525,
3.1900398
],
[
3.7828912,
-0.82442577,
3.1996078
],
[
0.04390123,
2.87726022,
3.27832583
],
[
-0.0066008,
-0.88915875,
3.1510868
],
[
5.716996,
6.70821902,
1.70134799
],
[
5.76231998,
2.70071298,
1.68580801
],
[
1.97280602,
6.65639802,
1.43304999
],
[
1.862476,
2.46001401,
1.56291998
]
] |
[
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_4966"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7568400657017508325255600
|
7568400657017508325255600475148145910877837207371462054780568809146422301180422159207364226137419773090688027051782682707308639187301197884003320728006478
| 2025-04-16T15:44:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,892.061468
|
[
[
-5.99617721,
10.42120247,
40.25280768
],
[
5.99617721,
-10.42120247,
-40.25280768
],
[
-5.97845553,
-10.41702552,
-40.25108656
],
[
5.97845553,
10.41702552,
40.25108656
],
[
-5.99545666,
10.41692075,
-40.25908344
],
[
5.99545666,
-10.41692075,
40.25908344
],
[
5.97691618,
10.41338763,
-40.24696594
],
[
-5.97691618,
-10.41338763,
40.24696594
],
[
121.03585564,
-1.8932281,
0.56294589
],
[
-121.03585564,
1.8932281,
-0.56294589
],
[
-121.03422568,
-1.8956627,
0.58852432
],
[
121.03422568,
1.8956627,
-0.58852432
],
[
-121.05480892,
1.89754492,
0.593184
],
[
121.05480892,
-1.89754492,
-0.593184
],
[
120.9665711,
1.89823037,
0.59810926
],
[
-120.9665711,
-1.89823037,
-0.59810926
],
[
-8.99768697,
6.03764437,
81.04069489
],
[
8.99768697,
-6.03764437,
-81.04069489
],
[
-8.94412299,
-6.03467098,
-81.07885994
],
[
8.94412299,
6.03467098,
81.07885994
],
[
-8.99171924,
6.04495553,
-81.0548625
],
[
8.99171924,
-6.04495553,
81.0548625
],
[
8.9556881,
6.03797336,
-81.09267054
],
[
-8.9556881,
-6.03797336,
81.09267054
]
] |
[] | null | null | null | null | null | null | 121.071133
| 81.610519
| null |
CO_9986688757667816404219846
|
9986688757667816404219846885427613778449688322360173145394061006690627198025537544183976464674400588021438933080662438753578443801494680500230786248730455
|
5711233404394686869637799988470174111181540686175686169182442882549739735013128943819431299456541805662377546303748376254394826601163385139151669100615135
|
[
[
8.11299205,
0,
0
],
[
0.00002522,
2.87822565,
0
],
[
0,
0,
12.90708607
]
] |
[
[
2.94058416,
1.70563376,
4.78843699
],
[
5.17243278,
1.17259162,
8.11864947
],
[
6.9969418,
1.17259254,
1.66505468
],
[
1.1160752,
1.70563294,
11.24203189
],
[
2.94057188,
0.26652099,
1.66510644
],
[
5.17244511,
2.6117045,
11.24198013
],
[
1.11606286,
0.26652001,
8.11859771
],
[
6.99695414,
2.61170548,
4.78848875
],
[
2.56782196,
1.01347209,
6.58638738
],
[
5.54519503,
1.86475334,
6.32069908
],
[
1.48873901,
1.01348378,
0.13288571
],
[
6.62427804,
1.86474165,
12.77420036
],
[
5.5451827,
0.42564046,
0.13284379
],
[
2.5678343,
2.45258492,
12.77424228
],
[
6.62426571,
0.42562883,
6.58642924
],
[
1.48875118,
2.4525966,
6.32065722
],
[
0.29477891,
1.75069999,
3.48652601
],
[
7.81823809,
1.12752538,
9.42056039
],
[
4.35128566,
1.1274987,
2.96705822
],
[
3.76173133,
1.75072673,
9.94002802
],
[
0.29476657,
0.31158717,
2.96701702
],
[
7.81825042,
2.56663826,
9.94006921
],
[
3.76171906,
0.31161385,
9.42060153
],
[
4.35129794,
2.56661152,
3.48648482
]
] |
[
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_4177"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7565466188114555921769151
|
7565466188114555921769151840295267900436473909316882869726087033122184359769990313755177683526680996304352272042217882178496058813122000197054341508777427
| 2025-04-16T16:07:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,036.374451
|
[
[
39.26266616,
21.91834259,
-24.67084585
],
[
-4.7770595,
-13.26539286,
16.71224008
],
[
-0.12721432,
-6.61270776,
-46.01938638
],
[
-2.05886626,
-16.25978739,
25.0119101
],
[
-23.60180655,
-5.69434144,
-27.1625541
],
[
4.15221723,
-21.50035366,
12.84930709
],
[
-3.92247885,
25.83809975,
-9.60168722
],
[
19.41191407,
-1.26510441,
-10.92297934
],
[
-8.91578097,
-8.19287104,
28.9845945
],
[
-26.36577697,
7.79733368,
15.22191655
],
[
15.79134093,
17.25916418,
-17.89697077
],
[
-13.74142313,
14.67720338,
-5.92502461
],
[
8.18313916,
6.07348667,
30.89450182
],
[
22.29994337,
3.42429116,
26.50507396
],
[
-14.57576341,
-12.63730427,
15.95875626
],
[
12.46758713,
12.43984676,
-17.63972249
],
[
-16.84195186,
1.36241641,
6.7814872
],
[
-22.01375142,
-10.1531099,
9.74652527
],
[
-1.66837987,
3.20546672,
-42.47223962
],
[
9.37218666,
2.39510973,
9.66833416
],
[
16.37093801,
-26.4030884,
-16.24051928
],
[
14.39138233,
-30.41368615,
5.50167667
],
[
5.86732586,
-1.26530033,
-9.01035033
],
[
-26.09310201,
-6.85112168,
20.3092634
],
[
9.19434692,
27.84034456,
19.62721926
],
[
12.06807582,
13.51859698,
16.28936779
],
[
-15.19037012,
15.85861781,
28.64424401
],
[
4.30465324,
-3.59542139,
-44.4161141
],
[
12.69931957,
-0.40659879,
-4.57556517
],
[
-7.46884191,
22.23337343,
7.24071254
],
[
21.71513422,
-17.8324855,
32.37605893
],
[
-8.51421955,
-1.5092066,
-34.62921312
],
[
-13.88612131,
-37.22634889,
39.44103054
],
[
9.4220703,
0.24378708,
-13.62269523
],
[
-12.68692914,
21.65333553,
-29.78757746
],
[
-2.46095938,
6.27535869,
-17.40344248
],
[
-12.60784251,
3.44324416,
-11.93091275
],
[
-13.51320967,
1.9017986,
-12.74320065
],
[
21.31892501,
9.50427726,
-9.289525
],
[
8.08247608,
18.89051262,
-4.95149918
],
[
2.34322497,
-6.59037565,
9.73805273
],
[
2.99380676,
-49.70891535,
21.32287093
],
[
-0.55182868,
26.59685878,
-15.44998307
],
[
-3.07662244,
27.31771179,
-2.78133536
],
[
-15.1912866,
-34.53447586,
14.66172745
],
[
-1.86108003,
0.24943317,
15.65645164
]
] |
[] | null | null | null | null | null | null | 55.984108
| 29.503791
| null |
CO_7673461143664973776623580
|
7673461143664973776623580371462412100994098923341895094335204235542736107591053454001477986678149105004620632007079099097828876588265557064690862360569645
|
7141149373443542439016928790815938898124740804593563097093716047452648208320163927553521168932894489302178737299849879592288111720665171588896564503171548
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.43671398,
6.91830101,
6.95612301
],
[
4.45813598,
6.958604,
2.27714999
],
[
4.49094401,
2.363711,
7.03129798
],
[
4.39399498,
2.47148298,
2.22671601
],
[
1.485505,
7.01683303,
7.04898298
],
[
1.50665299,
7.01153702,
2.24239299
],
[
1.49918402,
2.26088202,
6.99666502
],
[
1.40768298,
2.20727901,
2.51477798
],
[
2.97498502,
4.76503899,
4.68363999
],
[
2.99376102,
4.79162798,
9.06799998
],
[
2.93398802,
9.25916098,
4.74211
],
[
2.95340501,
9.277113,
0.01918299
],
[
0.02415202,
4.63636298,
4.52911299
],
[
0.01246101,
4.64057899,
9.16842798
],
[
5.89403701,
9.118587,
4.74923501
],
[
5.85232202,
9.26180702,
0.059149
],
[
4.551697,
5.637748,
5.46927702
],
[
4.46494898,
5.53583302,
0.83049602
],
[
4.45936801,
0.75545799,
5.788175
],
[
4.41689201,
0.94831299,
0.93125898
],
[
1.41065198,
5.683163,
5.56029598
],
[
1.541092,
5.69274698,
0.73069498
],
[
1.402733,
0.92696699,
5.545963
],
[
1.59362401,
0.96540198,
0.95571401
],
[
4.42622299,
8.27977999,
8.36562101
],
[
4.43023802,
8.35482098,
3.68814402
],
[
4.47751201,
3.66286602,
8.40241301
],
[
4.42964698,
3.681335,
3.86413002
],
[
1.41214701,
8.37174301,
8.44032702
],
[
1.462125,
8.37981402,
3.685784
],
[
1.45672898,
3.86517599,
8.20786703
],
[
1.55087998,
3.61987698,
3.91789898
],
[
3.01423002,
6.05342499,
7.700329
],
[
2.93037803,
6.06253599,
3.21574802
],
[
2.98577902,
1.38564999,
7.98032298
],
[
3.076675,
1.46019202,
3.30034198
],
[
5.92721701,
6.05768502,
7.91461499
],
[
0.08879499,
6.00184502,
3.16753098
],
[
5.89814099,
1.39921598,
7.97622101
],
[
2.90849797,
7.82922901,
6.04190602
],
[
3.01109401,
7.87414399,
1.370399
],
[
3.00280302,
3.44943,
6.133434
],
[
0.02571399,
7.806091,
6.08486701
],
[
5.91449998,
7.78345899,
1.36472299
],
[
0.04819699,
3.30617399,
6.10153202
],
[
0.10091098,
3.18870199,
1.45615201
]
] |
[
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_7371"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7565240275953513526021259
|
7565240275953513526021259423418344458997101792307789476259113138101531926645350267889395161831544410645036115983459312719618420964899523543978835798295563
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.224568
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-20.04316516,
-20.04316516
],
[
0,
20.04316516,
20.04316516
],
[
0,
20.04795056,
-20.04795056
],
[
0,
-20.04795056,
20.04795056
]
] |
[] | null | null | null | null | null | null | 28.352084
| 18.899133
| null |
CO_9005696996551057646704461
|
9005696996551057646704461826603710595896513450104776237239366736664440997150005161576080919883044570859274201206410818655490126071596403146368232942574456
|
236944541457208443073661327585641731141995250953694412810988942711761810989779510507546555075164618907111591502631469758640724426389567068928484659514400
|
[
[
3.278328,
0,
0
],
[
0,
5.13664849,
0
],
[
0,
-0.00006666,
5.13664849
]
] |
[
[
1.63916394,
2.56829086,
2.56832419
],
[
0,
0,
0
],
[
1.63916394,
1.00104413,
1.00105712
],
[
1.63916394,
4.13553759,
4.13559126
],
[
0,
1.5672197,
3.56938235
],
[
0,
3.56936201,
1.56726602
]
] |
[
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_1924"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7565974376004189328141681
|
7565974376004189328141681115123821918661760546819179541443926663356545361514399377452773685237517144566293780271538473470219741688801384730721770805077590
| 2025-04-16T15:18:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,942.30552
|
[
[
4.72527269,
-55.65035332,
24.1095234
],
[
-4.72527269,
55.65035332,
-24.1095234
],
[
-16.10011696,
-14.26556014,
1.78483399
],
[
16.10011696,
14.26556014,
-1.78483399
],
[
4.72527269,
-55.65035332,
-24.1095234
],
[
-4.72527269,
55.65035332,
24.1095234
],
[
16.10011696,
14.26556014,
1.78483399
],
[
-16.10011696,
-14.26556014,
-1.78483399
],
[
43.77886752,
51.57124057,
-18.04595038
],
[
-43.77886752,
-51.57124057,
18.04595038
],
[
-14.80633447,
-1.14888839,
25.18513914
],
[
14.80633447,
1.14888839,
-25.18513914
],
[
-43.77886752,
-51.57124057,
-18.04595038
],
[
43.77886752,
51.57124057,
18.04595038
],
[
14.80633447,
1.14888839,
25.18513914
],
[
-14.80633447,
-1.14888839,
-25.18513914
],
[
10.51065745,
37.00958871,
37.92254676
],
[
-10.51065745,
-37.00958871,
-37.92254676
],
[
23.1497457,
35.57243731,
12.98360862
],
[
-23.1497457,
-35.57243731,
-12.98360862
],
[
10.51065745,
37.00958871,
-37.92254676
],
[
-10.51065745,
-37.00958871,
37.92254676
],
[
-23.1497457,
-35.57243731,
12.98360862
],
[
23.1497457,
35.57243731,
-12.98360862
]
] |
[] | null | null | null | null | null | null | 70.01313
| 46.678752
| null |
CO_1320930550769071428003769
|
1320930550769071428003769095303775693244919823407080629596266959163021019275462189515483278093430323087090820011154346528995621310882083008466308803670331
|
975824983966290417026473685854956480075979970380161268925220326480049827668766178901719121543518492827455394664845156796741552942299686375606462913560930
|
[
[
5.84195869,
0,
0
],
[
1.53051873,
6.02629191,
0
],
[
0,
0,
10.5397574
]
] |
[
[
3.02441309,
3.57117518,
3.91017502
],
[
4.3480645,
2.45511712,
6.62958297
],
[
5.66184741,
2.45511921,
1.3596619
],
[
1.7106302,
3.57117333,
9.18009622
],
[
2.25915385,
0.55802927,
1.35970415
],
[
5.11332376,
5.46826327,
9.18005396
],
[
0.94537085,
0.55802696,
6.62954072
],
[
6.42710676,
5.46826552,
3.91021728
],
[
2.38793848,
2.12195996,
5.37835778
],
[
4.98453905,
3.90433235,
5.16140022
],
[
1.61092457,
2.12198428,
0.10851274
],
[
5.76155309,
3.90430814,
10.43124496
],
[
4.21927978,
0.89118627,
0.10847854
],
[
3.1531978,
5.13510603,
10.43127916
],
[
4.99629382,
0.89116199,
5.37839197
],
[
2.37618371,
5.13513038,
5.16136602
],
[
1.14320012,
3.66553249,
2.84705158
],
[
6.2292774,
2.36075982,
7.69270641
],
[
3.73279911,
2.36070363,
2.42286096
],
[
3.63967848,
3.66558874,
8.11689686
],
[
0.37794086,
0.6523864,
2.42282729
],
[
6.99453673,
5.37390596,
8.11693052
],
[
2.87441921,
0.65244259,
7.69274002
],
[
4.49805837,
5.37384971,
2.84701792
]
] |
[
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_3431"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7565125735744673195486324
|
7565125735744673195486324426495144175253435162787520626108702457013357459299083077245067005373657326806107504844286022054347205043855564033340303947321197
| 2025-04-16T20:36:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.374985
|
[
[
44.9879592,
1.47402881,
-23.56234025
],
[
-5.27541535,
32.51967953,
-33.58431114
],
[
12.60663214,
-8.35843219,
24.91776034
],
[
-14.16067113,
5.32789469,
-20.50877783
],
[
-0.32538532,
2.9893362,
7.20331022
],
[
-19.48722947,
-10.22231064,
-4.28411218
],
[
11.52224998,
-11.37346601,
-0.78597476
],
[
33.72260049,
-0.795105,
12.62012818
],
[
-2.37344212,
7.43608512,
-23.22257752
],
[
-23.79407976,
-20.71103462,
3.32527192
],
[
5.00729476,
-1.2705407,
16.79497848
],
[
39.83151665,
1.08551579,
-71.36863848
],
[
-5.85703424,
5.3837534,
50.97724513
],
[
-34.85688779,
47.43713687,
-3.20937073
],
[
34.14118399,
-10.36171266,
39.01510078
],
[
-60.8707282,
-0.41201385,
-22.95624118
],
[
-9.14943752,
-37.98744483,
12.71971396
],
[
-19.58508733,
29.23796679,
16.74697678
],
[
16.03246238,
-33.86825732,
20.67659181
],
[
-11.63397448,
-40.96145204,
21.58029391
],
[
-7.87022129,
50.89616472,
-22.90644843
],
[
17.3877007,
-7.46579152,
-0.18856511
]
] |
[] | null | null | null | null | null | null | 81.738673
| 39.310423
| null |
CO_1033694640307032896590509
|
10336946403070328965905094017954826408716027678181681456891572632197477451041367120865303215998267656232517978556033200385583588839459166305104080976394496
|
12827277309283313809756069617464294126091043751422264995637328899875154672743625486579226007791584632022901594378610680265676367598991751214073637734086559
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.40854898,
3.04329302,
3.63630402
],
[
4.47452502,
3.07984298,
5.87655898
],
[
3.97741602,
2.32027798,
1.52199399
],
[
1.66198699,
2.62246698,
8.42381701
],
[
1.356509,
0.35810499,
1.26288299
],
[
3.26350701,
5.27129599,
8.15568602
],
[
1.65294901,
0.27800898,
5.59790101
],
[
3.838364,
4.93068899,
3.36010303
],
[
3.16031401,
3.29783701,
4.45537002
],
[
0.47141501,
2.16444301,
0.37528198
],
[
0.17964398,
3.397834,
7.36410401
],
[
2.79685898,
1.22532098,
0.40489299
],
[
1.81364998,
4.46277199,
9.019083
],
[
3.33373598,
0.38473499,
4.814
],
[
0.310025,
4.65427701,
4.69924702
],
[
5.15685199,
3.56079202,
2.51742202
],
[
0.76878199,
2.05405399,
5.059454
],
[
2.30213498,
1.739428,
2.53754001
],
[
2.88860102,
4.40851598,
6.60005398
],
[
4.86240999,
0.80449198,
2.194488
],
[
1.73099398,
0.79442301,
7.41033902
],
[
2.22018199,
4.65775698,
2.45741803
]
] |
[
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_2463"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7567502041101738247098710
|
7567502041101738247098710148900935254938221423847332013604759760860871603869559564851239833690738400664529937385962609755505680445171885112534052414547392
| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,897.637694
|
[
[
-9.60562607,
-51.73303076,
11.32804585
],
[
9.60562607,
51.73303076,
-11.32804585
],
[
2.92428439,
-30.07712756,
3.09805929
],
[
-2.92428439,
30.07712756,
-3.09805929
],
[
-9.60562607,
-51.73303076,
-11.32804585
],
[
9.60562607,
51.73303076,
11.32804585
],
[
-2.92428439,
30.07712756,
3.09805929
],
[
2.92428439,
-30.07712756,
-3.09805929
],
[
47.76666403,
53.3313424,
-19.92129598
],
[
-47.76666403,
-53.3313424,
19.92129598
],
[
-7.58215448,
-18.97076743,
41.51747834
],
[
7.58215448,
18.97076743,
-41.51747834
],
[
-47.76666403,
-53.3313424,
-19.92129598
],
[
47.76666403,
53.3313424,
19.92129598
],
[
7.58215448,
18.97076743,
41.51747834
],
[
-7.58215448,
-18.97076743,
-41.51747834
],
[
16.46061694,
71.88183324,
68.66685152
],
[
-16.46061694,
-71.88183324,
-68.66685152
],
[
13.53554913,
56.8390087,
44.5778134
],
[
-13.53554913,
-56.8390087,
-44.5778134
],
[
16.46061694,
71.88183324,
-68.66685152
],
[
-16.46061694,
-71.88183324,
68.66685152
],
[
-13.53554913,
-56.8390087,
44.5778134
],
[
13.53554913,
56.8390087,
-44.5778134
]
] |
[] | null | null | null | null | null | null | 100.762525
| 63.173606
| null |
CO_9677437844719604558784472
|
9677437844719604558784472263723155504671502505722829972220151880401003073908732076568002943717923963361055905673603683205861534772610362474761658920881079
|
3154754439457870317220578266546602630273031118312643933117984143502197876479243471378889594774499621181701998362019096723882869045784597377999408181843712
|
[
[
6.83534387,
0,
0
],
[
2.79806007,
6.71525375,
0
],
[
0,
0,
12.49602034
]
] |
[
[
4.13561126,
3.97945328,
4.63593442
],
[
5.49779279,
2.73580066,
7.86008606
],
[
7.03497585,
2.73580294,
1.61202586
],
[
2.59842826,
3.97945127,
10.88399468
],
[
2.73658135,
0.62182638,
1.61207596
],
[
6.89682274,
6.09342776,
10.88394459
],
[
1.19939819,
0.62182391,
7.8600359
],
[
8.4340059,
6.09343024,
4.63598451
],
[
3.14867399,
2.36455507,
6.37662355
],
[
6.48472999,
4.35069888,
6.11939693
],
[
2.23953826,
2.36458221,
0.12865354
],
[
7.39386589,
4.35067185,
12.36736653
],
[
5.08570006,
0.99307184,
0.12861297
],
[
4.54770399,
5.7221821,
12.3674071
],
[
5.99483588,
0.99304476,
6.37666405
],
[
3.63856805,
5.72220927,
6.11935636
],
[
1.95028263,
4.0845982,
3.37548686
],
[
7.68312135,
2.63065576,
9.12053361
],
[
4.76212463,
2.63059326,
2.87256312
],
[
4.87127936,
4.08466069,
9.62345715
],
[
0.55125269,
0.72697109,
2.87252317
],
[
9.08215136,
5.98828285,
9.62349703
],
[
3.47224943,
0.72703365,
9.12057343
],
[
6.16115456,
5.9882203,
3.37544698
]
] |
[
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_3190"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7569413699901271313717026
|
7569413699901271313717026267730921610505601250653663665316377723954559874065587388286888266171133772193819280240417262485578347258061681223484817393178354
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.400784
|
[
[
-3.29846217,
36.73568923,
-48.48881122
],
[
3.29846217,
-36.73568923,
48.48881122
],
[
-3.17182147,
-36.71474245,
48.57858811
],
[
3.17182147,
36.71474245,
-48.57858811
],
[
-3.30560543,
36.69935741,
48.55400997
],
[
3.30560543,
-36.69935741,
-48.55400997
],
[
3.16585374,
36.698448,
48.50722571
],
[
-3.16585374,
-36.698448,
-48.50722571
],
[
-86.03079967,
-73.9811944,
-12.37380826
],
[
86.03079967,
73.9811944,
12.37380826
],
[
86.03180024,
-74.00510776,
-12.35052457
],
[
-86.03180024,
74.00510776,
12.35052457
],
[
86.05104005,
73.98672838,
-12.38864745
],
[
-86.05104005,
-73.98672838,
12.38864745
],
[
-86.01326003,
73.99867826,
-12.34456364
],
[
86.01326003,
-73.99867826,
12.34456364
],
[
-30.9588962,
18.26674058,
-21.03301987
],
[
30.9588962,
-18.26674058,
21.03301987
],
[
-30.94896133,
-18.28656135,
21.10035254
],
[
30.94896133,
18.28656135,
-21.10035254
],
[
-30.94007599,
18.26704153,
21.08473675
],
[
30.94007599,
-18.26704153,
-21.08473675
],
[
30.96435317,
18.27773887,
21.04641087
],
[
-30.96435317,
-18.27773887,
-21.04641087
]
] |
[] | null | null | null | null | null | null | 114.159082
| 72.249572
| null |
CO_5451889124090930172189869
|
5451889124090930172189869993851600166648682153060970357450156039648687619812633741970015867893360534084778791748545339687112878813861765139556096199880485
|
3488224196441913502268091087272963741169430725140783921876533738751300242897914439626342125646348940330606199428933756507789430330790099303977504494057144
|
[
[
4.58054097,
0,
0
],
[
0.00002511,
4.87508076,
0
],
[
0,
0,
8.19816113
]
] |
[
[
1.66024067,
2.88896835,
3.04145937
],
[
2.9203254,
1.98611246,
5.156702
],
[
3.95043096,
1.98611414,
1.05758856
],
[
0.63013511,
2.88896686,
7.1405729
],
[
1.66022821,
0.45142806,
1.05762143
],
[
2.92033786,
4.42365289,
7.14054002
],
[
0.63012265,
0.45142625,
5.15666912
],
[
3.95044342,
4.42365471,
3.04149224
],
[
1.44977898,
1.71659886,
4.18345896
],
[
3.1307871,
3.158482,
4.01470241
],
[
0.84053597,
1.71661849,
0.08440467
],
[
3.74003015,
3.15846237,
8.11375646
],
[
3.13077464,
0.72094157,
0.08437807
],
[
1.44979143,
4.15413924,
8.11378306
],
[
3.74001769,
0.72092194,
4.18348556
],
[
0.84054833,
4.15415892,
4.0146758
],
[
0.1664369,
2.96530049,
2.2145279
],
[
4.41412917,
1.90978033,
5.98363347
],
[
2.45671106,
1.90973489,
1.88457885
],
[
2.12385502,
2.96534592,
6.31358238
],
[
0.16642444,
0.52776006,
1.88455267
],
[
4.41414163,
4.34732076,
6.31360856
],
[
2.12384256,
0.52780549,
5.9836596
],
[
2.45672351,
4.34727532,
2.21450172
]
] |
[
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_4577"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305778293419545153688468
|
13057782934195451536884682401536451397581118402376393907823797196971945450995162358704000145147877274966389695642855077555634732830114585382869752616225444
| 2025-04-16T20:04:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.864194
|
[
[
-1.26191415,
-27.2598661,
7.17181957
],
[
20.92880952,
19.03415418,
43.35822711
],
[
1.17956732,
13.41691919,
-22.71327262
],
[
-12.3834634,
-15.58883923,
34.14902005
],
[
-28.78516415,
43.39114472,
-4.46647853
],
[
-14.1682691,
-37.064181,
14.32411252
],
[
37.65636444,
6.68807922,
-18.11915309
],
[
22.90912086,
4.19786134,
-6.92614347
],
[
-26.6010496,
10.31590066,
33.49365967
],
[
-21.39681515,
15.36556519,
14.15387781
],
[
14.89408248,
17.68907469,
-5.53781965
],
[
16.41162175,
22.06941422,
-11.28112145
],
[
9.17264421,
-29.54668677,
-6.4813867
],
[
9.01478606,
-33.3971104,
-21.60326277
],
[
-23.34809167,
-4.94390802,
-17.55456309
],
[
-21.44794426,
-2.2321304,
-14.06384894
],
[
11.46032557,
1.23178788,
-24.84384414
],
[
11.39928934,
21.98044197,
-37.41495618
],
[
-25.64845027,
-8.73137158,
-17.06881509
],
[
-3.80279963,
-7.75434813,
40.37145858
],
[
-3.805822,
-6.84898096,
29.46261882
],
[
27.53957929,
-5.35466253,
18.72730907
],
[
0.08359909,
3.34174841,
-27.13743745
]
] |
[] | null | null | null | null | null | null | 52.262095
| 34.751426
| null |
CO_3404857922044593889482787
|
3404857922044593889482787657676407879828246417018790035946196154292671113931942132786087919433514020184548726476925401123937719110479843573385005364790946
|
4013438216141379593185239649557060297738722083643716447874020670187808539950314364023809184274447956531482770023723801032912381444816085238287105927886974
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81024802,
6.674654,
1.25973502
],
[
3.67799599,
2.750249,
1.19852101
],
[
-0.00113302,
6.69044301,
1.17046499
],
[
-0.01759001,
2.93245499,
1.05839101
],
[
5.66093322,
2.90245821,
3.55991083
],
[
5.75811323,
-0.83506678,
3.59547181
],
[
1.89822023,
2.75167921,
3.77429784
],
[
1.88813724,
-1.06198476,
3.65697982
],
[
3.879438,
4.64474398,
0.791492
],
[
3.96209401,
0.88007199,
0.80370102
],
[
-0.07446699,
4.78554598,
0.79513099
],
[
-0.165291,
0.962808,
0.736605
],
[
5.83544725,
4.83148524,
4.04384782
],
[
5.81162522,
1.0854162,
4.01127182
],
[
1.93457323,
4.69094523,
4.16048679
],
[
2.01871622,
0.86563423,
4.13997482
],
[
3.77125221,
2.79308124,
3.2869158
],
[
3.79734123,
-1.1315548,
3.31544682
],
[
0.06005421,
-0.81842077,
3.32515383
],
[
5.715595,
6.701042,
1.537063
],
[
5.761467,
2.932767,
1.58797298
],
[
1.851516,
6.69720102,
1.58880299
],
[
1.77038202,
2.76804502,
1.78833901
]
] |
[
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_6152"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305788898898962355320391
|
13057888988989623553203918377546441915016795713818078842174026424013902782190799864123613197176851774145770519524866265314759814912774404380697087347248797
| 2025-04-16T17:54:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.334426
|
[
[
-24.23419808,
40.60912391,
2.33545204
],
[
-11.89786887,
49.42054758,
5.70081313
],
[
18.48241666,
32.35936556,
-20.62996129
],
[
4.36757848,
17.35096288,
-7.39978105
],
[
11.59042212,
-28.73979298,
-7.70772469
],
[
9.01554172,
-48.29522969,
-3.30670368
],
[
-22.5197681,
-22.81672051,
-14.07632346
],
[
-10.16298192,
-52.23999194,
1.95425698
],
[
41.09510294,
14.72442166,
1.79288666
],
[
4.62838764,
2.87292426,
-1.08431931
],
[
-5.35567724,
-3.53701596,
16.64695017
],
[
19.82658675,
20.54754453,
16.99725649
],
[
-2.46070741,
15.53334433,
-5.35319339
],
[
-3.14914649,
14.10968897,
8.79934808
],
[
-25.87558616,
-44.8690566,
-33.73622958
],
[
4.39272316,
7.18742856,
36.27427447
],
[
28.04253169,
-3.88637777,
23.49184534
],
[
-7.52593902,
16.53073415,
-5.25476218
],
[
-0.29492326,
10.81033127,
-25.60004258
],
[
18.1000741,
12.51868848,
-25.07512895
],
[
10.51061554,
17.52857894,
8.01251262
],
[
-12.46305344,
-44.094423,
4.52505866
],
[
-21.04119173,
-27.04644312,
37.22362041
],
[
-23.07091813,
3.42138063,
-14.53010543
]
] |
[] | null | null | null | null | null | null | 61.813521
| 34.405206
| null |
CO_1200575297709254955392147
|
12005752977092549553921473340599620228554602091889745698765301703632492477525306587511390474664363956377589959823163501284447564533199008586459774440182074
|
11486250434279012076667715866390982059337647133858076904789778009905044234315629921169016344856464362538918446580512484866713862838032045351108189363407959
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.469334,
6.822017,
2.21191201
],
[
4.41498501,
2.29647199,
2.293066
],
[
1.43576498,
7.00002397,
2.386798
],
[
1.45419702,
2.23651002,
2.361355
],
[
2.93343201,
4.69923501,
4.57738999
],
[
2.98782598,
0.10748299,
0.05332101
],
[
0.071608,
4.60412799,
0.00293699
],
[
5.92244002,
0.09153502,
4.60546702
],
[
4.316706,
5.50465299,
0.91176298
],
[
4.47750598,
0.91168599,
1.00371499
],
[
1.48582902,
5.58773499,
0.796825
],
[
1.43643101,
0.86957099,
1.00612402
],
[
4.45397998,
8.37553102,
3.84673998
],
[
4.50297401,
3.71482398,
3.73596202
],
[
1.584794,
8.59760898,
3.78916502
],
[
1.437675,
3.747133,
3.63728602
],
[
2.857188,
5.98836,
3.10884099
],
[
3.04902703,
1.41731998,
3.28118201
],
[
5.89223897,
6.08565802,
3.32724202
],
[
5.88839799,
1.46002501,
3.35744899
],
[
2.93225999,
7.78907298,
1.42848102
],
[
3.05264602,
3.35734501,
1.45420099
],
[
0.07410302,
7.85778198,
1.33035499
],
[
0.15601802,
3.21433099,
1.46063901
]
] |
[
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_321"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306308761984737992354718
|
13063087619847379923547188038167184116018085035176386911173600521606876571798260361116296278425108575206106933088568415594531618313084332798370141316039322
| 2025-04-16T17:55:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.589141
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-27.74814014,
25.19692113,
13.6035395
],
[
27.74814014,
-25.19692113,
-13.6035395
],
[
27.72982361,
-25.1823127,
13.60239907
],
[
-27.72982361,
25.1823127,
-13.60239907
]
] |
[] | null | null | null | null | null | null | 39.873555
| 26.574915
| null |
CO_7851572221308991650295137
|
7851572221308991650295137611181051329349032322186628350106184172852294715812433935231797170352612926688641532548023799766969169252928053477970040518602834
|
434845525391245251003203917705944773137047413755828372539256081939323741206111268418088152057128222251217061340399172334561519374560305289566727473310649
|
[
[
3.24160777,
0,
0
],
[
2.39017131,
4.48157046,
0
],
[
-0.00001537,
-0.00006924,
5.25596103
]
] |
[
[
2.81588159,
2.2407505,
2.62798063
],
[
0,
0,
0
],
[
2.08660994,
0.87337854,
1.02430945
],
[
3.54515327,
3.60812257,
4.23165186
],
[
0.72926513,
1.36734413,
3.6522911
],
[
1.66089045,
3.11415706,
1.60367015
]
] |
[
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_1168"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305815939121231096391999
|
13058159391212310963919991658895693380904414775291464377298928482303257034286734428348706532669939434008725857015929313734487107537552785123164403870785066
| 2025-04-16T17:45:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.84457
|
[
[
12.35200078,
29.57588241,
0.85371315
],
[
16.7955872,
-4.67717303,
1.77524906
],
[
-17.19122279,
-12.46036006,
-7.94143702
],
[
-12.86287986,
25.38629061,
-1.75816384
],
[
-21.71635138,
23.22334706,
7.87089994
],
[
-10.09046494,
-40.28170264,
-8.25231894
],
[
13.7495109,
6.66617378,
-28.88186036
],
[
31.64483021,
26.83709885,
6.45030205
],
[
-11.78964974,
3.5226595,
-30.47075523
],
[
-23.59129126,
-30.45362811,
21.66444567
],
[
13.0354093,
37.80190209,
-22.55465881
],
[
11.90804158,
-53.30887015,
-27.19941084
],
[
13.38907378,
27.21686667,
-0.77608206
],
[
22.54945355,
-16.96021091,
35.46479179
],
[
-35.4256893,
-8.73971133,
10.3032373
],
[
-24.65724506,
-35.81978582,
-0.87224656
],
[
-3.1917051,
4.81490265,
-13.23043902
],
[
18.13992518,
10.15075231,
53.72674017
],
[
5.09621831,
5.10066084,
-17.30175081
],
[
-27.40273105,
15.24072288,
18.46379945
],
[
9.33986362,
-13.26404236,
-7.46529464
],
[
19.91930193,
0.42823837,
10.13124637
]
] |
[] | null | null | null | null | null | null | 61.020038
| 34.498741
| null |
CO_2044453881382363116786440
|
2044453881382363116786440281170533328382996787170098643507331024842013338473665789381467498723625806173009554235287505888842333961399819534480662253792900
|
6822166927197654358050858252774643411706600079675418809767676151700109275845586314041397910482048934786418295121616608506196533439485455511507621625081194
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83413498,
6.631195,
1.12735599
],
[
3.75838098,
2.86256502,
1.25744199
],
[
0.015008,
6.62160699,
1.109742
],
[
-0.00650301,
2.81634599,
1.17745198
],
[
5.74794424,
2.7693632,
3.51115683
],
[
6.05434523,
-0.85762577,
3.73215083
],
[
1.91277922,
2.83488725,
3.65933583
],
[
1.43583722,
-0.98906578,
3.72850982
],
[
3.81422998,
4.81674601,
1.01099499
],
[
3.94385501,
1.06821799,
0.70864502
],
[
-0.06753799,
4.66394201,
0.842085
],
[
-0.09088201,
1.01449698,
0.84889699
],
[
5.70647723,
4.70437422,
4.0415858
],
[
5.51567824,
0.93522522,
3.78812482
],
[
2.1539372,
4.84429424,
4.0552808
],
[
2.0177882,
1.09572023,
4.0917818
],
[
3.78930922,
2.86995524,
3.24419379
],
[
-0.00360375,
2.74499025,
3.06708483
],
[
5.668572,
6.60333202,
1.88396499
],
[
5.72718901,
2.77826698,
1.56352398
],
[
1.84009001,
6.79626898,
1.87056501
],
[
1.884833,
2.85588902,
1.59326099
]
] |
[
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_5812"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306361488049277322906024
|
1306361488049277322906024695435285536003575889966029126137534876303508934804294980586147247815853174989289507361463256473009893965688805693419683364365826
| 2025-04-16T20:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.501888
|
[
[
-30.50537301,
7.03314545,
-13.91734583
],
[
-49.89691364,
-11.35188221,
-69.25845427
],
[
51.25104664,
9.77291541,
31.79652471
],
[
24.55674987,
-19.82981184,
13.34700498
],
[
16.87847988,
-15.40170136,
23.17715736
],
[
18.54166156,
21.46570785,
-5.50470584
],
[
24.80435689,
-38.89831822,
46.02252085
],
[
33.01275284,
40.21762309,
1.16975163
],
[
42.90613116,
-9.82233047,
-2.40722751
],
[
32.9808777,
-4.53197825,
-12.17284564
],
[
-25.67040469,
64.26448737,
-6.72524371
],
[
-33.03249661,
-42.46893044,
-43.11074581
],
[
-61.70946258,
-4.94879164,
-13.87939085
],
[
-2.86840472,
-0.29828169,
-31.18578011
],
[
12.285039,
-67.93147416,
-22.6928434
],
[
-6.00643373,
28.29064946,
32.9360102
],
[
81.96400062,
20.88849667,
4.0557379
],
[
67.9593895,
-20.22376822,
32.03284689
],
[
-25.60717876,
8.46814877,
72.09993686
],
[
-117.36204043,
13.41118222,
7.09929578
],
[
-15.51282395,
-19.77843783,
14.17823908
],
[
-49.82485163,
18.41328586,
-15.66685537
],
[
38.33385421,
-2.02952367,
-27.34275171
],
[
-27.47794169,
25.28958733,
-14.05082884
]
] |
[] | null | null | null | null | null | null | 118.338955
| 56.363682
| null |
CO_9068825476719715382610759
|
9068825476719715382610759701799102481074139166502437985673073485424534133186641233437917776433213930349040158323007870408778682950102852315204415205349157
|
11982189909478869586022385894200536100324393831309934206187344726825314212762420221063433315336111145622822027122844941931458262190794745745342790726305527
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.656642,
6.72703101,
1.33084501
],
[
3.846306,
2.942783,
1.39627302
],
[
-0.01348402,
6.555557,
1.09959302
],
[
0.05691,
2.76943898,
1.07959901
],
[
5.72267921,
2.75103223,
3.55609081
],
[
5.77519724,
-1.08324478,
3.59506381
],
[
1.73110024,
3.10545822,
3.58006481
],
[
1.79591424,
-0.83380978,
3.75495879
],
[
3.39618402,
4.81581302,
0.80394201
],
[
3.532281,
1.07473799,
0.97554302
],
[
0.263656,
4.556894,
0.68960501
],
[
0.30876598,
0.93723699,
0.762331
],
[
-1.38086179,
4.65042825,
4.06243279
],
[
5.74174022,
0.84339725,
3.9823208
],
[
1.84430924,
4.93997822,
4.2429098
],
[
1.95129322,
0.9653362,
4.01226684
],
[
3.68609621,
2.87287821,
3.33123281
],
[
3.71664022,
-0.96427478,
3.1957138
],
[
0.0521692,
2.65095222,
2.95519982
],
[
0.15133824,
-1.19984877,
3.09237283
],
[
5.79208699,
6.786578,
1.57193198
],
[
5.79654198,
2.68818699,
1.65279899
],
[
1.80033599,
6.73464698,
1.72328699
],
[
1.977902,
2.79754199,
1.71749398
]
] |
[
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_5122"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306696521824124666797973
|
13066965218241246667979736067777052518977029874451553194470426712405818742963450701303903443860096516752763303371245161625122481143233630621855450095768639
| 2025-04-16T19:57:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.819396
|
[
[
0.00251161,
-0.00251161,
0
],
[
-0.00251161,
0.00251161,
0
],
[
-0.01131994,
-0.04297848,
-23.5509082
],
[
0.01131994,
0.04297848,
23.5509082
],
[
-0.04297848,
-0.01131994,
-23.5509082
],
[
0.04297848,
0.01131994,
23.5509082
]
] |
[] | null | null | null | null | null | null | 23.55095
| 15.701817
| null |
CO_7486242668765166806510384
|
7486242668765166806510384830106756391506926841966053312180893299599793581380075844334613177515459575280342337625546932595163458504523499396671773697544566
|
12845731324907681640358157810932474264862749200454019659041981672174015643683379893331476553569051648798875887550092922793481398481567101639758506283562918
|
[
[
4.08966164,
0,
0
],
[
0.20434661,
4.08455319,
0
],
[
-2.14704043,
-2.04231113,
5.22095068
]
] |
[
[
0.15309475,
3.06356999,
1.30523753
],
[
1.99387255,
-1.02132843,
3.91571287
],
[
0.05112967,
1.02113162,
0.85045018
],
[
2.09583745,
1.02110984,
4.37050028
],
[
-0.05110951,
-1.02111243,
3.46092552
],
[
2.19807663,
3.06335383,
1.76002499
]
] |
[
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_6438"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306623199629190263889146
|
13066231996291902638891465508353875238850433083428707868191392751876997377539910673833299838811525554479596302881090952251404492486684469142031492469043925
| 2025-04-16T17:56:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.049514
|
[
[
63.12626149,
2.72649816,
-48.39115636
],
[
-32.73307449,
-3.30056099,
38.27751984
],
[
-59.69445618,
-22.73328224,
24.73177704
],
[
45.44488272,
24.25357068,
-2.8618212
],
[
-34.17485753,
-14.56433844,
68.77029915
],
[
48.96321153,
13.42649733,
-46.36877622
],
[
35.09675698,
-11.35552037,
-8.51265952
],
[
-63.97951286,
-5.48424179,
21.28839982
],
[
-22.27960503,
-2.17161201,
-8.37022806
],
[
-7.89161624,
14.42117961,
-9.50119884
],
[
7.85203075,
67.95158174,
-13.61879148
],
[
7.53405454,
-46.53590447,
-22.97044389
],
[
18.55908229,
11.45373497,
13.44980905
],
[
-10.34493548,
-49.78071858,
11.77418088
],
[
-5.04412347,
-19.97096982,
5.31625992
],
[
9.82327498,
-17.70881138,
22.24547706
],
[
2.16768704,
0.0215906,
-21.0790278
],
[
6.14882302,
19.28083791,
7.68146026
],
[
-10.36832421,
2.98699929,
2.09344894
],
[
3.1641465,
10.49576928,
15.1424174
],
[
-12.0650393,
2.21804661,
-58.67846302
],
[
6.14021769,
-2.34623346,
19.53556016
],
[
4.55512207,
26.71588029,
-9.95405045
]
] |
[] | null | null | null | null | null | null | 79.586825
| 42.555276
| null |
CO_1008614897990033448279078
|
1008614897990033448279078104904827867175156082853866141303157139441882508581910536497610990947050318198142798167944132224451907040893986810990223221882825
|
11814850151560211726370193328132244162098058114430849374042155383095828421133451034453021106493704695501066238201168299781098975819160871263211359352929835
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.73680298,
6.66099202,
1.293311
],
[
3.74645999,
2.84158198,
1.062156
],
[
0.06989902,
6.63451299,
1.232088
],
[
0.06437103,
2.80285001,
1.05067497
],
[
5.56115224,
2.87506323,
3.58817181
],
[
5.6461362,
-1.05446378,
3.6835468
],
[
1.87880223,
2.98121921,
3.70399982
],
[
1.9872452,
-0.90111176,
3.65273482
],
[
3.90816899,
4.757935,
0.868511
],
[
4.11689597,
0.96487502,
0.792572
],
[
0.15212698,
4.62903202,
0.90636098
],
[
-0.244579,
0.994401,
0.773504
],
[
5.66361922,
4.72301523,
4.06405683
],
[
5.88755824,
1.0571122,
3.94282682
],
[
1.7441562,
4.82581923,
4.0113258
],
[
1.58815824,
1.04883021,
4.01606781
],
[
3.74430021,
2.88545924,
3.39404879
],
[
3.76975522,
-1.13293976,
3.20023683
],
[
0.05248221,
-0.99991375,
3.18100881
],
[
5.70879402,
6.51212901,
1.630891
],
[
6.01072102,
2.92433498,
1.92384898
],
[
1.91017302,
6.87966002,
1.50460798
],
[
1.86971102,
2.51208003,
1.72354501
]
] |
[
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_6038"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305680510972653250324400
|
13056805109726532503244006160429484770794870441964321039520476462062778197842819013076102132119234281261252212860061654192322779655091387580529536499484576
| 2025-04-16T16:00:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.077093
|
[
[
0.00202181,
-0.00202181,
0
],
[
-0.00202181,
0.00202181,
0
],
[
-0.00990685,
-0.00936099,
-13.36079462
],
[
0.00990685,
0.00936099,
13.36079462
],
[
-0.00936099,
-0.00990685,
-13.36079462
],
[
0.00936099,
0.00990685,
13.36079462
]
] |
[] | null | null | null | null | null | null | 13.360802
| 8.908154
| null |
CO_7228333119352447675215679
|
7228333119352447675215679219586825380596130393372525054907330064417988351728769700351089033788166676193241920233794338515393597796439516684473725335099621
|
4424348337000992063372169137199680038188475910484817967828464865734738711965349123712750625486016179981490754529737644226954414627282645494616952700189985
|
[
[
3.84122629,
0,
0
],
[
0.76063088,
3.76516402,
0
],
[
-2.30096358,
-1.88261064,
4.92720308
]
] |
[
[
0.57034075,
2.824017,
1.2318009
],
[
1.73055284,
-0.94146362,
3.69540234
],
[
0.19019797,
0.9412855,
0.80260118
],
[
2.11069551,
0.94126778,
4.12460212
],
[
-0.19017276,
-0.94126487,
3.26620261
],
[
2.49106612,
2.82381806,
1.66100063
]
] |
[
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_6389"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306249624917926944150000
|
13062496249179269441500008253654712254340573645619538377406312605003535785835689747544378777086723239236592685111351595346101315832031938633322913032598545
| 2025-04-16T17:29:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.678261
|
[
[
-1.10898126,
44.75642268,
-39.26900478
],
[
1.10898126,
-44.75642268,
39.26900478
],
[
-1.07392973,
-44.75716447,
39.30351753
],
[
1.07392973,
44.75716447,
-39.30351753
],
[
-1.10898126,
44.75642268,
39.26900478
],
[
1.10898126,
-44.75642268,
-39.26900478
],
[
1.07392973,
44.75716447,
39.30351753
],
[
-1.07392973,
-44.75716447,
-39.30351753
],
[
56.56825079,
-29.86361342,
48.58475884
],
[
-56.56825079,
29.86361342,
-48.58475884
],
[
-56.5469821,
-29.87803301,
48.58659887
],
[
56.5469821,
29.87803301,
-48.58659887
],
[
-56.56825079,
29.86361342,
48.58475884
],
[
56.56825079,
-29.86361342,
-48.58475884
],
[
56.5469821,
29.87803301,
48.58659887
],
[
-56.5469821,
-29.87803301,
-48.58659887
],
[
11.96907073,
2.62480649,
46.08797839
],
[
-11.96907073,
-2.62480649,
-46.08797839
],
[
11.98346202,
-2.61706131,
-46.09913751
],
[
-11.98346202,
2.61706131,
46.09913751
],
[
11.96907073,
2.62480649,
-46.08797839
],
[
-11.96907073,
-2.62480649,
46.08797839
],
[
-11.98346202,
2.61706131,
-46.09913751
],
[
11.98346202,
-2.61706131,
46.09913751
]
] |
[] | null | null | null | null | null | null | 80.326093
| 62.527036
| null |
CO_9680685031048745617969150
|
9680685031048745617969150667727848902466208170168203758564653362843434209347127607034513929185938840761071054799407163740436440476062621176077660332596632
|
1568282776718252428600462030208986331877379110684282082557573213006280271114553535540395228752219041557401194082479914124232204220989235437839663501107017
|
[
[
6.40499399,
0,
0
],
[
0.00002417,
4.09011013,
0
],
[
0,
0,
9.78221281
]
] |
[
[
2.3215164,
2.42379546,
3.6291312
],
[
4.08350134,
1.66631462,
6.15308172
],
[
5.52390319,
1.666316,
1.26193618
],
[
0.8811146,
2.42379424,
8.52027679
],
[
2.32150452,
0.37874045,
1.26197542
],
[
4.08351321,
3.71136974,
8.52023761
],
[
0.88110267,
0.37873896,
6.15304248
],
[
5.52391507,
3.71137122,
3.62917039
],
[
2.02722943,
1.44019727,
4.99178834
],
[
4.37778836,
2.64991276,
4.79042458
],
[
1.17532181,
1.44021378,
0.10071337
],
[
5.22969603,
2.6498963,
9.68149923
],
[
4.37777648,
0.60485764,
0.10068162
],
[
2.0272413,
3.48525239,
9.68153098
],
[
5.2296841,
0.60484118,
4.99182004
],
[
1.17533358,
3.4852689,
4.79039283
],
[
0.23272286,
2.48783684,
2.64241973
],
[
6.17229493,
1.60227319,
7.13979314
],
[
3.43522722,
1.60223516,
2.2487178
],
[
2.96979051,
2.48787492,
7.53349491
],
[
0.23271093,
0.44278172,
2.24868658
],
[
6.1723068,
3.6473283,
7.53352613
],
[
2.96977864,
0.4428198,
7.13982431
],
[
3.4352391,
3.64729023,
2.6423885
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3885"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7588824482959838423979826
|
7588824482959838423979826453191782966352511824731390534441603023613381304548963976224943710003757967395832787606315944235155561394302275386062671192872346
| 2025-04-16T18:29:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,978.126546
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-268.23186623,
112.29711004,
151.46236597
],
[
268.23186623,
-112.29711004,
-151.46236597
],
[
268.150422,
-112.22830796,
151.35500726
],
[
-268.150422,
112.22830796,
-151.35500726
]
] |
[] | null | null | null | null | null | null | 327.871657
| 218.53451
| null |
CO_3413881802470416643956245
|
3413881802470416643956245884418323795615806052408673300615354597813939297222529210441586633848486298975573592434225576133788143523270508463266961073282249
|
5191532760878315559410381445690506771703780063882400142268295915847453152655373271156929784320536892427072174893261014599486161115786499849323872384894105
|
[
[
2.75326614,
0,
0
],
[
1.65921363,
3.98211242,
0
],
[
-0.00001058,
-0.00005732,
4.40643852
]
] |
[
[
2.20623452,
1.99102742,
2.20321921
],
[
0,
0,
0
],
[
1.69998723,
0.77604379,
0.85874995
],
[
2.7124818,
3.20601105,
3.54768843
],
[
0.50624275,
1.21496049,
3.06197012
],
[
1.15296028,
2.76709452,
1.3444683
]
] |
[
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_1094"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7591248887833864275836300
|
7591248887833864275836300524847742805793744667767768079469689582832541006771488963425453112484692721549109866616340234313895838003830037100881587511334560
| 2025-04-16T21:12:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.19962
|
[
[
0.01756767,
-0.01756767,
0
],
[
-0.01756767,
0.01756767,
0
],
[
-0.01299208,
-0.01601472,
-63.25858311
],
[
0.01299208,
0.01601472,
63.25858311
],
[
-0.01601472,
-0.01299208,
-63.25858311
],
[
0.01601472,
0.01299208,
63.25858311
]
] |
[] | null | null | null | null | null | null | 63.258586
| 42.180672
| null |
CO_1203451355724578739542929
|
1203451355724578739542929429382862859659081524848938736854319459662109537374336277266900164561781288497588784746505873453661222086621856655587778527924481
|
5074088193800522281633215678918422331233761602044022741740617466370194663801031555543312831411046381794584104783045882141632763473924282540502853720097743
|
[
[
4.11620306,
0,
0
],
[
1.9370296,
3.63194768,
0
],
[
-3.02665501,
-1.81599705,
5.43610258
]
] |
[
[
1.45267508,
2.72410064,
1.35902528
],
[
1.57390243,
-0.90815013,
4.07707663
],
[
0.48430005,
0.9079823,
0.88549658
],
[
2.54227728,
0.90796819,
4.55060539
],
[
-0.48426093,
-0.90795878,
3.60354786
],
[
3.51083819,
2.72390917,
1.83255405
]
] |
[
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_6734"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7591171757370022728289212
|
759117175737002272828921226945446885777294749818873982792705673429031863541113462797642761865641601733938851641347240487071324578729848428575155638568764
| 2025-04-16T20:03:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.942637
|
[
[
-14.04463008,
11.94636745,
18.99432406
],
[
7.5468439,
-1.56151096,
-1.78086004
],
[
16.45178766,
9.34741968,
-17.25245467
],
[
-1.67977002,
-19.32639794,
5.87390231
],
[
12.16611518,
3.62161561,
-4.84168464
],
[
-10.61178938,
-5.5833726,
11.18515968
],
[
-10.12873476,
-8.23484896,
-13.04041865
],
[
6.18202771,
7.80872355,
-38.5560017
],
[
10.61102692,
-7.67740957,
23.94775416
],
[
3.92235993,
2.0537448,
43.16288256
],
[
-0.95948381,
-14.58529937,
-6.84059931
],
[
6.88865707,
-7.36739515,
-20.06453889
],
[
2.93976032,
19.87034864,
22.30763249
],
[
-5.63184342,
13.36572015,
20.24446357
],
[
-0.07390231,
5.31920528,
-3.5554163
],
[
10.7268862,
6.4283196,
-24.53159812
],
[
-12.53956533,
-17.14168881,
3.22775012
],
[
-18.09880768,
1.17131166,
-15.57418182
],
[
39.9748646,
11.562325,
-13.3826372
],
[
7.81792372,
-0.72449798,
17.43648609
],
[
-33.06093659,
-1.46147756,
2.17104547
],
[
-27.75915912,
0.39378141,
-3.45556466
],
[
35.55783623,
-0.70821061,
3.68554795
],
[
-26.19747318,
-8.51677334,
-9.36097149
]
] |
[] | null | null | null | null | null | null | 43.71238
| 25.035954
| null |
CO_1443840562396616764658900
|
1443840562396616764658900014010117305258850729246933761179203354548759997518539819765237774384621220352518090730843055452970036903911653244558825683042543
|
2083066237209065064823931371138770675078831759924004036960249201538707286178633587356678975472383443672263524192382333490739476151051400268556006531368337
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81025898,
6.58869598,
1.20316798
],
[
3.78953899,
2.84884202,
1.21904399
],
[
-0.00850801,
6.67685601,
1.22619598
],
[
-0.02491202,
2.89486499,
1.204319
],
[
5.70094621,
2.86307425,
3.66233182
],
[
5.73286825,
-0.9459798,
3.62712983
],
[
1.91454921,
2.85304221,
3.64122479
],
[
1.89633022,
-0.98271078,
3.69420083
],
[
3.711703,
4.76780601,
0.731107
],
[
3.75187702,
0.913829,
0.69615601
],
[
0.01912499,
4.773665,
0.78961601
],
[
-0.02297899,
0.97357099,
0.82735498
],
[
5.7278172,
4.72032822,
3.95431283
],
[
5.72283621,
0.9070442,
3.99136783
],
[
1.86914623,
4.71706923,
4.05045581
],
[
1.84732222,
0.93763425,
4.14513584
],
[
3.8337572,
2.94250021,
3.22049982
],
[
3.82556024,
-0.99080576,
3.23913083
],
[
-0.05937178,
2.73045423,
3.22625881
],
[
-0.0075358,
-0.97203579,
3.16121483
],
[
5.73012701,
6.65198198,
1.58972302
],
[
5.75177099,
2.89120102,
1.59190201
],
[
1.85139302,
6.67491901,
1.61571203
],
[
1.96645801,
2.92288498,
1.686751
]
] |
[
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_4870"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7591194470754573797646773
|
7591194470754573797646773569720699076492126200036827573130809734766764284767785791009714908417506625483571428617850260751922471900400414126061659856007724
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.595007
|
[
[
-54.47990208,
18.75836597,
12.73880683
],
[
-8.43491605,
-23.73507976,
1.25407128
],
[
48.24603858,
31.07050152,
3.09786337
],
[
-25.06282233,
-54.20672344,
-10.70486157
],
[
-4.5126334,
-1.64885326,
-15.8421552
],
[
-25.38991489,
4.21904622,
-16.72721206
],
[
3.71917932,
19.53197125,
-0.71063841
],
[
17.78785583,
-43.67951249,
-33.52984482
],
[
9.24328633,
11.52163418,
44.29067015
],
[
17.5286418,
49.35103909,
4.69167643
],
[
-3.69598651,
47.24459781,
45.6508057
],
[
14.97065042,
27.24122794,
32.51113706
],
[
-3.85945592,
-33.98140199,
-5.98161096
],
[
7.29218451,
11.18984739,
35.63539738
],
[
-4.52269399,
-68.60769751,
-14.12161763
],
[
6.92212762,
-23.37155741,
-38.69436099
],
[
-38.42818574,
25.64085231,
51.15873691
],
[
7.5054396,
-18.82612531,
-1.8899679
],
[
62.26371878,
38.21383213,
-49.53592413
],
[
31.16138402,
-5.65773669,
-15.76018634
],
[
4.10471214,
-19.93984326,
-20.48923706
],
[
38.84208861,
24.88848769,
-47.20527137
],
[
-43.80780438,
-33.48467637,
22.84702148
],
[
-57.39298518,
18.26779719,
17.31668796
]
] |
[] | null | null | null | null | null | null | 88.265936
| 48.179299
| null |
CO_8988515636457713356358385
|
8988515636457713356358385247582651443726629683753105353107631935920302801775715745804600023506542074455633046495238371098341163973078044471120967214641128
|
12378709278364964261218906673603139103193832300380782419630007396644813676767950591239409004683107509514766048493067630088103950450174421594886618757543478
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.94542598,
6.77083699,
1.13048998
],
[
3.90281298,
2.97192098,
1.21656903
],
[
-0.04528101,
6.56922099,
1.19262201
],
[
0.09360701,
2.78333702,
1.30654498
],
[
5.65758924,
2.65383724,
3.6943618
],
[
5.72153423,
-1.0381648,
3.7140908
],
[
1.92725524,
2.91133124,
3.61337583
],
[
1.88263824,
-0.71098678,
3.63470982
],
[
3.765977,
4.85743101,
0.62967002
],
[
3.75262798,
0.96252098,
0.710092
],
[
-0.05845498,
4.50892101,
0.75369398
],
[
-0.28266299,
0.83526798,
0.726055
],
[
5.61170222,
4.67579023,
4.10946781
],
[
5.6104052,
0.81895424,
3.98739683
],
[
2.0438442,
4.97027721,
3.96603183
],
[
1.81818122,
1.0953542,
4.19102783
],
[
3.77583822,
2.58767924,
3.08873379
],
[
3.70850825,
-0.67528177,
3.12420179
],
[
-0.11315879,
2.55787121,
3.36976279
],
[
-0.08316777,
-0.93604978,
3.28897181
],
[
5.692224,
6.63558399,
1.71082502
],
[
5.63024602,
2.68906399,
1.77625398
],
[
1.86614601,
6.92642098,
1.46554798
],
[
1.95945398,
2.70922803,
1.54371598
]
] |
[
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_5105"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7587295507685753015684073
|
7587295507685753015684073348186282720976033531067836524674265288737169051934490259598731465500538637308828627311644613712036935152146710991844246254537109
| 2025-04-16T20:40:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.470893
|
[
[
-20.25709183,
-9.37099018,
52.21824732
],
[
11.39665174,
17.97393735,
-81.93451817
],
[
5.85347309,
19.16339738,
-17.23120693
],
[
-37.47171042,
28.89348125,
36.3148461
],
[
-43.29958385,
4.18647147,
-27.43934288
],
[
-0.3403924,
-10.7559768,
25.66398906
],
[
-15.37720703,
-9.7574256,
-84.7829832
],
[
12.51570094,
-20.60014985,
86.72137241
],
[
9.97309434,
11.50379358,
-13.71481611
],
[
9.29189675,
-1.8885755,
9.83565153
],
[
5.53844224,
9.99486699,
-9.2714044
],
[
49.17431175,
-4.60134687,
-51.78931615
],
[
10.77131287,
-16.0707673,
13.62036566
],
[
-39.83566557,
17.34079725,
-21.53687461
],
[
23.50180117,
-9.48307143,
4.73112858
],
[
21.51357676,
-6.79156194,
12.41289687
],
[
7.40690336,
-1.58378049,
5.81462938
],
[
-3.70074415,
9.52709945,
24.73172099
],
[
13.90686537,
-21.65723247,
5.64554898
],
[
2.65892739,
8.1198014,
-7.83565956
],
[
-14.03495426,
-24.59350865,
28.05772761
],
[
-16.70918968,
-0.58087738,
12.72901916
],
[
7.52358823,
11.03161127,
-2.96102901
]
] |
[] | null | null | null | null | null | null | 90.008918
| 38.105352
| null |
CO_5718095727213374434513897
|
5718095727213374434513897391029913658928864324765599823401181163012965567852468371051518261322762914861104415994209632633836083333027194789446742224946214
|
2466490210316231473357574073797179031321249159576740579246542821359073842291187814919754096053330895357212453750005435080331220513063380706456500861287212
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.91888201,
3.18081402,
3.46689502
],
[
3.40857,
2.28099001,
5.92974499
],
[
4.32456402,
2.10815998,
1.46379497
],
[
0.76086698,
3.49453998,
7.773359
],
[
2.03969699,
0.132392,
1.452061
],
[
3.19435101,
5.15884201,
7.992678
],
[
0.81201799,
0.55720999,
5.94027202
],
[
4.56837201,
4.97636503,
3.25463699
],
[
1.76710498,
1.82736499,
4.819128
],
[
3.52631802,
3.53217501,
4.46369901
],
[
4.74402499,
2.88956798,
9.15622399
],
[
3.37487601,
0.66773702,
0.35004398
],
[
1.512466,
4.81636903,
9.02278798
],
[
4.47040299,
0.74042301,
4.80898002
],
[
0.95919801,
4.64171201,
4.38121699
],
[
0.20702398,
3.40980198,
2.37846102
],
[
5.11570502,
2.12810002,
6.73766398
],
[
2.56656898,
1.85202698,
2.14502998
],
[
2.48993401,
3.61422198,
7.00433402
],
[
0.23562998,
0.64728601,
2.03616002
],
[
4.92209599,
4.928035,
7.04901002
],
[
2.52539402,
0.91008501,
6.933006
],
[
2.96925202,
4.32866699,
2.25980202
]
] |
[
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_2683"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7589552151739611833241728
|
7589552151739611833241728680722404928081842059237779212128296866011072284370319173327939017566657246341178571537255400274107759493883055962301783997860216
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.9169
|
[
[
-0.13173386,
-18.10982013,
54.62673418
],
[
-9.52616175,
20.07327728,
-63.48130422
],
[
22.19411693,
-51.53124255,
-38.73927066
],
[
-21.57283581,
1.2231616,
33.53961861
],
[
-16.90042722,
70.13459069,
-35.910766
],
[
2.37944496,
-12.00941841,
45.05189888
],
[
-20.36601765,
-77.11333269,
-108.45158364
],
[
75.15433194,
52.5417156,
92.55415749
],
[
-3.17746756,
12.96543196,
-36.94357824
],
[
-6.32135273,
-35.34885578,
17.2116101
],
[
11.21441845,
16.44852719,
-23.74637194
],
[
20.26959437,
6.1907242,
-8.30446956
],
[
-39.51750732,
-29.94359558,
53.23275718
],
[
-33.67093967,
39.75525674,
12.82163638
],
[
25.43961676,
-29.1568023,
1.1579906
],
[
41.45579884,
20.51664872,
2.91264254
],
[
-12.37284988,
40.2545288,
56.41125306
],
[
36.3421247,
31.94079621,
-1.24092519
],
[
-14.45753239,
-1.77306616,
20.72428575
],
[
-30.33558594,
-46.81283311,
-16.84064354
],
[
29.06424086,
4.18944486,
6.74014603
],
[
16.80331822,
24.14106983,
1.37000757
],
[
-71.96657984,
-38.57620017,
-64.69580416
]
] |
[] | null | null | null | null | null | null | 134.621643
| 58.06635
| null |
CO_9526658308189177002780663
|
9526658308189177002780663316929436607538263187712657902588814103565170825915066592375974199478301899776331278352724921292724430030574135970377635144620028
|
7184316672572858876220046373390942162088104429889961123185205134999160285220321403263385581127925863885806549390048080663987856600897410997101853187584667
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.92218302,
3.22425,
3.39623101
],
[
3.41748298,
2.23847602,
5.85148402
],
[
4.19669998,
2.268762,
1.583987
],
[
0.77186699,
3.43838898,
7.75675702
],
[
1.89682998,
5.464933,
1.43387201
],
[
3.26669599,
5.165857,
7.93494598
],
[
0.84602102,
0.67370598,
5.94662099
],
[
4.53490901,
4.91119902,
3.38579998
],
[
1.85310099,
1.85910102,
4.85454202
],
[
3.653313,
3.562444,
4.46492199
],
[
4.77263798,
2.84634902,
9.17365202
],
[
3.36232398,
0.588222,
0.32915502
],
[
1.71975801,
4.66615402,
8.89282898
],
[
4.38676103,
0.61382598,
4.78501601
],
[
1.07985201,
4.77377999,
4.35579802
],
[
0.243508,
3.48282002,
2.36259602
],
[
0.03499301,
2.19481599,
6.446136
],
[
2.41641499,
1.720808,
2.23418302
],
[
2.59403302,
3.542743,
6.93642899
],
[
0.20904697,
0.92383701,
2.17017702
],
[
4.91703002,
4.85207002,
7.09231598
],
[
2.37346199,
0.89418303,
7.02348002
],
[
3.11623899,
4.45053202,
2.37568702
]
] |
[
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_2846"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7589143648363198504818413
|
7589143648363198504818413839251438660034973561544012401661221574788705532512155121715064767666133580509047704084174477186281162042902040513057272014599541
| 2025-04-16T18:03:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.73486
|
[
[
8.17938209,
-15.59969739,
99.17495302
],
[
-3.76760796,
16.78323867,
-77.74111351
],
[
-5.68174121,
-51.63746083,
-33.55296063
],
[
23.20216218,
8.39694011,
62.23724455
],
[
-13.07979406,
-18.0250036,
-71.67648415
],
[
-40.91433171,
16.97641447,
60.44321066
],
[
-11.09713193,
-23.26775278,
-82.82960052
],
[
5.85480944,
11.63235133,
94.01226274
],
[
-37.50123478,
-5.28486015,
-2.22602961
],
[
16.75270668,
7.27599509,
7.49091525
],
[
5.63096885,
-5.89054669,
-6.65258006
],
[
17.71242832,
8.349687,
7.94198261
],
[
-9.70023761,
-11.67039039,
19.16343248
],
[
-34.01600562,
36.59796669,
3.61486419
],
[
41.14602224,
-27.83069676,
15.56824892
],
[
-6.66812566,
-4.54207394,
-30.32689652
],
[
-14.5023509,
-2.88220144,
7.03549624
],
[
3.99421922,
35.32287843,
-13.30369071
],
[
35.95337359,
0.81962001,
-0.37004301
],
[
30.24398996,
18.82339683,
-54.63098079
],
[
-18.40929096,
-3.9047011,
16.37762656
],
[
4.67233838,
-4.42190492,
26.65984688
],
[
1.99547243,
13.97880846,
-46.40969779
]
] |
[] | null | null | null | null | null | null | 100.726978
| 49.760766
| null |
CO_6761670220742039055891412
|
6761670220742039055891412277122384696736000307016118278427952670884433535455084390889294293263856790857782321656951813060418303666626584187010069790967421
|
3113074971502389199334627676305871245199282129561283830407870990738221117126470529721307001879960962253313854727219072261949868206011894450353772819078660
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.85851998,
3.251777,
3.26243098
],
[
3.36081498,
2.18798103,
5.87227698
],
[
4.46492903,
2.13974202,
1.43365198
],
[
0.811154,
3.35410999,
7.86729098
],
[
1.84079799,
0.54915999,
1.35343897
],
[
3.33788499,
5.11880398,
7.86938801
],
[
0.74559101,
0.63403198,
5.820801
],
[
4.40350298,
4.85831003,
3.39321402
],
[
1.79300202,
1.89150497,
4.77642001
],
[
3.36829601,
3.56934199,
4.53839798
],
[
0.69776,
2.28845501,
0.20508402
],
[
3.45444998,
0.90526903,
0.07860902
],
[
1.73868102,
4.81744601,
9.01785599
],
[
4.32354101,
0.75103,
4.81397201
],
[
0.80165898,
4.743492,
4.454636
],
[
0.05729,
3.265043,
2.73345201
],
[
5.10154201,
2.13849502,
6.771783
],
[
2.74609501,
1.79339498,
2.379576
],
[
2.48347699,
3.36443799,
7.16040998
],
[
0.034797,
0.606004,
2.29943099
],
[
5.08402899,
4.85122598,
7.11676201
],
[
2.50113399,
0.594441,
6.62819901
],
[
2.63496202,
4.74184198,
2.50755302
]
] |
[
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_2728"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7594420602640092225688887
|
7594420602640092225688887651624461867900990418031671718891205097960649006261864722305649526385362398380512560946124699388237839045883902768416606578731796
| 2025-04-16T18:20:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,947.425262
|
[
[
-0.63893994,
-0.62018286,
1158.81675721
],
[
0.63893994,
0.62018286,
-1158.81675721
],
[
0.60236321,
0.58860133,
-934.91925309
],
[
-0.60236321,
-0.58860133,
934.91925309
],
[
-0.0392214,
0.0173508,
-32.93056711
],
[
0.0392214,
-0.0173508,
32.93056711
]
] |
[] | null | null | null | null | null | null | 1,158.817099
| 708.889109
| null |
CO_6586047159354553458438906
|
6586047159354553458438906972546764664451273479575102830781524309106985702044098632540025513698387381371185526112731701437504193035251837071582257465417789
|
7956736418194225573880945539898047864896829993947870714136509247661062201106339253668620954256977805501180886394379583033131471053174764941978926156315682
|
[
[
5.08290769,
0,
0
],
[
-0.00000702,
2.44732577,
0
],
[
-2.54148232,
-1.22373126,
5.47592762
]
] |
[
[
-0.00021715,
1.83557548,
1.36898162
],
[
2.54163544,
-0.61198112,
4.10694532
],
[
0.00005409,
0.61181971,
0.89198373
],
[
2.54136405,
0.61177454,
4.58394326
],
[
-0.00002076,
-0.61184753,
3.62994744
],
[
2.54143884,
1.83544178,
1.84597955
]
] |
[
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_7141"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7594334173188662575857601
|
7594334173188662575857601443836097596536357870519449199677457627832494742498789963059177879507709232468757853883035339686788850827449515597458248493088497
| 2025-04-16T16:54:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -18,964.136196
|
[
[
-134.03683628,
430.70174833,
-18.65885012
],
[
-419.19477837,
-64.15259524,
74.90100183
],
[
-22.25755973,
358.64216623,
66.20875369
],
[
22.31870752,
68.98477875,
443.26198098
],
[
-246.18323824,
1633.24136032,
1930.32139295
],
[
-1695.60796726,
-1633.81884444,
-597.86540541
],
[
2016.59580474,
26.63109179,
-1212.9158422
],
[
114.50117789,
-201.23210748,
17.28336435
],
[
130.54133646,
50.64595494,
50.13653793
],
[
-0.56038503,
-86.80420903,
-84.8153691
],
[
-69.81895821,
-16.91514069,
-44.31168006
],
[
7.97270345,
-263.48677303,
-1.78395942
],
[
1058.61899676,
359.03916593,
670.08474882
],
[
-60.40187629,
-244.58648663,
-268.11196334
],
[
6.30128025,
6.69751749,
-9.05157966
],
[
339.27812107,
113.21791097,
-116.79682103
],
[
-196.17475383,
18.09735949,
-113.38357715
],
[
72.00987316,
-195.66704406,
130.19223343
],
[
36.25918331,
-92.24753633,
52.05015334
],
[
-983.34874241,
-302.67739079,
-1028.89998328
],
[
52.32977591,
94.92883093,
14.45474785
],
[
-29.14186515,
-59.23975065,
47.70010797
]
] |
[] | null | null | null | null | null | null | 2,540.516524
| 643.705911
| null |
CO_1292776059240462910527272
|
12927760592404629105272722991285962078439374291240674433194286073515969799055488688574003901542775559384834000115212370907843414730904742219148487980220946
|
7075896057839631417847877711421019479582504872158615171811729948406227569620757008228136375851636925549674665029631225777007328152419572789124997726661243
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
5.94568598,
5.21155902,
0.78482998
],
[
5.48952921,
2.79547222,
2.48074083
],
[
-1.09081376,
4.19950822,
4.23590582
],
[
0.700524,
3.96233499,
1.53531698
],
[
-1.54145475,
2.33240525,
4.67180881
],
[
5.4193012,
1.35355524,
3.93657179
],
[
-0.72254179,
1.96847121,
3.60301581
],
[
-0.86370575,
-0.08548276,
4.27873579
],
[
3.94380601,
4.96276898,
1.35584398
],
[
5.00483503,
6.39770199,
2.17010198
],
[
0.27675298,
5.88997701,
1.52679702
],
[
-0.44284479,
-1.60278677,
4.30272583
],
[
6.51561702,
3.73382202,
1.66200001
],
[
6.54300099,
0.98254399,
2.41662698
],
[
2.40497598,
5.886745,
0.29144998
],
[
1.985018,
4.46053199,
0.68797001
],
[
4.24921521,
1.65222822,
2.74784982
],
[
0.759781,
2.61373699,
2.30615599
],
[
4.5868032,
4.50832521,
3.85406379
],
[
5.74751402,
3.55731903,
1.023066
],
[
0.81135525,
0.10178523,
4.1013678
],
[
6.85541502,
1.81544601,
0.073847
]
] |
[
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_5707"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7593295930562941777134722
|
7593295930562941777134722579977117207728864137311815393307605586553752193429956751189465716537475560920195705393661170299324865580261178160742937085691605
| 2025-04-16T17:23:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,896.204969
|
[
[
-1.41133486,
-0.95769276,
2711.30343282
],
[
1.41133486,
0.95769276,
-2711.30343282
],
[
1.41162167,
0.97604412,
-2617.38020546
],
[
-1.41162167,
-0.97604412,
2617.38020546
],
[
-0.03035702,
0.00511438,
-15.70227071
],
[
0.03035702,
-0.00511438,
15.70227071
]
] |
[] | null | null | null | null | null | null | 2,711.303969
| 1,781.462346
| null |
CO_5227686761963263106344618
|
5227686761963263106344618203445718296470908100962030134694878311544798879822516494529898751526025966816554623201835147290381834823816152054351837896893166
|
655226412720312124100219378515066893262561223372515559311114875558898596614302471926000242995732194045319858209476271655745888426855848895987807712283803
|
[
[
5.9043876,
0,
0
],
[
-0.0000073,
1.9681292,
0
],
[
-2.95223138,
-0.98419267,
6.69805524
]
] |
[
[
-0.00025269,
1.47614383,
1.6745134
],
[
2.95240145,
-0.49220735,
5.02354085
],
[
0.00006234,
0.49201097,
1.09105829
],
[
2.95208625,
0.49192546,
5.60699602
],
[
-0.00002709,
-0.49209362,
4.44008574
],
[
2.95217557,
1.47602999,
2.25796856
]
] |
[
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_6914"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306194757178431083205768
|
13061947571784310832057686658917959685747122773583275944865613104219199249355041553959878070189778427220550508363425579610539335865811207738588415877070173
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.769459
|
[
[
5.92622082,
-26.90042954,
-6.83188895
],
[
33.98860104,
19.72608422,
-24.72346533
],
[
3.09472182,
-2.13406275,
-23.88920178
],
[
-29.09042801,
5.84978594,
51.45307267
],
[
24.33973063,
51.83364486,
67.33747164
],
[
-19.36347862,
-68.56065419,
-12.89945659
],
[
37.64044088,
-10.36919171,
31.43754992
],
[
17.85579722,
18.51567006,
-5.65553991
],
[
-35.81721815,
-18.88748318,
19.22611962
],
[
-23.01808178,
-9.84153545,
15.48702865
],
[
10.86726756,
-12.34874059,
29.56680115
],
[
7.15128531,
-27.94410021,
12.24732865
],
[
-0.82996061,
-2.68574448,
41.72837584
],
[
1.15321908,
31.32377585,
-60.25439357
],
[
-13.06956558,
57.2439076,
6.22760189
],
[
-27.37586525,
-4.75607054,
-7.82377961
],
[
-67.14960614,
-8.19521476,
3.01723767
],
[
-27.64226444,
6.65316075,
2.39789428
],
[
36.68749161,
-20.24288939,
-41.32139935
],
[
44.80315116,
15.16039787,
15.62077751
],
[
38.75507531,
-3.42105164,
-79.99780791
],
[
-34.4575441,
2.92908366,
13.22834728
],
[
15.55100996,
7.05163667,
-45.57868737
]
] |
[] | null | null | null | null | null | null | 88.95678
| 48.360752
| null |
CO_1285228688262362980959423
|
128522868826236298095942331280137981549908998259132256581141518123968568413828907578696167415456447991191563854243980818489431433830196158354374698564350
|
9208307518391423134306475293028681477248220696593480380971718489782237707604578514997378554293500642799989538799212820529192812739010704963390970029442061
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82051602,
6.63750501,
1.27069899
],
[
3.652545,
2.75762298,
1.32459903
],
[
-0.031146,
6.70663202,
1.16717001
],
[
0.00643199,
2.93173801,
1.08543901
],
[
5.61760625,
2.88366824,
3.52285482
],
[
5.7722982,
-0.79259078,
3.64598781
],
[
1.80110425,
2.72303923,
3.73138479
],
[
1.88707624,
-1.07904279,
3.65234682
],
[
3.95226099,
4.70802602,
0.81532498
],
[
3.991896,
0.91574298,
0.74183999
],
[
-0.039459,
4.87983098,
0.69185798
],
[
-0.15237199,
1.02335101,
0.69674303
],
[
5.89888121,
4.79421121,
3.80746482
],
[
5.80790823,
1.00879123,
4.13214279
],
[
1.87169623,
4.58164722,
3.96734683
],
[
2.14941723,
0.89855123,
4.15662882
],
[
3.85598021,
2.84250423,
3.20526783
],
[
3.89092623,
-1.01453079,
3.18386679
],
[
0.00957922,
-0.67240479,
3.3937288
],
[
5.70481101,
6.61804198,
1.52879001
],
[
5.76543001,
2.871721,
1.78324901
],
[
1.947495,
6.64905701,
1.61194301
],
[
1.71956502,
2.69291698,
1.81691199
]
] |
[
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_5976"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306014280620107109911689
|
1306014280620107109911689733841453788523831742791608713861441223937384148454742663605683267964034557603147776146961434282773504630337811463187486538653991
| 2025-04-16T15:43:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.287431
|
[
[
0.03348443,
-0.03601019,
-0.01751189
],
[
-0.03348443,
0.03601019,
0.01751189
],
[
0.02106597,
0.04166308,
-8.88771868
],
[
-0.02106597,
-0.04166308,
8.88771868
],
[
0.04101953,
0.02139468,
-8.89390356
],
[
-0.04101953,
-0.02139468,
8.89390356
]
] |
[] | null | null | null | null | null | null | 8.894024
| 5.944688
| null |
CO_1096687204819816775253101
|
10966872048198167752531015467412785854854166050276326042082091855869284325629337190497812225386096411795290097635841752625729118308751545667288297003706599
|
8508722487955984013953527427874896590831890305701964342095799556605708131192050451903306034479313814115729976499947674055989012096670139611639151642859810
|
[
[
3.47484916,
0,
0
],
[
1.18005111,
3.26834148,
0
],
[
-2.32748183,
-1.634193,
4.5063019
]
] |
[
[
0.88493815,
2.45138147,
1.12657552
],
[
1.44247968,
-0.81723342,
3.37972647
],
[
0.29504898,
0.81708087,
0.7340398
],
[
2.03236869,
0.81706707,
3.77226229
],
[
-0.2950208,
-0.81706113,
2.98719075
],
[
2.62243841,
2.45120903,
1.51911134
]
] |
[
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_6621"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1305996891041389421771767
|
13059968910413894217717670501912688227343571906257945115128488177233321251507528643215359868688499423229941671199712362173873592046221726852103702741929250
| 2025-04-16T16:55:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.169503
|
[
[
31.17900067,
-29.93659926,
-40.86113862
],
[
36.33427476,
63.29823826,
7.73539513
],
[
2.74302336,
-17.54601382,
3.0943512
],
[
-31.88466456,
27.39405579,
-20.78074611
],
[
-8.60235233,
22.87930262,
5.36966988
],
[
56.93089856,
-15.53581404,
16.63824688
],
[
10.71158523,
7.63975527,
22.53371883
],
[
-39.10501074,
-5.09050228,
17.30699118
],
[
5.92268062,
50.29916079,
-9.96078092
],
[
-8.79877446,
-28.82563102,
-25.33479088
],
[
-10.90505465,
16.84837456,
9.38088995
],
[
0.68417806,
0.33199687,
35.1355166
],
[
7.46111796,
8.2242357,
-37.03735711
],
[
0.14828736,
-18.01293481,
-41.04576489
],
[
-31.57921866,
32.37909517,
30.48184441
],
[
-0.6612092,
-21.0944757,
-14.14619577
],
[
7.50618138,
-41.86241151,
-45.10896088
],
[
-41.48518333,
-11.51317579,
0.71203762
],
[
31.07013771,
1.39694331,
-7.37205455
],
[
4.12974498,
-16.2528678,
2.32823204
],
[
8.54404487,
-7.82820146,
41.79565245
],
[
-10.04445702,
-0.76399232,
28.90879637
],
[
-20.29923764,
-16.42854587,
20.226448
]
] |
[] | null | null | null | null | null | null | 73.394024
| 40.260239
| null |
CO_5501519984834954869011824
|
5501519984834954869011824516777308293212981404795681433706467676103488564876552020948146238762024786771777773118762866502535938514657368500103762564624418
|
8142553765862983538107896001892791427971043779649078471569510998506882556052219968811563855226830158444464318180555047959170369142550184940904178060252468
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.721592,
6.67257502,
1.23523401
],
[
3.72914801,
2.674826,
1.24393098
],
[
-0.09537102,
6.623778,
1.15339299
],
[
0.08324397,
2.77470302,
1.261367
],
[
5.66904021,
2.86269525,
3.64386882
],
[
5.64218621,
-0.78650879,
3.58357781
],
[
1.97565924,
2.80689224,
3.7379848
],
[
1.91542225,
-0.97077376,
3.50422381
],
[
3.63476898,
4.65137098,
0.85509403
],
[
3.94439102,
0.93050702,
0.83589198
],
[
0.23796402,
4.70887799,
0.82547301
],
[
-0.07532103,
0.96948902,
0.62395602
],
[
5.72625925,
4.71586123,
4.14524479
],
[
5.86474425,
1.03043924,
4.1316978
],
[
2.03518522,
4.73437423,
3.85414883
],
[
1.79213221,
0.92243321,
4.13046381
],
[
3.82256822,
3.0199762,
3.52487983
],
[
3.83945321,
-0.71208477,
3.14937983
],
[
-0.05989678,
-0.9705278,
3.2089998
],
[
5.67236699,
6.717696,
1.54436703
],
[
5.76109398,
2.90281101,
1.58482702
],
[
1.904855,
6.80044102,
1.52389702
],
[
1.93091503,
2.70605,
1.70519098
]
] |
[
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_6017"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1306990054958185582943115
|
13069900549581855829431156202064074413759508859700731526665237191436886732143872871899231811687355239417737804034083242243468810564014817633983431413092758
| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.401043
|
[
[
43.82458836,
14.04901683,
-35.96076175
],
[
-6.01661351,
-14.81370168,
42.79393099
],
[
-34.71794755,
-20.96269286,
7.32189798
],
[
9.35179935,
22.08195187,
46.82837217
],
[
-31.89110114,
-5.04429136,
9.59763626
],
[
31.05612412,
1.32596567,
-17.97482581
],
[
9.65057765,
12.338274,
-18.78545572
],
[
-14.37009241,
-11.29969676,
9.5334661
],
[
-7.46912872,
-9.89027186,
-37.49028573
],
[
17.58779581,
-15.56103573,
-9.89266456
],
[
38.29989385,
-4.97161356,
8.39321106
],
[
18.77577282,
-40.55763779,
5.84527348
],
[
27.55129814,
43.27216511,
-14.45276087
],
[
8.91658561,
-2.58658537,
-27.58952633
],
[
-1.12422644,
-32.99088931,
11.61984878
],
[
-1.84328813,
-4.06263626,
23.14530317
],
[
-25.1294905,
19.74819973,
-28.52338246
],
[
-2.10601434,
14.10471446,
19.62875834
],
[
-12.04127288,
-0.81482074,
-12.49026238
],
[
0.63568655,
25.45126568,
23.58224483
],
[
-2.66460151,
7.48378613,
-21.41953203
],
[
-72.11880605,
8.40775637,
-0.37187597
],
[
5.84247479,
-4.70721522,
16.66139071
]
] |
[] | null | null | null | null | null | null | 72.608201
| 36.348395
| null |
CO_8393139119608713411478948
|
8393139119608713411478948248415750518810185764241060536810060109402134658363911376337622405684260610862271746706956593387326437351360285113548524677973186
|
3296972644257259503488635782468749564102447179184228089373378600384888671253144792675370601403341172407124853629428201534858849697243174799503373689196290
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.75921899,
6.72380599,
1.31378899
],
[
3.83795299,
2.97018702,
1.15417998
],
[
0.052744,
6.626426,
1.22657698
],
[
-0.02347801,
2.810849,
0.948286
],
[
5.67637821,
2.78444623,
3.61791882
],
[
5.63913424,
-1.10779177,
3.60713784
],
[
2.09932722,
2.9519312,
3.67692081
],
[
1.87673421,
-0.87137877,
3.71585884
],
[
3.91340901,
4.802387,
1.07363502
],
[
3.55619902,
1.07140502,
0.82205601
],
[
7.31144902,
4.714827,
0.74020102
],
[
-0.12644802,
0.92383902,
0.71686398
],
[
5.5625172,
4.61506921,
4.06737282
],
[
5.88685423,
0.90293022,
3.9957128
],
[
1.9643812,
4.85012021,
4.0925308
],
[
1.74118821,
1.10967623,
3.99811082
],
[
3.87577123,
2.58873124,
3.31182179
],
[
3.80779322,
-0.88791577,
3.24119483
],
[
0.0555362,
-1.0121078,
3.2280878
],
[
5.73134602,
6.534573,
1.61090202
],
[
5.81185198,
2.70510701,
1.68960401
],
[
2.004884,
6.50700498,
1.62361799
],
[
1.711726,
3.01308102,
1.73970201
]
] |
[
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_5968"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1307240936959059844634870
|
1307240936959059844634870501658966428711103718494055222406253266802710960971823265196216029354584232275948417470745240699420409424568274226137890147929527
| 2025-04-16T18:05:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,978.216255
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-14.46101681,
21.76563365
],
[
0,
14.46101681,
-21.76563365
],
[
0,
14.45280985,
21.94282985
],
[
0,
-14.45280985,
-21.94282985
]
] |
[] | null | null | null | null | null | null | 26.274921
| 17.468861
| null |
CO_2548177071747003108187157
|
2548177071747003108187157732021019469739888085292867021683827354369379681446324323623756441328865128246842621104912639898558419480741089319627453850167371
|
6368116129615109415422440981565220381646786027890383907850361751591540680318257478637632654071079024577419843990047946196299127062922706456547327542323346
|
[
[
4.33896379,
0,
0
],
[
0,
2.26616871,
0
],
[
0,
-0.00011953,
6.0431157
]
] |
[
[
2.16948169,
1.13302454,
3.02155785
],
[
0,
0,
0
],
[
2.16948169,
0.4416196,
1.17771426
],
[
2.16948169,
1.82442953,
4.86540149
],
[
0,
0.69135799,
4.19927334
],
[
0,
1.57469114,
1.84384236
]
] |
[
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_1628"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1307213028332154647103048
|
13072130283321546471030481802172199094822991435615977020749724544865101583720630525717015189772467246175591783955212562394393178787904419804720085616865825
| 2025-04-16T17:49:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.309576
|
[
[
-1.13605006,
2.32395713,
-17.41772901
],
[
-26.20766684,
14.73609154,
-4.78374806
],
[
8.95757004,
-1.0895107,
-19.46949391
],
[
16.37831202,
48.29273196,
1.91150953
],
[
2.24929235,
34.69397105,
-28.58741983
],
[
53.26752898,
-14.81836136,
-1.30273776
],
[
13.52956725,
4.65750627,
-54.22904167
],
[
-21.22329903,
-11.16566789,
-32.79925993
],
[
-13.97772409,
10.63012686,
90.05158401
],
[
3.73834239,
-88.57267865,
60.07061386
],
[
9.3846541,
-4.45214303,
44.74272393
],
[
-35.92247778,
-14.6544582,
43.50558384
],
[
-21.09973702,
-16.87099376,
-4.90021605
],
[
27.6804295,
34.61800502,
-1.21218425
],
[
1.8689648,
23.02031366,
43.77254278
],
[
-14.49566942,
-20.19342535,
-4.28726054
],
[
0.43409426,
19.35024844,
-46.06540818
],
[
0.53139918,
-17.30547279,
25.81683106
],
[
-13.89015812,
-0.28286862,
-21.6385524
],
[
-25.79850066,
-10.87090545,
-42.46056974
],
[
28.79013159,
10.33162149,
-11.40517326
],
[
6.94100361,
-2.37809473,
-19.31259414
]
] |
[] | null | null | null | null | null | null | 107.086756
| 44.458032
| null |
CO_1271709716641527950613278
|
12717097166415279506132788284904690747613437138479184779622267583226465602680661132266198371219580478573630796148133966838099939396478357840617935616808183
|
10478452959250841786330223996696364449370435100808658975974919764276703550029418026177073245207108400685899364543788761020326597659264594036391758637049520
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.56635102,
6.864921,
0.95529998
],
[
4.15247198,
3.09898199,
1.23755201
],
[
-0.22467099,
6.48707902,
1.12426099
],
[
0.15498998,
2.49382902,
1.23463699
],
[
5.93703224,
2.66393522,
3.75844681
],
[
5.39729521,
-1.16782677,
3.64337981
],
[
2.1176812,
2.83365522,
3.5796538
],
[
1.16789223,
-0.55815177,
3.79870482
],
[
3.86786601,
5.00625698,
0.49043698
],
[
3.81007699,
1.41943399,
0.636382
],
[
0.11722398,
4.528814,
0.69207198
],
[
7.07359501,
0.86877903,
0.68664198
],
[
-1.5588378,
4.70737724,
4.11990683
],
[
-0.80194076,
-0.02257978,
4.1407788
],
[
1.54316124,
5.09792625,
3.8789228
],
[
2.29577321,
1.06355324,
3.9378008
],
[
4.10165324,
2.6734712,
3.5941478
],
[
0.22573924,
2.5129502,
3.08648383
],
[
5.43762798,
6.65944502,
1.806023
],
[
5.93823601,
3.15978298,
1.859799
],
[
1.46339402,
6.86518998,
1.86283801
],
[
2.22508799,
3.17008098,
1.73161502
]
] |
[
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_5491"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1307178841097793441276124
|
13071788410977934412761242421160555641008356013134129750250371870866943253334919046205826497709638750378116872001444801989528508246160767145121959279850649
| 2025-04-16T15:43:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.440334
|
[
[
-20.56022885,
26.32243467,
33.27038589
],
[
16.3076631,
-0.22340684,
0.28023102
],
[
30.26508396,
16.72373499,
-29.06558402
],
[
0.77245778,
-38.01970502,
13.182738
],
[
22.14538759,
6.09724629,
-5.43398018
],
[
-20.77156689,
-9.71097005,
18.03577088
],
[
-14.01374815,
-15.98110252,
-21.91845443
],
[
11.80766531,
13.08616071,
-85.49059897
],
[
16.48965883,
-16.34838194,
42.15420056
],
[
5.20224067,
0.73967296,
92.14137383
],
[
-1.62065791,
-22.20474433,
-14.09532544
],
[
12.51260864,
-10.14183895,
-35.93467936
],
[
6.58172107,
33.22775028,
35.04806247
],
[
-11.83150874,
23.21674258,
34.19716869
],
[
-0.08329133,
10.01491851,
-4.30650035
],
[
18.47313948,
11.42970242,
-44.28199462
],
[
-25.84482314,
-30.47071305,
3.12181864
],
[
-31.89474638,
1.27974087,
-27.64982758
],
[
69.66222661,
22.91211547,
-25.81367563
],
[
15.03040608,
-1.81304322,
33.60811974
],
[
-63.37042626,
-3.9031759,
4.98468265
],
[
-50.4489943,
1.49170859,
-5.43745725
],
[
64.12373511,
-1.93524792,
6.0498182
],
[
-48.93402269,
-15.78959178,
-16.64629247
]
] |
[] | null | null | null | null | null | null | 92.291079
| 46.142661
| null |
CO_1166599502569728575319130
|
11665995025697285753191300260161885282162933683878720069235308079601840136832273036919656444122846957896933198703025511554642764838721595145409884349019647
|
869933682172707460899473990538770567887867678325082938239697047171775506190087030604794719312077110740217889653511133462394555483906442466899708554902267
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82032398,
6.53745199,
1.19718098
],
[
3.78256602,
2.84883398,
1.22713902
],
[
-0.01301802,
6.69789202,
1.24011202
],
[
-0.042398,
2.93231598,
1.20001202
],
[
5.6999702,
2.87409325,
3.6836158
],
[
5.75897621,
-0.94006576,
3.61853081
],
[
1.92928924,
2.85613123,
3.64442181
],
[
1.89497521,
-1.00647179,
3.73779382
],
[
3.63865801,
4.78157499,
0.69106501
],
[
3.71134601,
0.88607698,
0.64018599
],
[
0.03788502,
4.79486601,
0.79775698
],
[
-0.03892501,
0.99740101,
0.86900102
],
[
5.75102924,
4.69609921,
3.85419683
],
[
5.7401692,
0.87404921,
3.9257898
],
[
1.84537421,
4.68984523,
4.03612479
],
[
1.80426524,
0.92846625,
4.20678483
],
[
3.86210321,
3.02095423,
3.23130282
],
[
3.8481432,
-1.02091579,
3.26731783
],
[
-0.1069118,
2.63416921,
3.24179482
],
[
-0.0109908,
-0.98676978,
3.12554579
],
[
5.75203299,
6.651412,
1.54712102
],
[
5.78966299,
2.92627097,
1.55099899
],
[
1.81328803,
6.69383302,
1.59340101
],
[
2.02319602,
2.98425203,
1.72531199
]
] |
[
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_5070"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1307570975676554209478278
|
13075709756765542094782782279651202093243014227863230121530644554705423116864546574948881244512529156739240914506517897302522001276219902500656844451345395
| 2025-04-16T16:28:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.934523
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.52591419,
6.86920038,
-3.15556212
],
[
0.52591419,
-6.86920038,
3.15556212
],
[
0.5276002,
-6.85603334,
-3.15385488
],
[
-0.5276002,
6.85603334,
3.15385488
]
] |
[] | null | null | null | null | null | null | 7.577603
| 5.047559
| null |
CO_6124942507651030666977121
|
6124942507651030666977121582632969450942596524490924111444955338716412479061765696341883578150660120691635423778577438865649748879209117708276700158133770
|
9951391727344624401744230897737385842442429108899182150076841899229935350419734668991033218797903403864113438718329946897638476435454826645497461730421703
|
[
[
3.20767286,
0,
0
],
[
1.7068087,
4.72725096,
0
],
[
-0.00001109,
-0.00006659,
5.10711171
]
] |
[
[
2.45723523,
2.36359213,
2.55355586
],
[
0,
0,
0
],
[
1.93646611,
0.9212586,
0.99530087
],
[
2.97800434,
3.80592565,
4.1118109
],
[
0.52076445,
1.44230661,
3.54885774
],
[
1.18603325,
3.28487762,
1.55825403
]
] |
[
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_1227"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1307957308279146051872430
|
13079573082791460518724305762650250176789719537408962396435128372710969805344511253143374288424570443200338581224218435602306637993885050000203316266524068
| 2025-04-16T16:07:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,962.178423
|
[
[
-0.10907276,
1.01961717,
-1.08550872
],
[
0.10907276,
-1.01961717,
1.08550872
],
[
-0.08879756,
-1.02439576,
1.08609649
],
[
0.08879756,
1.02439576,
-1.08609649
],
[
-0.10907276,
1.01961717,
1.08550872
],
[
0.10907276,
-1.01961717,
-1.08550872
],
[
0.08879756,
1.02439576,
1.08609649
],
[
-0.08879756,
-1.02439576,
-1.08609649
],
[
-2.03405709,
-2.0319512,
-0.20239693
],
[
2.03405709,
2.0319512,
0.20239693
],
[
2.02170856,
-2.01524396,
-0.1986257
],
[
-2.02170856,
2.01524396,
0.1986257
],
[
2.03405709,
2.0319512,
-0.20239693
],
[
-2.03405709,
-2.0319512,
0.20239693
],
[
-2.02170856,
2.01524396,
-0.1986257
],
[
2.02170856,
-2.01524396,
0.1986257
],
[
-0.85067691,
0.60892551,
-0.44076894
],
[
0.85067691,
-0.60892551,
0.44076894
],
[
-0.85645579,
-0.61226299,
0.44091588
],
[
0.85645579,
0.61226299,
-0.44091588
],
[
-0.85067691,
0.60892551,
0.44076894
],
[
0.85067691,
-0.60892551,
-0.44076894
],
[
0.85645579,
0.61226299,
0.44091588
],
[
-0.85645579,
-0.61226299,
-0.44091588
]
] |
[] | null | null | null | null | null | null | 2.882218
| 1.834864
| null |
CO_1228351229899047743228620
|
12283512298990477432286206090854249054232038667154660384916817439363420841547898077292190291226369948055338397888180195509052763124002625083793660976868206
|
7453878999842720735987478745698129750987314021107708597246734595362365134012404189351786958797489625106956375206806336512507286625980896693240888782715814
|
[
[
5.14987374,
0,
0
],
[
0.00002823,
5.48102301,
0
],
[
0,
0,
9.21714161
]
] |
[
[
1.86659826,
3.24804916,
3.41949386
],
[
3.2833037,
2.2329739,
5.79764801
],
[
4.44144498,
2.23297578,
1.18904024
],
[
0.70845699,
3.24804749,
8.02810174
],
[
1.86658426,
0.50753777,
1.1890772
],
[
3.28331771,
4.97348545,
8.02806477
],
[
0.70844298,
0.50753572,
5.79761105
],
[
4.44145899,
4.97348749,
3.41953083
],
[
1.62997749,
1.92996143,
4.70343691
],
[
3.51992448,
3.55106168,
4.51370496
],
[
0.94500937,
1.9299835,
0.09489564
],
[
4.20489265,
3.55103961,
9.12224597
],
[
3.51991047,
0.81055013,
0.09486573
],
[
1.6299915,
4.67047293,
9.12227587
],
[
4.20487865,
0.81052805,
4.70346681
],
[
0.94502327,
4.67049506,
4.51367506
],
[
0.18712397,
3.33386891,
2.48977995
],
[
4.962778,
2.14715415,
6.72736192
],
[
2.76206497,
2.14710307,
2.11882028
],
[
2.387837,
3.33391999,
7.09832143
],
[
0.18710997,
0.59335735,
2.11879085
],
[
4.962792,
4.88766571,
7.09835086
],
[
2.38782299,
0.59340843,
6.7273913
],
[
2.76207898,
4.88761463,
2.48975052
]
] |
[
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_4610"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1307840511949341944570994
|
13078405119493419445709948850614637996995465918356618855998892389773591708346089041849222952761234064576790825817704872995568857511072934542031166352390091
| 2025-04-16T20:04:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.746696
|
[
[
23.43031251,
-31.37360371,
2.45569806
],
[
68.18999566,
36.71910798,
-14.15560574
],
[
-14.58266177,
-12.31635441,
-18.68006983
],
[
-47.53901031,
28.83172474,
-2.96804628
],
[
-30.01296421,
5.54736948,
-7.73941806
],
[
-10.29722739,
-6.09055065,
4.98746011
],
[
40.35282041,
-9.65751791,
91.53379147
],
[
17.6306132,
25.1495559,
11.74919702
],
[
-30.63595936,
-15.12572403,
-22.37762371
],
[
-14.69225944,
28.4981956,
1.74333173
],
[
7.51813806,
32.76658694,
-13.83515302
],
[
10.01273562,
-37.0264848,
-12.62875473
],
[
14.64124925,
22.87290794,
-6.34080942
],
[
29.96836257,
-52.49459528,
-10.98248302
],
[
-2.80277194,
-12.31021171,
-4.93846492
],
[
-22.38657898,
33.3602466,
26.2696054
],
[
-28.16539409,
3.9965349,
-43.79482618
],
[
-3.20673313,
-12.91759815,
-13.71712473
],
[
-59.75111246,
8.39857715,
3.59684862
],
[
38.34912714,
-4.83148418,
43.39681884
],
[
2.78640076,
4.16229905,
9.90944174
],
[
10.81771236,
-30.81230193,
21.33300146
],
[
0.3751993,
-5.3466798,
-44.81681509
]
] |
[] | null | null | null | null | null | null | 100.499019
| 41.908499
| null |
CO_8773556838596871674158340
|
8773556838596871674158340042387635347084110013776865862880314314902733088194475183378351629466104631197839321477734187411321880156574937094497123887695635
|
12617923263800812879021563713141509508209993088732016615781326166877602606163200229882388631783982975752549005531194008468278862399327078356479655373751791
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.704734,
6.65107698,
1.17213798
],
[
3.70650102,
2.68445602,
1.16159598
],
[
-0.03846198,
6.70842498,
1.19045402
],
[
0.062127,
2.83260999,
1.22476201
],
[
5.72235524,
2.91102321,
3.68569282
],
[
5.69070521,
-0.8278278,
3.57724181
],
[
1.96966223,
2.81458722,
3.6363018
],
[
1.89558821,
-1.06507579,
3.53385282
],
[
3.82599602,
4.70928202,
0.98224601
],
[
3.99341701,
0.869416,
0.69272498
],
[
0.16691901,
4.71015601,
0.98989801
],
[
-0.12910602,
1.06729802,
0.71524301
],
[
5.72114121,
4.75998122,
4.10180881
],
[
5.65240621,
1.07563224,
4.06471984
],
[
1.74833623,
4.69135423,
3.99916584
],
[
1.90255023,
0.83972323,
4.06790781
],
[
3.84120024,
2.83523323,
3.68935679
],
[
3.82629823,
-0.86603275,
3.19149482
],
[
0.0932722,
-0.97046779,
3.1583088
],
[
5.64429901,
6.70888002,
1.41964498
],
[
5.74220997,
2.82286598,
1.78014698
],
[
1.875051,
-0.54831801,
1.50478399
],
[
1.91121201,
2.66386198,
1.82920499
]
] |
[
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_6282"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1308877411715677579003996
|
13088774117156775790039969933153237888853983162013655810532243007254740282291034128560682398950945540013619141118640756338921060033820298759879014507983123
| 2025-04-16T16:50:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.064866
|
[
[
1.51861657,
-55.09876955,
23.2745812
],
[
-1.51861657,
55.09876955,
-23.2745812
],
[
-10.71877748,
-14.16370058,
-0.22531681
],
[
10.71877748,
14.16370058,
0.22531681
],
[
1.51861657,
-55.09876955,
-23.2745812
],
[
-1.51861657,
55.09876955,
23.2745812
],
[
10.71877748,
14.16370058,
-0.22531681
],
[
-10.71877748,
-14.16370058,
0.22531681
],
[
45.86067461,
53.12970113,
-17.74961404
],
[
-45.86067461,
-53.12970113,
17.74961404
],
[
-16.74397536,
0.14772055,
25.80016572
],
[
16.74397536,
-0.14772055,
-25.80016572
],
[
-45.86067461,
-53.12970113,
-17.74961404
],
[
45.86067461,
53.12970113,
17.74961404
],
[
16.74397536,
-0.14772055,
25.80016572
],
[
-16.74397536,
0.14772055,
-25.80016572
],
[
11.52550337,
39.3411438,
40.86784106
],
[
-11.52550337,
-39.3411438,
-40.86784106
],
[
22.10037316,
38.60100199,
15.77820191
],
[
-22.10037316,
-38.60100199,
-15.77820191
],
[
11.52550337,
39.3411438,
-40.86784106
],
[
-11.52550337,
-39.3411438,
40.86784106
],
[
-22.10037316,
-38.60100199,
15.77820191
],
[
22.10037316,
38.60100199,
-15.77820191
]
] |
[] | null | null | null | null | null | null | 72.394858
| 47.63826
| null |
CO_1551009941755292596368932
|
1551009941755292596368932814908487383947777560213120059639266220796525195057213261476508963273398494733508362810283579003374347940166655097620204824358936
|
12288477633631801581670844780455608865247377394378677776649776536571981209992128793546771664700774448112090920635518937516998923232945867069838634588107443
|
[
[
5.94627938,
0,
0
],
[
1.55784942,
6.13390426,
0
],
[
0,
0,
10.72796736
]
] |
[
[
3.07842047,
3.63494617,
3.97999958
],
[
4.4257085,
2.4989585,
6.74796838
],
[
5.76295183,
2.49896062,
1.38394157
],
[
1.74117717,
3.63494428,
9.34402651
],
[
2.29949588,
0.56799408,
1.38398459
],
[
5.20463312,
5.56591083,
9.3439835
],
[
0.96225247,
0.56799173,
6.74792537
],
[
6.54187652,
5.56591312,
3.98004259
],
[
2.43058024,
2.1598521,
5.47439988
],
[
5.07354867,
3.97405257,
5.25356808
],
[
1.63969108,
2.15987685,
0.11045047
],
[
5.86443797,
3.97402792,
10.61751719
],
[
4.29462407,
0.90710031,
0.11041566
],
[
3.20950491,
5.22680436,
10.617552
],
[
5.08551335,
0.9070756,
5.47443469
],
[
2.41861557,
5.22682913,
5.25353327
],
[
1.16361441,
3.73098842,
2.89789179
],
[
6.3405145,
2.40291625,
7.83007617
],
[
3.79945624,
2.40285905,
2.46612633
],
[
3.70467274,
3.73104568,
8.26184145
],
[
0.3846898,
0.66403616,
2.46609207
],
[
7.11943917,
5.46986857,
8.26187571
],
[
2.92574813,
0.66409335,
7.83011037
],
[
4.57838084,
5.46981131,
2.89785753
]
] |
[
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_3401"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1309070631581069008075002
|
13090706315810690080750024758915227482832704684603818702104054444147561891063569170410976928227304856566634487725543174477732781934108412943769448586819910
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.778315
|
[
[
13.41758397,
10.69965631,
-10.77827408
],
[
-13.41758397,
-10.69965631,
10.77827408
],
[
-17.3082225,
-20.30761929,
25.9582617
],
[
17.3082225,
20.30761929,
-25.9582617
],
[
13.41851432,
10.65196944,
10.37112263
],
[
-13.41851432,
-10.65196944,
-10.37112263
],
[
17.30733377,
20.19235485,
26.38284095
],
[
-17.30733377,
-20.19235485,
-26.38284095
],
[
-34.35264829,
-28.1187916,
-6.80891301
],
[
34.35264829,
28.1187916,
6.80891301
],
[
34.89480087,
-32.35630128,
-1.72094329
],
[
-34.89480087,
32.35630128,
1.72094329
],
[
34.32503363,
28.09487823,
-6.79899229
],
[
-34.32503363,
-28.09487823,
6.79899229
],
[
-34.92548688,
32.37256771,
-1.73485212
],
[
34.92548688,
-32.37256771,
1.73485212
],
[
-16.88644166,
-0.86661462,
-17.80702571
],
[
16.88644166,
0.86661462,
17.80702571
],
[
-6.25095552,
-16.33554361,
-2.25420374
],
[
6.25095552,
16.33554361,
2.25420374
],
[
-16.91551131,
-0.88587538,
17.7745979
],
[
16.91551131,
0.88587538,
-17.7745979
],
[
6.22126327,
16.34771717,
-2.22410549
],
[
-6.22126327,
-16.34771717,
2.22410549
]
] |
[] | null | null | null | null | null | null | 47.652728
| 32.034612
| null |
CO_1210780620209124328189397
|
12107806202091243281893975730761600226858826364301393480626369127037638925282397736409701030477356560044353699950710377968494169392940842640918373906041596
|
4395748936452784909414523922829378247354778111073792719757023800993383143073227392673066971225210908698718987952839487383445932575951851976481080625018759
|
[
[
4.8667283,
0,
0
],
[
0.25884844,
5.17319873,
0
],
[
0,
0,
8.7130972
]
] |
[
[
1.91734822,
3.06563265,
3.23249691
],
[
3.20822833,
2.10756589,
5.48060038
],
[
4.30269387,
2.10756765,
1.12401692
],
[
0.82288273,
3.06563108,
7.58908048
],
[
1.7879241,
0.47903348,
1.12405183
],
[
3.33765245,
4.6941652,
7.58904556
],
[
0.6934586,
0.47903156,
5.48056541
],
[
4.43211799,
4.69416712,
3.23253188
],
[
1.6314951,
1.82157114,
4.44622681
],
[
3.49408145,
3.3516274,
4.26687049
],
[
0.98418832,
1.82159201,
0.08970621
],
[
4.14138828,
3.35160657,
8.62339083
],
[
3.36465733,
0.76502808,
0.08967796
],
[
1.76091922,
4.40817045,
8.62341909
],
[
4.01196416,
0.76500725,
4.44625511
],
[
1.11361234,
4.40819138,
4.26684218
],
[
0.33426578,
3.14663261,
2.35362497
],
[
4.79131081,
2.02656593,
6.35947238
],
[
2.71159295,
2.02651773,
2.00295139
],
[
2.41398364,
3.14668081,
6.71014576
],
[
0.20484166,
0.56003329,
2.00292358
],
[
4.92073493,
4.61316524,
6.71017356
],
[
2.28455952,
0.56008149,
6.35950014
],
[
2.84101707,
4.61311704,
2.35359711
]
] |
[
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_3749"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1309982799509242872452176
|
13099827995092428724521768002066988981626742080152442750421072558446304925408645730363559157438466719073269421067909922668260704686766851568837402738071093
| 2025-04-16T20:43:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.487566
|
[
[
-8.64667424,
-11.57184708,
4.6471586
],
[
18.90224535,
71.96532757,
23.40315282
],
[
-8.42975977,
-46.88556017,
6.23281423
],
[
-17.1600682,
45.17579667,
-20.89661954
],
[
-0.25846545,
16.89323498,
42.73002641
],
[
49.581673,
-10.01351223,
-16.99381425
],
[
8.8706966,
3.97700829,
-4.93267897
],
[
21.18661046,
-44.59843174,
-20.34466487
],
[
-15.65376506,
0.52721543,
1.45053531
],
[
-18.91259303,
-63.76458564,
-16.31230863
],
[
2.56549138,
-35.39293958,
-1.57909279
],
[
12.45701578,
15.13157312,
31.31009098
],
[
8.75748907,
15.29066965,
-32.40934036
],
[
-0.10414042,
27.06392698,
8.01510124
],
[
-8.80999644,
17.72124372,
-15.32285964
],
[
-22.50160559,
-0.45068259,
-12.31468935
],
[
-11.96937849,
-6.65267802,
48.8164423
],
[
5.9081843,
-1.90547867,
10.29184035
],
[
-2.98401202,
22.20093828,
-9.93665748
],
[
-10.55341198,
-6.39344984,
-14.64032569
],
[
4.16673478,
-2.81843672,
-3.25120198
],
[
-6.41227005,
-5.49932588,
-7.96290871
]
] |
[] | null | null | null | null | null | null | 78.000069
| 34.269191
| null |
CO_1436075206796491572045863
|
1436075206796491572045863807493404489546210873928076813871982812577647269356577626617557790638094770909829022887394892486820530211695637737598908770521581
|
9676669368687810284367939363480334531207887807265394533084298170237457565232370293283327552738963845507423824148424196541894255553064415180726261107194721
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.71691502,
6.73987102,
1.05729001
],
[
3.98717399,
2.82584298,
1.16429801
],
[
-0.13030498,
6.66068901,
1.16609398
],
[
0.20130601,
2.65963798,
1.17240098
],
[
5.90890425,
2.78169123,
3.5466098
],
[
5.58876323,
-1.10671977,
3.66831184
],
[
2.07918123,
2.84159621,
3.63414482
],
[
1.0586402,
-0.58633077,
3.86886181
],
[
3.89136597,
4.85718002,
0.686237
],
[
3.90308101,
1.08313899,
1.047566
],
[
0.05422299,
4.67563899,
0.70039202
],
[
6.95988302,
0.80978402,
0.64178601
],
[
5.95719024,
4.63061823,
4.13020182
],
[
-1.23685879,
0.56835124,
4.05275779
],
[
1.77334123,
4.9957662,
4.11002281
],
[
2.28054222,
0.97106221,
4.05403882
],
[
4.00407724,
2.9940472,
3.07342379
],
[
0.22349521,
2.64316422,
3.13787779
],
[
5.53094702,
6.40031602,
1.81212098
],
[
5.94473299,
2.97194098,
1.65153902
],
[
1.57276601,
-0.69411899,
2.01147602
],
[
2.06241499,
2.89884102,
1.57573999
]
] |
[
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_5490"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7592874446746678588160449
|
7592874446746678588160449568599685446655020891200470510085281197665235404450541252839719571869456943682370946808848827869953382419142823331457849931251473
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.299328
|
[
[
-4.9415292,
-36.389294,
69.69853041
],
[
7.77402169,
-5.88910531,
-53.33386109
],
[
23.73060212,
-3.52638855,
-21.8329383
],
[
-95.85347301,
-29.47434475,
4.88653118
],
[
-18.67424904,
-12.52546793,
36.02777251
],
[
14.6038257,
-48.44565097,
-17.39171655
],
[
-0.13865317,
42.42889052,
-51.77504378
],
[
7.0935237,
36.04086989,
77.18999832
],
[
30.17706301,
26.67230724,
-43.76173332
],
[
-1.54804323,
-0.05846121,
-2.4073954
],
[
1.10311857,
-17.95827938,
10.68890999
],
[
43.21649552,
38.41760732,
-6.46848551
],
[
20.42336673,
39.60445069,
35.3200098
],
[
-14.03590557,
-2.38240447,
16.96236578
],
[
16.38451077,
-11.62367579,
4.63082224
],
[
11.44051187,
-31.73769968,
-38.29361836
],
[
1.34163725,
-2.77864878,
23.43181675
],
[
6.32877573,
12.01941615,
-18.73482322
],
[
12.9856794,
13.01947867,
9.35765524
],
[
13.80129063,
21.71598757,
-41.86777079
],
[
-22.35334653,
12.53775332,
2.64162557
],
[
-17.7178295,
-43.24302553,
36.15651203
],
[
-35.14139345,
3.5756847,
-31.12515695
]
] |
[] | null | null | null | null | null | null | 100.401711
| 45.861866
| null |
CO_2193164787591959289017387
|
2193164787591959289017387612528430927237790075514950245404927400146428268397917479765390026346700159105724844216310348319578092507591902580412050278980474
|
5072934871508941927270969702982346209951538044857734158291631325856372714946201685404121499112004145898118271182955654212606025908499056324141829929086122
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.78870499,
3.29956102,
3.469151
],
[
3.41040699,
2.29512201,
5.80680198
],
[
4.36766,
1.96413699,
1.59472798
],
[
1.14004502,
3.32085099,
7.90449902
],
[
1.977961,
0.35453902,
1.207249
],
[
3.30396198,
5.37383101,
7.85160998
],
[
0.61056598,
0.44481798,
5.85054399
],
[
4.369557,
4.86475001,
3.339201
],
[
1.49043201,
2.08283298,
4.93774398
],
[
3.39777801,
3.71999499,
4.58974897
],
[
0.39436702,
2.52788099,
0.150632
],
[
3.38605203,
0.85049399,
0.130942
],
[
1.65146398,
4.76598003,
8.87658202
],
[
4.262385,
0.88994903,
4.594902
],
[
0.91435098,
4.80447201,
4.416666
],
[
5.15392098,
3.25524401,
2.78719399
],
[
4.98260799,
1.986506,
6.784874
],
[
2.53402998,
1.878623,
2.33458397
],
[
2.82697801,
3.45849999,
7.22173802
],
[
0.16825498,
0.45792999,
2.12562902
],
[
5.12507198,
4.71048902,
7.15136602
],
[
2.414294,
0.90372499,
6.66334098
],
[
2.85890502,
4.55629402,
2.26355002
]
] |
[
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_2533"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7600970587213123603252951
|
7600970587213123603252951654446900619778573053876038962305667815143226692739733320013454504094704694479163587388304522403412402221828592712264118814276461
| 2025-04-16T15:44:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,015.400932
|
[
[
69.15047976,
-157.2901975,
-63.9190576
],
[
-275.27074865,
16.46934826,
-67.03642664
],
[
-50.82159083,
225.28740239,
89.77231137
],
[
-211.59205004,
-246.88081437,
324.93438371
],
[
-920.67216322,
736.27043569,
778.03032313
],
[
-257.05316408,
-838.8930335,
-1120.79743723
],
[
1402.43202729,
159.24038964,
-108.10435574
],
[
36.48411534,
62.64298972,
118.95819747
],
[
-43.9240623,
143.10591368,
-98.90101164
],
[
54.9860306,
86.80157851,
34.24229497
],
[
75.31999105,
78.87821311,
52.86278411
],
[
28.22845212,
-82.12795275,
146.36920514
],
[
97.17270822,
102.38163717,
57.92045966
],
[
52.85712414,
-54.86789073,
31.79351649
],
[
-72.20454613,
-95.740881,
-27.67572112
],
[
-2.58869834,
-158.5600386,
-13.82025071
],
[
-46.08783852,
70.9916903,
75.71132398
],
[
16.4984111,
-75.92963739,
-81.90274779
],
[
15.20020703,
20.32308815,
73.60828984
],
[
22.9328734,
-12.73689006,
-9.16801256
],
[
19.360407,
22.47853877,
-51.62183796
],
[
-10.40795841,
-1.84388297,
-141.25623087
]
] |
[] | null | null | null | null | null | null | 1,423.377935
| 327.050019
| null |
CO_9561025643310425149365760
|
9561025643310425149365760779436462451164860879480297449436450908810407623021036501187300674492563834993226718693965203030243307633653542665224607964068851
|
6081084727366981862779963039697392636494155995149670062857045701814057269051754852258200904370119074500759189518015625378705372369537826746080064266406745
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
4.50828499,
6.19275302,
0.92995498
],
[
4.70694824,
3.4419152,
3.41734884
],
[
0.89780498,
6.041961,
0.42933902
],
[
-0.05846498,
2.94490198,
0.503581
],
[
-1.1762898,
2.3904072,
4.3202998
],
[
-1.21927376,
1.36367422,
3.25090481
],
[
0.23941021,
2.35271523,
3.90762981
],
[
0.49747223,
-0.91043078,
3.89699579
],
[
4.31412198,
4.47785402,
2.09572702
],
[
3.84011997,
0.20425602,
0.40142402
],
[
1.057502,
4.37769098,
1.222512
],
[
0.47180798,
1.12617999,
0.24288601
],
[
6.31130121,
3.95824821,
3.13406179
],
[
4.44893623,
1.60060825,
3.18577283
],
[
2.69618402,
6.86754397,
0.01755202
],
[
1.08418623,
0.94800025,
4.55269979
],
[
2.80022725,
2.89455124,
3.87251181
],
[
0.60674723,
3.19483822,
2.46214083
],
[
6.40154101,
6.183522,
0.22247501
],
[
5.94949003,
2.60405003,
1.062564
],
[
0.782235,
6.507261,
2.28994999
],
[
-1.42540777,
-0.52959377,
3.79997881
]
] |
[
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_5651"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7600960035550216895472230
|
7600960035550216895472230345627151223862753059611456762136787381459279875686153485359202784271534948745738000704709102075638569489448150935064681097519133
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,941.057748
|
[
[
40.4373221,
-93.63971519,
25.75272349
],
[
-40.4373221,
93.63971519,
-25.75272349
],
[
-93.51118547,
-12.2363026,
25.73169262
],
[
93.51118547,
12.2363026,
-25.73169262
],
[
40.4373221,
-93.63971519,
-25.75272349
],
[
-40.4373221,
93.63971519,
25.75272349
],
[
93.51118547,
12.2363026,
25.73169262
],
[
-93.51118547,
-12.2363026,
-25.73169262
],
[
34.95060353,
51.83298036,
-30.79634327
],
[
-34.95060353,
-51.83298036,
30.79634327
],
[
18.77856416,
-27.35726899,
27.72307219
],
[
-18.77856416,
27.35726899,
-27.72307219
],
[
-34.95060353,
-51.83298036,
-30.79634327
],
[
34.95060353,
51.83298036,
30.79634327
],
[
-18.77856416,
27.35726899,
27.72307219
],
[
18.77856416,
-27.35726899,
-27.72307219
],
[
16.04895983,
45.76136856,
43.54619058
],
[
-16.04895983,
-45.76136856,
-43.54619058
],
[
37.60637576,
26.83502099,
6.67414971
],
[
-37.60637576,
-26.83502099,
-6.67414971
],
[
16.04895983,
45.76136856,
-43.54619058
],
[
-16.04895983,
-45.76136856,
43.54619058
],
[
-37.60637576,
-26.83502099,
6.67414971
],
[
37.60637576,
26.83502099,
-6.67414971
]
] |
[] | null | null | null | null | null | null | 105.198745
| 71.289673
| null |
CO_8095737240197302527062547
|
8095737240197302527062547670541904632430109056733692830002037978491563045690724892026380484775185537317319029128243031582839941477144425318622904292820219
|
5076503414369185291322546098643142997195822931846708612314841807562489337559437340355760550628504799827905265143590434505238274431004805240549862577294966
|
[
[
5.64998726,
0,
0
],
[
2.57561869,
5.43377428,
0
],
[
0,
0,
10.39166181
]
] |
[
[
3.57415783,
3.22004958,
3.85523239
],
[
4.65144794,
2.21372463,
6.53642948
],
[
5.92205925,
2.21372647,
1.34055704
],
[
2.30354663,
3.22004795,
9.051105
],
[
2.28634862,
0.50316252,
1.34059868
],
[
5.93925719,
4.93061185,
9.05106335
],
[
1.01573727,
0.50316052,
6.53638783
],
[
7.20986859,
4.93061384,
3.85527409
],
[
2.69517571,
1.91332427,
5.30278549
],
[
5.53043006,
3.52044993,
5.08887644
],
[
1.94369952,
1.91334622,
0.106988
],
[
6.28190633,
3.52042808,
10.28467364
],
[
4.24262082,
0.80356277,
0.10695424
],
[
3.98298496,
4.63021149,
10.28470735
],
[
4.99409708,
0.80354086,
5.30281919
],
[
3.23150865,
4.63023341,
5.08884268
],
[
1.77191436,
3.30512958,
2.80704711
],
[
6.45369136,
2.12864464,
7.58461481
],
[
4.03923925,
2.12859408,
2.38881688
],
[
4.18636652,
3.30518013,
8.00284482
],
[
0.48410511,
0.58824236,
2.38878368
],
[
7.74150061,
4.84553186,
8.00287802
],
[
2.89855727,
0.58829291,
7.58464789
],
[
5.3270485,
4.8454813,
2.80701392
]
] |
[
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_3513"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7599830220905660017693158
|
7599830220905660017693158097269661868337781297113856268624693461435541302549854700070705863206323374502074420436489601705265180431579439422182059632815326
| 2025-04-16T20:33:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.944085
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-71.2794352,
39.67330856,
42.24690893
],
[
71.2794352,
-39.67330856,
-42.24690893
],
[
71.29911611,
-39.72985301,
42.30369801
],
[
-71.29911611,
39.72985301,
-42.30369801
]
] |
[] | null | null | null | null | null | null | 91.932737
| 61.266551
| null |
CO_3960317182915340534957523
|
3960317182915340534957523363854156099754016222400729882551543329462850887660094916136045700029827969990365943819685696123298546588410100773038533900159988
|
9097474830714541550390055944610463770686860162396793437556423676135499189052182118311687971760234147440246563280288355339795150711588011099982057776566677
|
[
[
2.76688498,
0,
0
],
[
0.64665709,
4.28679464,
0
],
[
-0.00000406,
-0.00005628,
4.34760729
]
] |
[
[
1.70676875,
2.1433691,
2.1738036
],
[
0,
0,
0
],
[
1.50946552,
0.83542212,
0.8472846
],
[
1.90407199,
3.45131609,
3.50032255
],
[
0.19730147,
1.30792419,
3.02108912
],
[
0.44935116,
2.97881411,
1.32651802
]
] |
[
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_1461"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7603282932944553816619321
|
7603282932944553816619321816799238238821361919274458045565385802162165137898947695969469783535387680407655151969378860677764339776117530749109258530583395
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.912246
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-71.60261694,
36.26576683,
37.24319628
],
[
71.60261694,
-36.26576683,
-37.24319628
],
[
71.59809713,
-36.25641972,
37.22556548
],
[
-71.59809713,
36.25641972,
-37.22556548
]
] |
[] | null | null | null | null | null | null | 88.482746
| 58.983528
| null |
CO_1008009360350697275424445
|
10080093603506972754244458578430114157098269063961345565252124339354621034533088441967788772927709669332624344518022904868663640018557959448604626781635408
|
10545181736744708788517981922566553591512753441689935571318428948604284739835841974053399468043757284331753847158967132496905063984704291364675928878954359
|
[
[
2.9968399,
0,
0
],
[
1.59462409,
4.41653963,
0
],
[
-0.00001036,
-0.00006222,
4.77143301
]
] |
[
[
2.29572681,
2.20823865,
2.3857165
],
[
0,
0,
0
],
[
1.80918665,
0.86070639,
0.92988203
],
[
2.78226696,
3.55577092,
3.84155103
],
[
0.4865358,
1.34750711,
3.31559948
],
[
1.10807802,
3.06897017,
1.45583358
]
] |
[
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_1254"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7603285193135319136844177
|
7603285193135319136844177689483564408878390191473439657951788637969884328687776507435555864037528206253072459553042263489106373614578251315439428033223054
| 2025-04-16T18:46:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,036.588417
|
[
[
16.08802748,
48.65968975,
10.40567048
],
[
67.39552033,
29.72908795,
-16.39515233
],
[
0.43189749,
-42.90911869,
-49.96859823
],
[
-0.79680517,
-36.13462754,
-9.70262323
],
[
-19.14111425,
-24.35470288,
13.03277878
],
[
-21.31328599,
-13.50202253,
53.58901736
],
[
-0.94604384,
8.91093952,
-44.24639723
],
[
-13.93543841,
-14.11705618,
6.41886745
],
[
-9.57044855,
-28.58050759,
-19.13762303
],
[
7.72598489,
14.41904569,
10.53379447
],
[
0.11916138,
5.23117753,
-19.6680007
],
[
9.64404991,
7.67107775,
-39.19064579
],
[
19.00075384,
15.02923762,
21.62318831
],
[
-16.96927829,
-52.04019071,
64.91395676
],
[
-3.63134749,
-18.26223519,
19.41265558
],
[
-6.74620492,
4.76063226,
33.92439577
],
[
-16.35478342,
10.22998561,
-63.86306582
],
[
-13.39586738,
19.01632746,
-30.38870202
],
[
7.75267599,
30.36768503,
4.87092926
],
[
-1.60263553,
10.4760677,
-10.82610816
],
[
20.60921723,
5.66167554,
-14.84660541
],
[
1.3238108,
-8.83325237,
-10.24734348
],
[
-2.19043929,
-27.17679872,
-5.21476389
],
[
27.25800512,
3.52417762,
20.61429651
],
[
-4.0345601,
20.16145904,
2.10404859
],
[
2.6885429,
-19.73026824,
7.3302516
],
[
-7.80674365,
-39.6126084,
-23.86975217
],
[
-2.54310321,
24.10693478,
18.18219017
],
[
0.05937089,
8.2960041,
-26.03353519
],
[
5.13623728,
-11.34180066,
-1.84320432
],
[
36.56774954,
27.23135619,
58.54014564
],
[
-20.65935992,
10.46523729,
10.46313848
],
[
3.25326569,
0.81090964,
5.41820329
],
[
56.8660707,
-5.82769846,
-3.9013639
],
[
-8.92305702,
2.22093618,
58.91176284
],
[
-23.64344188,
17.02561974,
18.84266466
],
[
22.64454074,
16.11970671,
-13.18903472
],
[
11.18429926,
4.98228995,
-9.84087068
],
[
-17.83287734,
-8.41019804,
8.48743076
],
[
29.75642968,
-18.41852623,
30.79455222
],
[
-20.95058216,
3.56065666,
19.92737582
],
[
50.13546063,
17.11986719,
-47.3260072
],
[
-20.32241657,
0.97572928,
-18.25529465
],
[
-108.2982453,
-3.54937836,
5.5122619
],
[
-31.49194657,
-12.78586429,
18.75190136
],
[
-2.54103923,
18.82334784,
-44.65079924
]
] |
[] | null | null | null | null | null | null | 108.496512
| 38.994775
| null |
CO_1037226129630277590456436
|
10372261296302775904564362407071270410216747378193374627087767907523224754051365117318280416966944262836950772655313848345318180544758332503309442922347176
|
8473750802474301779870503608489448526499889067350653957094355482261843635895650708087077433300345783600255774922570377686051889827795226031538570545379713
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.93081946,
4.63575644,
6.15460564
],
[
3.63477301,
6.79310202,
1.30621102
],
[
2.08110146,
0.87309547,
6.09811962
],
[
3.82143499,
2.88524402,
1.24496701
],
[
-1.87256355,
4.73372747,
6.00285163
],
[
-0.005226,
6.74121899,
1.12165098
],
[
-1.75779257,
0.94818747,
6.02381763
],
[
-0.03527998,
2.97035102,
1.173962
],
[
3.89179244,
1.04353743,
8.48214563
],
[
5.64382598,
2.63930799,
3.606847
],
[
3.85260247,
-2.77354656,
8.53664564
],
[
5.548756,
-1.10122299,
3.660973
],
[
0.06399843,
1.06828843,
8.28927862
],
[
1.90773299,
2.86259899,
3.36765899
],
[
0.00277945,
-2.75695458,
8.55920564
],
[
1.75343501,
-1.00590298,
3.83150502
],
[
2.02820945,
-1.06300253,
5.97115163
],
[
3.82166598,
1.01690902,
0.96484602
],
[
-1.83203857,
2.76409042,
5.52297565
],
[
-0.06793101,
4.788225,
0.73645201
],
[
-1.97754353,
-1.02314955,
5.73132861
],
[
-0.04602202,
1.01347201,
0.86059302
],
[
3.83139442,
2.92426746,
8.94113963
],
[
5.31468498,
4.69050898,
4.03448799
],
[
3.93958445,
-0.92446657,
8.85829064
],
[
5.66211498,
0.85615503,
3.96592001
],
[
0.13354344,
2.89334747,
9.07913165
],
[
1.83184299,
4.51368498,
4.11992001
],
[
0.02420742,
-0.79394553,
9.04448864
],
[
1.75957198,
1.04804798,
4.15063102
],
[
1.91262047,
0.73204746,
7.93394763
],
[
3.78543199,
2.59045901,
3.21357702
],
[
1.94342843,
-2.88632153,
8.12430465
],
[
3.50273201,
-0.89853699,
3.35987902
],
[
-1.80725255,
0.94341546,
7.84495864
],
[
0.00114101,
2.63551501,
3.02045399
],
[
-1.87807954,
-2.96304054,
8.2072526
],
[
-0.13356503,
-1.12377499,
3.27892099
],
[
3.89265844,
4.58782446,
6.50052563
],
[
5.52496901,
6.631711,
1.62265002
],
[
3.91667144,
1.14151746,
6.35720363
],
[
5.555774,
3.11090901,
1.74901802
],
[
0.05671447,
4.61219143,
6.60049965
],
[
1.954007,
6.404186,
1.54405799
],
[
0.19418847,
1.32369244,
6.32793463
],
[
1.91332697,
3.0276,
1.56740201
]
] |
[
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_7594"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7602681580858696434903572
|
7602681580858696434903572541555825426037645004058718700318462573120253151990747701587745795206243737492660293486963973481933519988520551809667622177665574
| 2025-04-16T17:44:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.098107
|
[
[
21.00579026,
-31.9431538,
-17.9910574
],
[
26.56367531,
40.63287646,
0.80313671
],
[
-10.36938763,
-6.82353532,
-3.01909865
],
[
-22.28299829,
6.9030557,
-12.91705256
],
[
-9.81487238,
21.77561751,
3.72947801
],
[
23.76370886,
-21.18566595,
8.97401851
],
[
13.66200779,
4.3309457,
10.11842927
],
[
-17.28707245,
-4.7297574,
8.7929183
],
[
-4.70757903,
25.77000462,
2.82661565
],
[
-11.42428028,
-0.48741334,
-14.35230759
],
[
5.67708153,
-0.4304912,
15.15074299
],
[
0.97916445,
-1.22866755,
14.31123228
],
[
6.70659167,
9.15728039,
2.53717031
],
[
6.71135611,
-14.75166516,
-46.09841695
],
[
-17.76732865,
15.43915974,
16.55645979
],
[
-9.88466795,
-33.11624264,
-13.01812844
],
[
-15.63082423,
-17.25300025,
-46.68555594
],
[
-7.63464796,
-4.61091086,
7.42708767
],
[
15.21711701,
9.37381663,
3.42292678
],
[
8.09665049,
-2.86256978,
-9.93648958
],
[
34.16539831,
-5.07914724,
29.76789683
],
[
-7.51844582,
11.55575536,
8.05589002
],
[
-28.22643712,
-0.43630519,
31.54411815
]
] |
[] | null | null | null | null | null | null | 52.168284
| 27.195258
| null |
CO_1089420141176568545910366
|
1089420141176568545910366882875046698827038899309033846077508404532235077164259760254275962952741385250418795405580763830985959501749681280832738609251435
|
85118230015494165397272648400520545209607827742322290442927715613092332639561184603489789054706119223515324128232434045101300485030095010038927923996548
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.757538,
6.67939098,
1.20446002
],
[
3.74932999,
2.71618401,
1.27382299
],
[
-0.03603401,
6.63745601,
1.15803101
],
[
0.04088201,
2.82639702,
1.23152998
],
[
5.6642402,
2.85945922,
3.63200483
],
[
5.66260224,
-0.83248477,
3.59951684
],
[
1.95992024,
2.82684624,
3.72670083
],
[
1.8960832,
-0.94042079,
3.56272579
],
[
3.737613,
4.70053202,
0.80816299
],
[
3.93080302,
0.91226702,
0.798665
],
[
0.02878999,
4.76760698,
0.78352301
],
[
-0.08406198,
0.95318603,
0.71707502
],
[
5.7347182,
4.74278423,
4.01167379
],
[
5.86903625,
1.00834524,
4.16191282
],
[
1.98732622,
4.74218324,
3.9489058
],
[
1.85062021,
0.96860921,
4.12159279
],
[
3.84279623,
2.86642521,
3.46665779
],
[
3.79582821,
-0.75330276,
3.16198081
],
[
-0.01904779,
-0.9841158,
3.17779284
],
[
5.67328199,
6.63955298,
1.63809802
],
[
5.694998,
2.87849399,
1.60238798
],
[
1.90361599,
6.61876701,
1.58278699
],
[
1.92468,
2.72339003,
1.586868
]
] |
[
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_6079"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7602491134478771796142728
|
7602491134478771796142728309414746914972474853925773528024231951709139316504771878887809203495136048550420790620860486089398395157271871287944630182894856
| 2025-04-16T18:07:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,948.673513
|
[
[
6.51877515,
-47.83275124,
23.8180002
],
[
-6.51877515,
47.83275124,
-23.8180002
],
[
-14.68401765,
-9.68886162,
1.02114944
],
[
14.68401765,
9.68886162,
-1.02114944
],
[
6.51877515,
-47.83275124,
-23.8180002
],
[
-6.51877515,
47.83275124,
23.8180002
],
[
14.68401765,
9.68886162,
1.02114944
],
[
-14.68401765,
-9.68886162,
-1.02114944
],
[
38.35014158,
44.93749486,
-15.06035738
],
[
-38.35014158,
-44.93749486,
15.06035738
],
[
-15.56004931,
3.02282063,
19.6368042
],
[
15.56004931,
-3.02282063,
-19.6368042
],
[
-38.35014158,
-44.93749486,
-15.06035738
],
[
38.35014158,
44.93749486,
15.06035738
],
[
15.56004931,
-3.02282063,
19.6368042
],
[
-15.56004931,
3.02282063,
-19.6368042
],
[
7.69332605,
25.04046219,
27.18245869
],
[
-7.69332605,
-25.04046219,
-27.18245869
],
[
21.14311415,
27.11533582,
6.23541673
],
[
-21.14311415,
-27.11533582,
-6.23541673
],
[
7.69332605,
25.04046219,
-27.18245869
],
[
-7.69332605,
-25.04046219,
27.18245869
],
[
-21.14311415,
-27.11533582,
6.23541673
],
[
21.14311415,
27.11533582,
-6.23541673
]
] |
[] | null | null | null | null | null | null | 60.966599
| 38.391839
| null |
CO_9995400470107463844448384
|
9995400470107463844448384609300226106388523793431248020180542534012132969264701752446517180774996626930872384472070298420397217605885748072054269110597733
|
12130146535923854874112245863038043880128404572583684494268679596389079529965138256191484889127302687022085115219674589715039345431371854297704097415334482
|
[
[
5.69571889,
0,
0
],
[
1.20041926,
5.94192229,
0
],
[
0,
0,
10.24594685
]
] |
[
[
2.7757914,
3.52117765,
3.80117333
],
[
4.12034648,
2.42074479,
6.44477392
],
[
5.40124175,
2.42074692,
1.32175936
],
[
1.49489615,
3.52117575,
8.92418801
],
[
2.17558191,
0.55021672,
1.32180044
],
[
4.72055599,
5.39170589,
8.92414693
],
[
0.89468656,
0.55021443,
6.44473284
],
[
6.00145133,
5.39170819,
3.80121442
],
[
2.22541892,
2.09225188,
5.22842841
],
[
4.67071896,
3.84967056,
5.01751885
],
[
1.46785458,
2.09227581,
0.10548778
],
[
5.42828336,
3.84964668,
10.14045918
],
[
4.07050945,
0.87870946,
0.10545452
],
[
2.82562843,
5.06321298,
10.14049244
],
[
4.82807385,
0.87868558,
5.22846167
],
[
2.06806398,
5.06323692,
5.01748559
],
[
0.93710162,
3.6142139,
2.76768596
],
[
5.95903626,
2.32770854,
7.47826129
],
[
3.52505428,
2.32765304,
2.35532026
],
[
3.3710836,
3.6142694,
7.89062682
],
[
0.33689211,
0.6432528,
2.35528752
],
[
6.55924577,
5.2986697,
7.89065956
],
[
2.77087408,
0.64330824,
7.47829397
],
[
4.12526379,
5.2986142,
2.76765322
]
] |
[
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_2950"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_7606351733326860595180108
|
7606351733326860595180108446952054384830541132798048856600999060221892308422165259865391870768925321567195044209540073347894549364883603354796382205878886
| 2025-04-16T16:51:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.515529
|
[
[
-6.61195918,
7.0034668,
0.52210105
],
[
-12.66125247,
15.4936402,
-41.80824588
],
[
8.41414397,
-8.90250181,
59.66138455
],
[
-3.98839816,
-27.7906846,
14.74634098
],
[
38.78974914,
27.38267272,
-35.41764371
],
[
13.17073234,
-16.15553485,
2.08944723
],
[
13.5817108,
-81.02955672,
-29.4221242
],
[
-18.45102397,
12.59621481,
3.79371838
],
[
-35.18982209,
-18.11875445,
44.31809569
],
[
23.26781591,
0.12877435,
74.69848626
],
[
14.7502801,
17.09749997,
9.57932001
],
[
38.80868119,
11.69835472,
21.28480384
],
[
12.1598816,
29.07402853,
-8.71288036
],
[
-30.21079942,
8.10033764,
-31.39676849
],
[
-2.05193987,
-23.27397248,
52.3380245
],
[
-35.5287244,
2.40899053,
20.2767096
],
[
24.1148337,
-22.49274121,
-29.45812731
],
[
10.18873532,
32.19381149,
-43.51319568
],
[
-4.4199038,
117.58430004,
2.22138408
],
[
-1.44621142,
-11.52654584,
-6.04986718
],
[
-30.39287896,
-11.21130492,
-35.54266806
],
[
-16.9424612,
-23.34472644,
-29.12955853
],
[
-18.8914291,
1.92592884,
-8.99721132
],
[
10.20861188,
-19.98261167,
-5.46635221
],
[
-16.47323132,
35.6789707,
-11.68079385
],
[
-0.05436155,
-38.4463341,
-15.09482115
],
[
11.89485358,
-19.06045344,
-1.28475022
],
[
12.24695096,
35.35534841,
6.93863187
],
[
-0.76966643,
-15.23187946,
-48.24575858
],
[
1.74218423,
23.79934815,
-52.46810717
],
[
18.78631614,
-2.01664344,
-2.05511626
],
[
23.46522417,
12.5212771,
54.33224467
],
[
7.38970631,
-12.873787,
-3.64610967
],
[
-32.14046438,
-27.80093431,
26.4273098
],
[
-16.81823442,
0.31045525,
23.46991188
],
[
-26.13066542,
-3.95597715,
-3.15792679
],
[
-65.9561093,
22.5481942,
9.78245845
],
[
5.24033552,
-12.13259592,
-4.55119003
],
[
-30.65727023,
-8.0376856,
19.90092962
],
[
22.30100679,
-21.42235875,
6.03672082
],
[
33.4364997,
2.76215841,
6.93677795
],
[
26.6662274,
1.89184277,
-28.61502741
],
[
40.72651519,
-8.80320992,
-53.30782796
],
[
5.94280915,
-13.30148686,
55.43625849
],
[
-16.64618063,
19.08043503,
-0.29134115
],
[
5.13918264,
10.27623136,
14.52234665
]
] |
[] | null | null | null | null | null | null | 117.688307
| 42.005074
| null |
CO_5628110412110658531275534
|
5628110412110658531275534162605741093594285340433033308090841078551400067921798890196648732575022784469953440530099115904482462521899686011218431026594947
|
5151782470711977000643426561097412279262514431525876264581229307394488353284468063619510661606418111287965226525032949513819576147488821689995322880534793
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.87241342,
4.83693344,
6.22128964
],
[
3.76689401,
6.68618398,
1.33243302
],
[
1.81869045,
0.75195447,
6.00597361
],
[
3.710487,
2.76631599,
1.121801
],
[
-1.96647854,
4.61544444,
6.13323762
],
[
-0.050672,
6.74760801,
1.287199
],
[
-1.84243955,
1.08718043,
6.0897076
],
[
0.091862,
2.96023701,
1.082012
],
[
3.93394844,
1.09608944,
8.35123961
],
[
5.61222298,
2.83419001,
3.29965299
],
[
3.84913842,
-2.86809355,
8.53430462
],
[
5.63359402,
-0.94261798,
3.71786198
],
[
0.10522346,
0.99326443,
8.50656964
],
[
1.89039201,
2.718636,
3.50614002
],
[
0.00074042,
-2.86346457,
8.50228765
],
[
1.933363,
-1.20323302,
3.65021699
],
[
1.51212145,
-1.01879755,
5.8162216
],
[
3.53303101,
0.90873,
1.069728
],
[
-1.97028756,
2.73099647,
5.60808063
],
[
-0.14023102,
4.811595,
0.70733599
],
[
-1.61195053,
-0.91305253,
5.7774246
],
[
0.13291398,
1.00101598,
0.95074101
],
[
3.94663743,
2.88267947,
8.91720061
],
[
5.50571198,
4.80478602,
4.08409699
],
[
-3.41600753,
-1.06888857,
8.89549264
],
[
5.67052498,
1.09246098,
4.001901
],
[
0.12013943,
2.88809343,
9.05957564
],
[
1.85625701,
4.377879,
4.28504898
],
[
-0.02632953,
-0.84297857,
9.02804361
],
[
1.93084502,
0.961337,
4.24376902
],
[
1.89419743,
0.91252844,
8.16150263
],
[
3.697931,
2.80659098,
3.012542
],
[
1.96163747,
-2.69657656,
8.20022962
],
[
3.77781999,
-0.78028302,
3.27376199
],
[
-1.82893855,
1.04055245,
7.97395465
],
[
0.033259,
2.87905302,
3.09935501
],
[
-1.76621956,
4.43418245,
8.07146963
],
[
0.04199699,
-0.92063998,
3.24380198
],
[
3.84410743,
4.82011343,
6.45945465
],
[
5.64898,
6.85337599,
1.69107798
],
[
3.66767143,
1.02922843,
6.44504865
],
[
5.59570799,
2.92853601,
1.50414702
],
[
-0.00731757,
4.57431245,
6.67583761
],
[
1.88344402,
6.46270798,
1.40023698
],
[
0.09322844,
1.18275846,
6.45219264
],
[
1.87877699,
3.05496498,
1.47926002
]
] |
[
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_7705"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.