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_3664272980188518509539284
|
3664272980188518509539284770725509697397447414653083371775133857151836014351757263653275438830608332573103866749170431399722544623183226498855882434540544
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.382362
|
[
[
53.09100464,
9.37280219,
-63.85163404
],
[
62.30189064,
-4.52389728,
31.25626822
],
[
36.35499106,
9.63857879,
14.94517675
],
[
-37.07086956,
-10.93115799,
-14.99369629
],
[
-9.21915582,
-47.66506325,
-13.14460805
],
[
-47.62915102,
-14.92429964,
43.67341877
],
[
145.85817912,
-6.03418118,
86.68957427
],
[
-6.93021538,
31.90081915,
8.59914112
],
[
-50.20795666,
27.9281625,
32.17173788
],
[
1.93015477,
-72.20871601,
70.00726454
],
[
-17.16174034,
28.23720466,
-3.78886985
],
[
20.1800202,
-25.64556069,
14.22346331
],
[
-16.57426529,
13.57884245,
-29.79173319
],
[
39.25372477,
42.6158254,
9.07998481
],
[
-23.33013923,
-1.38896765,
-28.00444364
],
[
-43.81186921,
-0.543419,
-53.17228804
],
[
-5.44944904,
18.58197442,
-42.76594571
],
[
-79.43488297,
-8.85804712,
-33.39264665
],
[
2.19961824,
6.52201439,
-45.18855119
],
[
6.26613049,
-20.83695476,
17.62239972
],
[
-20.87046722,
13.35749252,
-2.75051656
],
[
-9.74554566,
11.82656225,
2.57650383
]
] |
[] | null | null | null | null | null | null | 169.782514
| 56.330349
| null |
CO_3784231603570841381008067
|
3784231603570841381008067028373132709749643193721532023655317842913706842408424090018065347117538913812827529007173655578714553464467547813234522827868184
|
4253025498119388440581634879489091158687121203991178685513534129219868576704793290097530027464621999969096125155441380950868821815435582153942276818926955
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82728002,
6.68154902,
1.48831498
],
[
3.44495099,
2.80999798,
0.919212
],
[
-0.21353699,
6.54621702,
1.19799702
],
[
-0.05614698,
2.95274402,
1.19533002
],
[
5.43970321,
2.95284324,
3.46503279
],
[
-1.16481576,
-0.44034178,
3.87400282
],
[
1.79243124,
2.85749524,
3.68499484
],
[
1.96974325,
-1.14437575,
3.71296381
],
[
4.02263601,
4.62832901,
0.66646498
],
[
3.94043399,
0.99800099,
0.76849703
],
[
0.465456,
4.61701102,
0.795386
],
[
-0.197936,
0.88874001,
0.70349602
],
[
5.08429824,
4.47697723,
4.32147479
],
[
5.19876822,
0.89296121,
3.81761084
],
[
2.19937125,
4.7066682,
4.34641682
],
[
2.45152622,
0.80397423,
4.14286879
],
[
3.55192623,
2.78075422,
2.95767283
],
[
0.16843622,
2.93948924,
3.15367384
],
[
5.76096402,
6.36354699,
2.31798802
],
[
5.76334198,
3.24678099,
1.67060602
],
[
2.04726798,
6.466362,
1.82251698
],
[
1.761532,
2.40583198,
0.423116
]
] |
[
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_5745"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3666923860280274235059564
|
3666923860280274235059564133070716340109656384274343658761343257124498102939401772971073485284966204116058553635659602565902847721773714227020588692003593
| 2025-04-16T16:23:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,936.286598
|
[
[
4.77395332,
-20.66875602,
17.49661264
],
[
-4.77395332,
20.66875602,
-17.49661264
],
[
4.78552523,
20.68334322,
-17.49263869
],
[
-4.78552523,
-20.68334322,
17.49263869
],
[
4.77395332,
-20.66875602,
-17.49661264
],
[
-4.77395332,
20.66875602,
17.49661264
],
[
-4.78552523,
-20.68334322,
-17.49263869
],
[
4.78552523,
20.68334322,
17.49263869
],
[
30.61026202,
33.50107586,
-9.28450858
],
[
-30.61026202,
-33.50107586,
9.28450858
],
[
-30.61014311,
33.51923837,
-9.31442478
],
[
30.61014311,
-33.51923837,
9.31442478
],
[
-30.61026202,
-33.50107586,
-9.28450858
],
[
30.61026202,
33.50107586,
9.28450858
],
[
30.61014311,
-33.51923837,
-9.31442478
],
[
-30.61014311,
33.51923837,
9.31442478
],
[
-3.31486139,
-3.53446924,
4.10677612
],
[
3.31486139,
3.53446924,
-4.10677612
],
[
-3.30580816,
3.54369037,
-4.11444402
],
[
3.30580816,
-3.54369037,
4.11444402
],
[
-3.31486139,
-3.53446924,
-4.10677612
],
[
3.31486139,
3.53446924,
4.10677612
],
[
3.30580816,
-3.54369037,
-4.11444402
],
[
-3.30580816,
3.54369037,
4.11444402
]
] |
[] | null | null | null | null | null | null | 46.338739
| 26.728877
| null |
CO_9758031360270227055950629
|
9758031360270227055950629871717716928699276141316850775587450020753492709732018233941927971139390160145073405008031313185438558914907516083719958246535835
|
4071696739622934752572212050696841790490978126076689230813057020105486804768990817970756211210631706861455575730538596613797230749153265529306823115177688
|
[
[
6.30406673,
0,
0
],
[
0.00003137,
6.07043955,
0
],
[
0,
0,
10.77254358
]
] |
[
[
2.28493961,
3.5973368,
3.99653693
],
[
4.0191585,
2.47310263,
6.77600702
],
[
5.43686311,
2.47310472,
1.38969201
],
[
0.86723506,
3.59733502,
9.38285212
],
[
2.28492398,
0.56211715,
1.38973523
],
[
4.01917419,
5.50832246,
9.3828089
],
[
0.86721937,
0.56211494,
6.77596386
],
[
5.43687874,
5.50832474,
3.99658014
],
[
1.99528799,
2.13750489,
5.49714667
],
[
4.30881018,
3.93293454,
5.27539728
],
[
1.15680441,
2.13752944,
0.11090938
],
[
5.14729382,
3.93291005,
10.66163432
],
[
4.30879449,
0.8977147,
0.11087445
],
[
1.99530368,
5.17272472,
10.66166925
],
[
5.14727813,
0.89769022,
5.49718166
],
[
1.15681992,
5.17274927,
5.27536235
],
[
0.22906051,
3.69238547,
2.90993284
],
[
6.07503766,
2.37805402,
7.8626111
],
[
3.38109947,
2.37799752,
2.47637338
],
[
2.92299864,
3.69244197,
8.29617044
],
[
0.22904483,
0.65716563,
2.47633894
],
[
6.07505328,
5.41327386,
8.29620482
],
[
2.92298302,
0.65722213,
7.86264548
],
[
3.38111515,
5.41321729,
2.90989847
]
] |
[
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_3835"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3665111860070183413970550
|
3665111860070183413970550364020956922406189916768317585540597455742215141247614179771761035747474889562193920648935088223449337227445767743904317551126885
| 2025-04-16T16:49:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,914.327654
|
[
[
-0.70662228,
-31.21195338,
18.51539741
],
[
0.70662228,
31.21195338,
-18.51539741
],
[
3.17288489,
18.32291413,
-16.13283185
],
[
-3.17288489,
-18.32291413,
16.13283185
],
[
-0.70662228,
-31.21195338,
-18.51539741
],
[
0.70662228,
31.21195338,
18.51539741
],
[
-3.17288489,
-18.32291413,
-16.13283185
],
[
3.17288489,
18.32291413,
16.13283185
],
[
41.30211737,
40.51817149,
-3.91291486
],
[
-41.30211737,
-40.51817149,
3.91291486
],
[
-35.53711993,
30.4471635,
4.42102327
],
[
35.53711993,
-30.4471635,
-4.42102327
],
[
-41.30211737,
-40.51817149,
-3.91291486
],
[
41.30211737,
40.51817149,
3.91291486
],
[
35.53711993,
-30.4471635,
4.42102327
],
[
-35.53711993,
30.4471635,
-4.42102327
],
[
13.25449933,
1.79080172,
16.24908977
],
[
-13.25449933,
-1.79080172,
-16.24908977
],
[
14.09797012,
16.84097252,
-2.05990165
],
[
-14.09797012,
-16.84097252,
2.05990165
],
[
13.25449933,
1.79080172,
-16.24908977
],
[
-13.25449933,
-1.79080172,
16.24908977
],
[
-14.09797012,
-16.84097252,
-2.05990165
],
[
14.09797012,
16.84097252,
2.05990165
]
] |
[] | null | null | null | null | null | null | 57.990499
| 34.836048
| null |
CO_2439802928556274235020620
|
2439802928556274235020620461205629727391857080643173907389088472003526018994316653106619219552723309836010033999387939128540355030376533862708896639016954
|
11089207317549714923226560170715423447309172235117734314408679093601758440181014522781474274781484508198349346062892112901493125329024707222729137797627861
|
[
[
6.47171317,
0,
0
],
[
0.34421336,
6.87925363,
0
],
[
0,
0,
11.58656542
]
] |
[
[
2.54966518,
4.07663916,
4.29853313
],
[
4.26626108,
2.80261421,
7.28803242
],
[
5.72166738,
2.80261656,
1.49470334
],
[
1.09425895,
4.07663707,
10.09186234
],
[
2.37755864,
0.63701261,
1.49474978
],
[
4.43836762,
6.24224096,
10.0918159
],
[
0.9221524,
0.63701006,
7.28798592
],
[
5.89377393,
6.24224351,
4.29857963
],
[
2.16954135,
2.42230204,
5.91253565
],
[
4.6463849,
4.45695133,
5.6740299
],
[
1.30876106,
2.4223298,
0.11929018
],
[
5.50716526,
4.45692363,
11.46727504
],
[
4.47427836,
1.01732458,
0.11925261
],
[
2.3416479,
5.86192879,
11.46731261
],
[
5.33505872,
1.01729688,
5.91257329
],
[
1.48086748,
5.86195662,
5.67399227
],
[
0.44450237,
4.18435187,
3.12982043
],
[
6.37142395,
2.6949015,
8.45674519
],
[
3.60584169,
2.6948374,
2.66349919
],
[
3.21008463,
4.18441596,
8.92306617
],
[
0.27239583,
0.74472512,
2.66346221
],
[
6.54353049,
6.13452825,
8.92310314
],
[
3.03797809,
0.74478921,
8.4567821
],
[
3.77794824,
6.13446415,
3.12978339
]
] |
[
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_3741"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3682575966911907822096598
|
3682575966911907822096598633162231439024023873128300907242309052517094375653191043453416700728368660143354736802410481790749729472350589473029572092899706
| 2025-04-16T18:14:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.280106
|
[
[
-47.16935234,
38.48665403,
21.68543462
],
[
-14.77629936,
-41.92995425,
7.95754262
],
[
57.07547075,
27.42151643,
-12.72768281
],
[
-0.12929925,
-33.72530122,
-19.11482179
],
[
-14.3840641,
0.67700704,
1.14459961
],
[
-13.69144126,
1.68306531,
12.89608456
],
[
8.22657235,
-1.56204975,
-31.66164249
],
[
6.58390397,
-4.37102045,
-42.83179509
],
[
-2.67832829,
24.72840474,
22.29016251
],
[
4.58300939,
16.96946714,
32.9798072
],
[
-5.73587173,
-13.34270231,
22.34604925
],
[
-0.9329187,
32.16049495,
8.51990755
],
[
-4.28651875,
-11.13720696,
-19.09460944
],
[
2.63414652,
21.02745079,
19.49731837
],
[
0.79896004,
-73.89229208,
-5.13879079
],
[
-5.87337767,
1.89476718,
-21.46573588
],
[
-29.58126264,
17.10672109,
41.13118306
],
[
29.87158228,
-17.76995237,
-4.07668495
],
[
36.00916237,
19.94123539,
-23.45366641
],
[
-7.97744721,
-2.433142,
22.73575875
],
[
-27.49439723,
-10.19914586,
-1.76995263
],
[
50.37364379,
13.08622384,
-26.62164672
],
[
9.98148307,
-19.79631354,
-12.39891811
],
[
-31.42735627,
14.97608644,
7.17209957
]
] |
[] | null | null | null | null | null | null | 74.075072
| 37.918801
| null |
CO_2506910861905773599105965
|
2506910861905773599105965617092985743506716602035152825003696755430824365591267293499106852696662537122768869533011597858169872295868373736632947480914909
|
10193578544429267173520822103574658977681350842289805740757566505449980411574584833093773206401042695445832795422907489697317269850122714684155937242617915
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.899906,
6.71865699,
1.16037601
],
[
3.85686298,
2.97251001,
1.18468901
],
[
-0.06189098,
6.55418801,
1.23509801
],
[
0.035537,
2.81642801,
1.27717998
],
[
5.6959412,
2.72315624,
3.65625279
],
[
5.69490825,
-1.03762975,
3.66806879
],
[
1.92811922,
2.9224782,
3.66144481
],
[
1.87269521,
-0.82875179,
3.65377984
],
[
3.86639802,
4.80443999,
0.71312699
],
[
3.775545,
0.96521698,
0.68913901
],
[
-0.01815798,
4.66591102,
0.76759197
],
[
-0.07290798,
0.85102201,
0.74577701
],
[
5.65973722,
4.68523123,
4.08037782
],
[
5.65900024,
0.84355124,
4.05767781
],
[
1.92656323,
4.91110821,
3.99799583
],
[
1.92259721,
1.04392124,
4.12405479
],
[
3.79514922,
2.72812024,
3.1177808
],
[
3.72849723,
-0.78226976,
3.14440181
],
[
-0.06335278,
2.67552325,
3.28957381
],
[
-0.04986675,
-0.9673548,
3.16948782
],
[
5.706416,
6.68893898,
1.61428002
],
[
5.61433302,
2.72940503,
1.70962501
],
[
1.82023099,
6.80686698,
1.63304898
],
[
1.91670302,
2.77972401,
1.605089
]
] |
[
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_5305"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3687968828591546468854997
|
3687968828591546468854997283968320344529775912475308303946010061807746193317073066285803091126711593798494244039841542655345639602135735822707259394286844
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.166574
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
6.86151126,
11.94116926,
-7.51658483
],
[
-6.86151126,
-11.94116926,
7.51658483
],
[
-6.87180995,
-11.9456469,
-7.51284164
],
[
6.87180995,
11.9456469,
7.51284164
]
] |
[] | null | null | null | null | null | null | 15.695956
| 10.46193
| null |
CO_6785636313598625796221449
|
67856363135986257962214497502072835574499006473267805465108130757863444547689475258171632586894422865270510825180445466467835235232966228224910569018473
|
3491460366625921356513988783311487978847387715746832168157703735254218064018389359450759315714187620633742580199630306626897366659597844406128465248887846
|
[
[
3.34864199,
0,
0
],
[
2.46909206,
4.62954684,
0
],
[
-0.00001588,
-0.00007153,
5.42950692
]
] |
[
[
2.90885882,
2.31473754,
2.71475357
],
[
0,
0,
0
],
[
2.15550744,
0.90221651,
1.05813099
],
[
3.66221022,
3.72725869,
4.37137622
],
[
0.75334464,
1.41249228,
3.77288562
],
[
1.71573117,
3.216983,
1.65662153
]
] |
[
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_1183"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3690080693648814068637670
|
3690080693648814068637670983136108553675839333619328143445066781455793740596725386825337575727807966910317964497857492988630237501786504677702343610702061
| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,875.330003
|
[
[
7.13299001,
1.30016302,
53.59082936
],
[
-7.13299001,
-1.30016302,
-53.59082936
],
[
7.15638581,
-1.29623805,
-53.61498083
],
[
-7.15638581,
1.29623805,
53.61498083
],
[
7.14500955,
1.29792434,
-53.57843186
],
[
-7.14500955,
-1.29792434,
53.57843186
],
[
-7.132913,
1.29851891,
-53.60198848
],
[
7.132913,
-1.29851891,
53.60198848
],
[
14.62100887,
14.37996416,
-56.42181054
],
[
-14.62100887,
-14.37996416,
56.42181054
],
[
-14.60881409,
14.38974502,
-56.40693652
],
[
14.60881409,
-14.38974502,
56.40693652
],
[
-14.70073905,
-14.3878141,
-56.47137254
],
[
14.70073905,
14.3878141,
56.47137254
],
[
14.6694163,
-14.39478946,
-56.46412451
],
[
-14.6694163,
14.39478946,
56.46412451
],
[
-42.05124247,
14.46497661,
13.24089173
],
[
42.05124247,
-14.46497661,
-13.24089173
],
[
-42.08185147,
-14.46429088,
-13.26544184
],
[
42.08185147,
14.46429088,
13.26544184
],
[
-42.03700493,
14.4642,
-13.20321648
],
[
42.03700493,
-14.4642,
13.20321648
],
[
42.0568257,
14.46501171,
-13.20721818
],
[
-42.0568257,
-14.46501171,
13.20721818
]
] |
[] | null | null | null | null | null | null | 60.101055
| 53.51554
| null |
CO_2752117672889034858365221
|
2752117672889034858365221968470951105038857291614980603566699930159926710641241016194799541210476904466242431671198717697945602424296366797559905375703321
|
7748144579204063674899600234904528531887622607591812718183112175597994384874567468533016878249079925668225769075055888283199842854581003799910713205367473
|
[
[
9.6657178,
0,
0
],
[
0.00003005,
3.42908223,
0
],
[
0,
0,
15.37734178
]
] |
[
[
3.50337539,
2.03207084,
5.70488426
],
[
6.16237207,
1.39701106,
9.67245798
],
[
8.33606942,
1.39701217,
1.98372543
],
[
1.32967811,
2.03206987,
13.39361694
],
[
3.50336076,
0.31752979,
1.98378709
],
[
6.16238676,
3.11155225,
13.39355528
],
[
1.32966341,
0.31752862,
9.67239632
],
[
8.33608411,
3.11155342,
5.70494592
],
[
3.05927114,
1.20743804,
7.84693999
],
[
6.60647638,
2.22164393,
7.53040225
],
[
1.77366514,
1.20745196,
0.15831838
],
[
7.89208245,
2.22163001,
15.2190234
],
[
6.60646169,
0.50710274,
0.15826844
],
[
3.05928584,
2.92197916,
15.21907334
],
[
7.89206776,
0.50708889,
7.84698986
],
[
1.77367963,
2.92199308,
7.53035238
],
[
0.35119592,
2.08576219,
4.15380372
],
[
9.3145516,
1.34331971,
11.22353846
],
[
5.18406761,
1.34328792,
3.53491625
],
[
4.48167992,
2.08579404,
11.84242572
],
[
0.35118123,
0.37122108,
3.53486717
],
[
9.31456629,
3.05786089,
11.84247481
],
[
4.48166529,
0.37125286,
11.22358747
],
[
5.18408224,
3.05782904,
4.15375464
]
] |
[
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_4204"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3690486400788772173040447
|
3690486400788772173040447188756682157928638053236990850584621563315956439164982108103724613651749869018934453180751485085369332026419399480230872007063505
| 2025-04-16T16:49:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.68811
|
[
[
-32.55981742,
11.47717268,
-6.30903903
],
[
29.78174933,
13.2003269,
-7.10523548
],
[
6.84026352,
6.53767917,
4.8126988
],
[
23.68923973,
-41.01271421,
31.81936785
],
[
23.15767265,
8.83545622,
-6.39434537
],
[
8.25409612,
5.83321176,
35.960531
],
[
-10.83481145,
-28.03064494,
-26.32689135
],
[
37.67460396,
38.07370955,
-5.67715147
],
[
-21.40402127,
-7.34996707,
-4.5681283
],
[
-13.22503783,
-55.27239043,
44.40845327
],
[
-29.88912219,
15.78170701,
-28.12893627
],
[
-0.53096544,
-10.50546633,
25.25111451
],
[
24.24114541,
4.72526589,
-22.42191732
],
[
-15.67710481,
-25.63886533,
18.96561115
],
[
21.04291257,
33.85858123,
-17.45014294
],
[
-0.39223526,
-8.40567143,
14.4025692
],
[
29.67962391,
31.26992507,
-5.05006344
],
[
21.84456627,
-1.14147928,
-4.33294655
],
[
-31.74087606,
20.44194884,
-5.36072849
],
[
2.29469863,
1.00000646,
-11.27438391
],
[
7.67111966,
-12.53653589,
-24.56310945
],
[
10.92889128,
-11.80512567,
-3.38538459
],
[
-4.24102186,
-34.43794755,
-12.46582411
],
[
-21.90811383,
-3.14585119,
24.09348065
],
[
-23.7618476,
-1.69785552,
-16.00604448
],
[
-4.51030356,
21.4337976,
-2.37137841
],
[
18.34727539,
-24.87140982,
14.40636138
],
[
9.5059075,
-26.07491854,
-15.87199466
],
[
8.98374331,
-3.328903,
45.66891923
],
[
27.59003001,
-0.2373924,
-51.37814884
],
[
-40.39718395,
-21.40036923,
11.13258946
],
[
7.21391667,
10.94240799,
-6.80412054
],
[
-6.20999204,
28.9626262,
-3.24752872
],
[
-42.67671441,
-63.07444665,
50.98508092
],
[
-6.06181679,
51.48175756,
-22.29655718
],
[
-7.63564145,
24.17314797,
-11.71820325
],
[
20.10485855,
-26.4264491,
23.40141075
],
[
4.68428119,
-5.56619677,
-1.0097944
],
[
1.77603247,
24.50029631,
18.1348459
],
[
-24.25527084,
22.51075678,
-10.20134971
],
[
-37.54529083,
8.88945368,
-58.72813006
],
[
-1.40091018,
-3.90384748,
10.62513847
],
[
-8.93914167,
-3.50831012,
5.88986097
],
[
50.93717718,
8.39612159,
-4.74808781
],
[
-11.99546768,
26.33344712,
19.30170796
],
[
1.54890366,
0.71394051,
-4.06417561
]
] |
[] | null | null | null | null | null | null | 91.646965
| 34.892481
| null |
CO_1275582983913103110865306
|
12755829839131031108653066999793285297352283078869951487544363128545444886577097060450355929732418731793495436697220604093217948660644256468651417549270742
|
7351588345725010673024251506987241164976402998661290340928812718462864189393057838487070679029006931847551234151452829810553212450279132351914082729409798
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.57358298,
6.87471898,
6.89320298
],
[
4.37013502,
6.89124402,
2.53088497
],
[
4.46696302,
2.32779601,
6.94548803
],
[
4.18304699,
2.73403501,
1.97436302
],
[
1.55417501,
6.91326198,
6.980893
],
[
1.33095699,
7.14750102,
2.14981301
],
[
1.57273802,
2.41625597,
7.01409199
],
[
1.210345,
1.89358797,
2.52571502
],
[
2.85117998,
4.72771702,
4.58803597
],
[
3.09506402,
5.01238199,
9.15402499
],
[
3.157004,
9.290116,
4.64684498
],
[
2.98727998,
9.233031,
9.15324599
],
[
5.823526,
4.51999701,
4.66413801
],
[
0.15992398,
4.65090302,
9.219803
],
[
0.114979,
9.13369702,
5.02785201
],
[
5.869166,
0.152715,
9.24606199
],
[
4.28873703,
5.27106098,
5.68134798
],
[
4.31535099,
5.331879,
1.17627398
],
[
4.56409398,
0.79006899,
5.68718898
],
[
4.44782199,
1.04574299,
0.89057298
],
[
1.34741101,
5.412656,
5.68756898
],
[
1.44254999,
5.76007002,
0.83635798
],
[
1.57174899,
1.01695098,
5.65241399
],
[
1.57447901,
0.90484103,
0.83769198
],
[
4.582386,
8.30999802,
8.45401298
],
[
4.58519202,
8.30571899,
3.93397199
],
[
4.44042801,
3.87528602,
8.32839598
],
[
4.247785,
3.906214,
3.58518
],
[
1.50411802,
8.41175701,
8.12563902
],
[
1.38522099,
8.54680199,
3.89336701
],
[
1.73112199,
3.867728,
8.38105198
],
[
1.33695098,
3.51177602,
3.76380902
],
[
3.07735399,
6.059238,
7.77942401
],
[
2.86800602,
6.283328,
3.29673998
],
[
3.07442499,
1.24681198,
7.88363002
],
[
3.06062903,
1.34714298,
3.21409498
],
[
5.90668202,
6.07779498,
7.91391197
],
[
0.04629301,
6.08693699,
3.29887002
],
[
0.04857302,
1.35124098,
7.81317901
],
[
3.10346698,
7.69996498,
6.01825201
],
[
3.03317198,
7.99996,
1.71399501
],
[
3.02168899,
3.13451,
6.02282399
],
[
0.106463,
7.64091102,
6.004536
],
[
5.68137899,
7.89335598,
1.46822398
],
[
0.03665399,
3.03119598,
5.95619602
],
[
0.05085399,
3.13779101,
1.45145498
]
] |
[
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_7294"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3701608964248512946105436
|
3701608964248512946105436433583119938228272379991691350513544100550382526155330063262676349418590427539452779623872473451951227730046139240822149341228495
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.305668
|
[
[
29.90336681,
0.33285729,
24.89689737
],
[
-14.95536334,
10.19265322,
-6.16576837
],
[
22.37269138,
1.74412222,
-3.52494036
],
[
29.71792883,
-9.12895905,
11.94063048
],
[
-31.02075068,
-32.50463735,
-12.2572774
],
[
13.49152111,
5.0190977,
10.96238251
],
[
-22.76208604,
3.49165866,
-26.20833869
],
[
46.55187021,
36.14333791,
-27.86139665
],
[
-33.85551695,
-16.77850933,
-7.86239257
],
[
-15.10940863,
22.67232302,
-5.45853029
],
[
-5.74561749,
-18.54343166,
16.95206028
],
[
-6.40225137,
-18.63409701,
-13.72014737
],
[
30.9372773,
-23.73035722,
12.41419105
],
[
12.52785355,
19.78719038,
-19.16368419
],
[
18.06891244,
-1.5333997,
-9.97351421
],
[
-13.18850301,
1.51145916,
-1.26928136
],
[
-24.2647649,
22.95471598,
21.20895672
],
[
-7.58923461,
-39.78912594,
25.47913205
],
[
-8.83624672,
49.01945502,
-10.50458468
],
[
31.67011503,
60.50059458,
18.45647414
],
[
2.24640278,
-25.33446897,
14.31338007
],
[
17.76085696,
2.28199309,
25.72112807
],
[
16.70548866,
9.3480352,
-44.68402461
],
[
-7.24837336,
-1.00907384,
13.92262811
],
[
5.14094566,
34.09321031,
30.32946419
],
[
-36.54487157,
-2.13792486,
-36.29311536
],
[
2.90526826,
-28.26814238,
42.90501168
],
[
-15.64084291,
-27.07976645,
-56.84547331
],
[
-15.76920446,
68.63088351,
23.35552882
],
[
36.88309494,
65.49519087,
-41.63845908
],
[
5.69152887,
-53.5275335,
5.14244991
],
[
-46.66968136,
-24.45583481,
-23.89823406
],
[
4.9039451,
20.61039957,
-29.52543903
],
[
-3.77327501,
1.01898069,
12.38700333
],
[
8.50993077,
-11.94076354,
2.53876544
],
[
0.12920129,
-24.80452478,
33.30112768
],
[
-3.75981408,
10.52211752,
-15.74478034
],
[
-15.05361277,
15.81378515,
-63.89110715
],
[
6.84078136,
-14.78978831,
14.30789507
],
[
12.31703306,
-16.9978233,
-2.41120146
],
[
2.27713776,
4.07755953,
16.31724123
],
[
1.39694331,
6.91100333,
1.6360639
],
[
14.69535882,
-43.1584539,
19.4511216
],
[
-2.35559445,
-29.17178135,
39.05751952
],
[
3.15062271,
-25.34201088,
4.58876024
],
[
-46.25106983,
16.48774859,
17.31588332
]
] |
[] | null | null | null | null | null | null | 85.928715
| 38.172426
| null |
CO_1499451876103298868782833
|
1499451876103298868782833595305994656241041407811904680286049461475815158291724711630396061407477276473764133760843838101028044269023812501076332171664856
|
11442917027206953501879568293889400085584386178495052142341053902233570526163452326335481782978358634623677360615898581935993911211088885854957309082852184
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.39492702,
6.85289698,
6.93531898
],
[
4.57780502,
6.95340298,
2.35955601
],
[
4.403109,
2.46325199,
6.884583
],
[
4.22528799,
2.439036,
1.94662201
],
[
1.48900302,
7.07706398,
6.90492998
],
[
1.54612501,
6.96470801,
2.29397602
],
[
1.47876598,
2.33050301,
7.14778698
],
[
1.15813098,
2.04268398,
2.59893801
],
[
3.150901,
4.73185302,
4.64765599
],
[
2.95634401,
4.722439,
9.15759699
],
[
2.91086202,
9.27962199,
4.66915398
],
[
2.90246699,
0.04580198,
0.07716902
],
[
0.15548699,
4.65614299,
4.61787099
],
[
5.88061999,
4.654996,
0.05349903
],
[
5.87311398,
9.22412399,
4.89267501
],
[
5.90571199,
9.07995299,
9.09309098
],
[
4.64368198,
5.58518298,
5.49857597
],
[
4.56595103,
5.85479302,
0.72213898
],
[
4.36746997,
0.79667402,
5.66450199
],
[
4.38804402,
0.66051502,
0.90127802
],
[
1.70170502,
5.763861,
5.411848
],
[
1.40764699,
5.534954,
0.91036802
],
[
1.46846099,
0.85301902,
5.81842801
],
[
1.45746501,
0.859353,
0.86176298
],
[
4.426692,
8.22624398,
8.34071401
],
[
4.56142698,
8.40088501,
3.85688902
],
[
4.411859,
3.99802001,
8.13232798
],
[
4.66680702,
3.71347098,
3.870989
],
[
1.58259299,
8.11716499,
8.43278202
],
[
1.35422898,
7.99562398,
4.10946701
],
[
1.482974,
4.01756501,
8.297487
],
[
1.750611,
3.75613902,
3.78011598
],
[
2.937877,
6.07296401,
7.90620303
],
[
3.14414801,
5.962031,
3.05498302
],
[
2.969443,
1.615123,
8.02904502
],
[
2.91746599,
1.56110702,
2.93672302
],
[
0.058662,
6.04472902,
7.80446499
],
[
0.036598,
6.06741199,
3.36259699
],
[
5.87912898,
1.51367099,
7.91543098
],
[
3.01063299,
7.98298299,
6.10957302
],
[
2.932437,
7.88305898,
1.46615098
],
[
2.95627601,
3.21438301,
6.02350002
],
[
5.83678898,
8.09048398,
6.28764598
],
[
0.12379499,
7.96536102,
1.34685098
],
[
0.047849,
3.354618,
6.10671197
],
[
0.12056002,
2.99552101,
1.32998198
]
] |
[
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_7271"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3701377260519818483248369
|
3701377260519818483248369656334011783050069959468279933282433581862327760943487759907869708911475670490500112031149491599225800557179614889976835954113562
| 2025-04-16T18:59:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.218685
|
[
[
0.70379583,
32.32040294,
-20.91073109
],
[
6.57130346,
18.86365362,
14.09894945
],
[
22.36288929,
4.22015862,
-28.29952772
],
[
11.38121091,
-10.64400059,
26.70239161
],
[
0.05902095,
-10.6135105,
-22.24046771
],
[
-24.16432549,
0.49733407,
35.73121221
],
[
-3.37836024,
4.3007914,
-17.91809252
],
[
-4.82226278,
-10.77723869,
-23.20893482
],
[
3.54520876,
-23.51486318,
34.49466669
],
[
-5.7924091,
-5.82613136,
20.41300518
],
[
-9.59415919,
9.82200176,
-3.78815637
],
[
6.45069389,
-9.98954281,
-32.02359774
],
[
-4.18951479,
25.57083986,
23.01650052
],
[
7.500864,
17.57281676,
23.75834957
],
[
-2.42802762,
19.04257774,
34.0230999
],
[
-3.48533419,
-16.43282051,
-13.42707094
],
[
5.57158381,
-35.14254095,
-27.60823443
],
[
-14.95383814,
-5.42279984,
9.83455301
],
[
29.15607467,
5.87905152,
-36.6942082
],
[
0.65619985,
-4.39663398,
18.12664629
],
[
-10.37564244,
0.82157923,
-15.07167732
],
[
-10.77497198,
-6.15111803,
0.9913312
]
] |
[] | null | null | null | null | null | null | 47.234573
| 29.143555
| null |
CO_6216370644881583493931752
|
6216370644881583493931752582735897860687583842709671509825531042884120125086113040659212634195163122937853018095360041936353128195040640810532659130286547
|
8168271594740413486568026931617908087947661515627590371166087954480019546314928439272359011862860978308420170574676864968289671126293409925842454376450677
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.88857402,
3.23623898,
3.41513799
],
[
3.30579002,
2.23772501,
5.85620698
],
[
4.467124,
2.249831,
1.22298599
],
[
0.696777,
3.29595801,
8.06192301
],
[
1.87674802,
0.53098201,
1.22591699
],
[
3.31130299,
5.00113798,
8.05958701
],
[
0.71914903,
0.51723203,
5.84150897
],
[
4.46435201,
4.97422699,
3.46777901
],
[
3.44699203,
3.58095801,
4.47890502
],
[
0.92020198,
1.92534099,
0.04227698
],
[
4.24359101,
3.62291002,
9.15641402
],
[
3.509047,
0.83118199,
0.16079199
],
[
1.68020101,
4.65687299,
9.06783297
],
[
4.241945,
0.81311201,
4.67895699
],
[
0.95066402,
4.65151401,
4.49764398
],
[
0.15973898,
3.35713498,
2.55407098
],
[
5.00480201,
2.21995,
6.74599201
],
[
2.78238101,
2.13066499,
2.15327102
],
[
2.355583,
3.286223,
7.16970302
],
[
0.17094097,
0.60451098,
2.07200501
],
[
2.442522,
0.61093498,
6.71407903
],
[
2.791616,
4.898446,
2.46379498
]
] |
[
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_2108"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3701215650736763492398710
|
3701215650736763492398710172167530390399623384511189330693588464407219537977190737334418474897535850918974529125380659017030078988741400896535274002043460
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.104153
|
[
[
9.87660113,
23.23972559,
-15.69787009
],
[
-30.21874024,
-8.45441491,
-7.16533401
],
[
25.41701852,
-9.27043894,
78.78646312
],
[
-29.130398,
-26.52770703,
-22.50103197
],
[
-18.34884277,
7.77908001,
56.00716616
],
[
17.76110187,
4.87928288,
-8.02144013
],
[
10.37655185,
-24.57226063,
-46.45504094
],
[
11.58345383,
-4.7825728,
35.31802283
],
[
1.78856304,
10.12880469,
0.90305828
],
[
24.92437896,
-0.7715832,
-35.98570371
],
[
-34.54713923,
-3.63182315,
0.7491251
],
[
20.97057764,
5.87167043,
-38.03383045
],
[
1.00865397,
-3.57239647,
34.80997047
],
[
5.80545016,
4.69239699,
-45.205776
],
[
13.73919126,
0.85187312,
-10.8152217
],
[
7.48843847,
15.00973876,
-34.7433023
],
[
-47.9258656,
-25.29751428,
31.68759181
],
[
-0.71768371,
32.22611358,
3.94701481
],
[
15.82528006,
3.46741658,
-14.25703863
],
[
-22.80507159,
-17.54341105,
-26.44975402
],
[
-9.26225321,
35.85057659,
26.34026847
],
[
26.390726,
-19.57257091,
36.78265581
]
] |
[] | null | null | null | null | null | null | 83.302297
| 40.065548
| null |
CO_9009807001035705230005169
|
9009807001035705230005169757149865604304271958276436336118783865165197344504937994008818963736524665010289870589999763276508212581538008254330092421749096
|
5878335526521616060928309034510358527436601750856307799727077027031938595275131868660891082634759589290012221545842576313770350039226960275919857249104753
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.48239402,
3.202565,
3.61874597
],
[
4.29680999,
2.36410698,
5.88338499
],
[
4.08689602,
2.06198001,
1.43931201
],
[
1.15921801,
3.16716997,
8.16790001
],
[
1.57502301,
0.44734999,
1.137852
],
[
3.33755298,
5.188633,
7.961152
],
[
1.57013002,
0.43501598,
5.83576999
],
[
4.00188602,
4.96388999,
3.51887298
],
[
3.17593299,
3.27395202,
4.61797698
],
[
0.437686,
2.03858699,
0.36070801
],
[
4.687905,
3.644681,
7.36624199
],
[
3.262308,
0.75059898,
0.37389098
],
[
1.967693,
4.41545598,
9.18961597
],
[
3.33790901,
0.46711402,
5.04508599
],
[
0.47388998,
4.766695,
4.734722
],
[
4.82111601,
3.32436202,
2.77556098
],
[
0.94991402,
2.08501499,
5.002349
],
[
2.32534898,
1.881602,
2.312144
],
[
1.98067801,
4.344027,
6.884806
],
[
4.99561401,
0.74277499,
2.49458701
],
[
2.96490599,
1.319037,
7.11816602
],
[
2.16138098,
4.77199,
2.447398
]
] |
[
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_2448"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3709792836823158231781931
|
3709792836823158231781931016907190529229666526013924232015929892086291674098447123152926243459034133577494620436540359345182224969490327062538559708973923
| 2025-04-16T15:18:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.992642
|
[
[
11.7992276,
27.52354389,
2.92161876
],
[
39.98975276,
37.15406293,
-72.88832554
],
[
4.62132819,
1.65932665,
-47.31902476
],
[
15.1179862,
43.21289926,
25.10128835
],
[
34.90390308,
-50.59478365,
-28.72494672
],
[
-18.79001716,
-47.3453379,
48.82192757
],
[
-26.43255697,
-10.17821976,
-75.42372575
],
[
-25.5077821,
19.22354488,
111.8785475
],
[
-18.464723,
-71.67367158,
53.94474582
],
[
-6.58650646,
-7.07622189,
19.81500776
],
[
-14.01834497,
-21.15801619,
14.8321929
],
[
-8.72322803,
10.5395105,
-7.70086116
],
[
22.13350765,
61.94657498,
41.26833225
],
[
-27.96348696,
-13.35149649,
-40.22664148
],
[
7.16870631,
7.45502397,
12.87932833
],
[
20.90128602,
-59.69583443,
-68.53784615
],
[
13.62372382,
-22.15537118,
17.83218454
],
[
3.97801565,
52.73774588,
3.66828804
],
[
13.94481328,
12.04403619,
-2.82057771
],
[
10.72524889,
25.53136675,
-22.59672081
],
[
-15.85593096,
5.30892754,
48.41192164
],
[
-42.4236711,
-21.94775511,
19.55484922
],
[
5.85874828,
20.84012407,
-54.69156911
]
] |
[] | null | null | null | null | null | null | 116.348618
| 54.512217
| null |
CO_1248122741905151473942359
|
12481227419051514739423597413803209609145838356087764804682078779216624070909516961976585443583625954710298397117401533159413481608513078601378130691737777
|
4376625258839692034349639400849565093480929430691698581627176322601398549425292880082437778218954997853135101681421755797432667845262042098094448780355885
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.868034,
3.261276,
3.46633599
],
[
3.31430898,
2.225692,
5.83402101
],
[
4.34753597,
2.09674399,
1.54393897
],
[
0.83812199,
3.25729701,
7.78002097
],
[
1.85523998,
0.27239399,
1.34509602
],
[
3.369948,
5.20896102,
7.86106003
],
[
0.780669,
0.57231202,
5.93518599
],
[
4.53619401,
4.87541198,
3.363924
],
[
1.75217901,
1.95345898,
4.60115602
],
[
3.627666,
3.41124002,
4.311664
],
[
4.95034898,
2.81394702,
9.20331299
],
[
3.67628802,
0.39297301,
0.293693
],
[
1.771819,
4.394581,
8.99192202
],
[
4.31778801,
0.69947501,
5.05389198
],
[
0.93952399,
4.63495002,
4.55093398
],
[
0.15489902,
3.54102301,
2.52186001
],
[
5.09823899,
2.362163,
6.45786998
],
[
2.47180498,
1.93189501,
1.87897099
],
[
2.575216,
3.61045599,
6.90389199
],
[
0.16359202,
0.70307299,
2.319103
],
[
5.11977,
4.82565799,
7.04700401
],
[
2.45716302,
1.08008601,
7.05622397
],
[
2.66055197,
4.93529902,
2.78445899
]
] |
[
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_2540"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3705382949207262999487796
|
3705382949207262999487796561384695031475666868927081614413284091787014222568861234657320526668120929785861414912344957114411974923868413387131539242672719
| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -78,964.888885
|
[
[
-0.80135273,
0.1840804,
-0.14664298
],
[
-0.5247528,
0.77894334,
-0.530028
],
[
0.09349887,
-0.55953168,
0.6392477
],
[
0.22672309,
0.64199034,
-0.58918909
],
[
-0.22980152,
-0.32880661,
0.18190458
],
[
-0.88320975,
0.29239777,
0.66223779
],
[
-0.01872225,
0.08792978,
-0.15650084
],
[
-0.40021119,
-0.12313533,
0.27135956
],
[
0.23506284,
-0.3302899,
0.18589948
],
[
0.86943399,
0.30478113,
0.66191588
],
[
0.00457559,
0.08065373,
-0.16533039
],
[
0.40372336,
-0.12102264,
0.26069732
],
[
-0.0848236,
-0.56070694,
0.63663813
],
[
-0.20060588,
0.64049997,
-0.59205037
],
[
0.80613132,
0.17941392,
-0.14690883
],
[
0.51414635,
0.77353535,
-0.53029386
],
[
0.73183009,
0.7068182,
-0.03002123
],
[
0.48190739,
0.24029586,
0.03001416
],
[
0.51185161,
-0.26014466,
0.41227971
],
[
-0.06127378,
-0.36004528,
-0.8777038
],
[
-0.30257728,
-0.13113929,
-0.11988221
],
[
0.62631849,
0.21121913,
-0.278545
],
[
0.32240486,
-0.25415571,
-0.05131795
],
[
-0.14943459,
0.266889,
0.38941589
],
[
-0.52927234,
-0.26320893,
0.40198129
],
[
0.05668431,
-0.3648236,
-0.88885584
],
[
-0.72326667,
0.69196514,
-0.02896489
],
[
-0.47435133,
0.2494612,
0.02753058
],
[
0.31627603,
-0.11324971,
-0.12086862
],
[
-0.61150025,
0.20670667,
-0.27911154
],
[
-0.34731878,
-0.26113815,
-0.04823273
],
[
0.15221913,
0.28358237,
0.38889805
],
[
-0.44705151,
0.53827659,
0.16064976
],
[
0.38371374,
-0.15134456,
0.68265286
],
[
-0.39227716,
-0.6933853,
-0.63064918
],
[
-0.21124008,
-0.25582077,
0.26402745
],
[
-0.33580293,
-0.33867835,
-0.36821686
],
[
0.02178652,
-0.06598952,
0.32361522
],
[
0.61676157,
0.22309908,
-0.69277658
],
[
1.2326766,
0.54037568,
-0.41419675
],
[
0.39278792,
-0.68996401,
-0.63259425
],
[
0.21411578,
-0.25929104,
0.25049659
],
[
0.44214012,
0.53731821,
0.17160588
],
[
-0.37945298,
-0.14336183,
0.68708178
],
[
0.33864352,
-0.33629273,
-0.3652783
],
[
-0.02306682,
-0.05446631,
0.32395808
],
[
-0.6258148,
0.23253,
-0.70140314
],
[
-1.23665736,
0.54103338,
-0.4172262
],
[
-0.4580147,
-0.39084312,
-0.11727237
],
[
0.39245921,
0.01080238,
-0.37227462
],
[
-0.35268514,
0.5954156,
0.48721742
],
[
-1.71617885,
0.01521008,
-0.03859881
],
[
-0.24065967,
0.14357163,
-0.17078056
],
[
0.2109043,
0.36001017,
0.72756253
],
[
-0.17051444,
-0.66546996,
0.14113702
],
[
0.4703352,
-0.39404726,
-0.12109938
],
[
-0.39824517,
0.00540826,
-0.36536946
],
[
0.34457615,
0.60547647,
0.48779811
],
[
1.73022754,
0.00384796,
-0.03421913
],
[
0.1635671,
-0.66419673,
0.13717695
],
[
0.23329954,
0.13989863,
-0.17609059
],
[
-0.20722423,
0.36040202,
0.72911548
],
[
0.03047594,
-0.90254072,
-1.24315707
],
[
0.10156568,
0.04684032,
0.31282699
],
[
0.05527803,
0.04629473,
0.42686719
],
[
0.49263956,
-0.03451982,
-0.41010389
],
[
0.34060927,
-0.20541222,
0.44840174
],
[
0.24702632,
0.35238418,
0.55618032
],
[
-0.12170129,
-0.22932586,
-0.47279103
],
[
0.65699742,
-0.34311408,
0.15071489
],
[
-0.34252631,
-0.2186492,
0.44675082
],
[
-0.24919534,
0.35255208,
0.56568145
],
[
0.1184479,
-0.23837909,
-0.47811521
],
[
-0.65633972,
-0.34876017,
0.14115798
],
[
-0.05287825,
0.04883437,
0.42685304
],
[
-0.49541022,
-0.03743742,
-0.41330123
],
[
-0.04126443,
-0.91018059,
-1.23807779
],
[
-0.11122763,
0.04644167,
0.31132982
],
[
-0.04388788,
0.00529615,
-0.21206568
],
[
-0.80832102,
-0.20478963,
0.03607305
],
[
0.37877433,
0.35376244,
-0.24520044
],
[
-0.72682075,
0.1004394,
0.04459456
],
[
-0.21426953,
0.14675509,
0.77587199
],
[
-0.8873867,
-0.00688448,
0.0403338
],
[
-0.03517752,
-0.76211718,
0.10510588
],
[
-0.06390458,
0.37904019,
-0.08217893
],
[
-0.37578679,
0.358513,
-0.23807106
],
[
0.73882641,
0.10660305,
0.04905124
],
[
0.03812288,
0.00013306,
-0.20983407
],
[
0.81316247,
-0.19896857,
0.04190091
],
[
0.21676019,
0.14653821,
0.78054555
],
[
0.88044616,
-0.01725991,
0.03694054
],
[
0.05505408,
-0.75382669,
0.1076945
],
[
0.05844026,
0.38246828,
-0.08762202
]
] |
[] | null | null | null | null | null | null | 1.73057
| 0.718489
| null |
CO_4250536575639561968855933
|
4250536575639561968855933847935772654352544680002395104396321298492517662852537121100749280020442390343046964194804655678608824911190751493816994816303122
|
12384281219943900375510860301941497840017188444819486312904904093937884414925681653259720401985767072981894471716225692354299735911565382064559454745050894
|
[
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] |
[
[
7.19150072,
8.6876968,
3.27639387
],
[
7.10137974,
3.32587341,
3.48774532
],
[
1.79747128,
8.7707171,
3.46953644
],
[
1.84045646,
3.39916591,
3.48960174
],
[
8.37267677,
7.68779181,
5.74211216
],
[
8.54365834,
2.19309698,
5.83704283
],
[
3.3311326,
7.64123323,
5.79218229
],
[
3.16975041,
2.26208055,
5.84258784
],
[
9.74228334,
7.68763141,
1.11015666
],
[
9.57217789,
2.19330691,
1.20558487
],
[
4.43273155,
7.64080335,
1.16061525
],
[
4.59354847,
2.2621123,
1.21065698
],
[
5.9662964,
8.77047074,
8.10131427
],
[
5.92302763,
3.39924097,
8.12126581
],
[
0.5721836,
8.68780776,
7.90806122
],
[
0.66199847,
3.3262112,
8.11973016
],
[
7.04173014,
6.04133002,
1.1842988
],
[
7.01947361,
0.53501065,
1.19283189
],
[
1.89800872,
6.05093194,
1.22219584
],
[
1.91432278,
0.85988885,
1.34626994
],
[
8.47508347,
10.49415897,
8.07021393
],
[
8.49543331,
4.96327627,
8.04776389
],
[
3.48667957,
10.40371608,
7.92691273
],
[
3.289413,
4.94049157,
8.08500996
],
[
5.86551285,
6.0507401,
5.85377978
],
[
5.84903637,
0.86019449,
5.97802563
],
[
0.72207072,
6.04149584,
5.81603206
],
[
0.74442601,
0.53488883,
5.82472991
],
[
9.64024917,
10.49379006,
3.43850988
],
[
9.61923004,
4.9634869,
3.41636377
],
[
4.27806806,
10.4039158,
3.29480641
],
[
4.47392613,
4.9402603,
3.45337288
],
[
6.76960731,
7.47132702,
4.71633543
],
[
6.84637966,
1.92090246,
4.71822192
],
[
1.59849378,
7.4381571,
4.75691622
],
[
1.67752421,
1.87786054,
4.67927314
],
[
8.6214795,
9.127855,
4.54855735
],
[
8.73193857,
3.58336337,
4.53830329
],
[
3.48572779,
9.09755526,
4.54774977
],
[
3.57344617,
3.54234746,
4.51114051
],
[
6.16527764,
7.43799786,
0.12519271
],
[
6.08588697,
1.87786507,
0.04763268
],
[
0.99393391,
7.47125321,
0.08446414
],
[
0.91712904,
1.92074486,
0.08644677
],
[
9.4936902,
9.12784406,
9.18018488
],
[
9.38310186,
3.58326567,
9.17002868
],
[
4.27837355,
9.09766447,
9.17949074
],
[
4.19003337,
3.54246911,
9.14298791
],
[
8.72526393,
6.33468352,
0.077539
],
[
8.68965741,
0.83811369,
0.10285028
],
[
3.57698149,
6.34331444,
0.08713698
],
[
3.25109206,
0.58968663,
0.06334234
],
[
6.86649623,
10.15280216,
9.19142841
],
[
6.79814474,
4.67316846,
9.19941467
],
[
1.64583585,
4.69783006,
9.16203929
],
[
9.38973023,
6.33482214,
4.70931174
],
[
9.42554454,
0.83810735,
4.73451284
],
[
4.18664856,
6.34318184,
4.71896596
],
[
4.51266559,
0.58966118,
4.69506699
],
[
6.11770086,
4.69777283,
4.53030164
],
[
0.89735018,
10.15275184,
4.55971131
],
[
0.96532738,
4.67327904,
4.56762343
],
[
5.41818356,
8.99167486,
2.68836441
],
[
5.39578996,
3.38476015,
2.44681611
],
[
0.1544847,
8.85605412,
2.49885055
],
[
0.20045419,
3.35445233,
2.50166043
],
[
10.10423011,
7.59967276,
6.75189586
],
[
10.19411964,
2.14411448,
6.77863742
],
[
4.96320778,
7.66413037,
6.7815243
],
[
4.9336601,
2.20026333,
6.77370758
],
[
8.01097793,
7.59960935,
2.12022224
],
[
7.92112199,
2.14417427,
2.14684287
],
[
2.80049733,
7.66413783,
2.14971523
],
[
2.829643,
2.20012756,
2.14190456
],
[
7.60930768,
8.85609159,
7.13064916
],
[
7.56299679,
3.35442097,
7.13342477
],
[
2.34569932,
8.99195585,
7.32029605
],
[
2.36768758,
3.38488591,
7.07852689
],
[
5.39362177,
6.17016651,
2.16939849
],
[
5.30518725,
0.58052376,
2.0694999
],
[
0.23452263,
6.10336873,
2.13136254
],
[
0.15498772,
0.5916498,
2.12650727
],
[
10.24744429,
10.42308237,
7.20648976
],
[
10.13833879,
4.90545988,
7.12558337
],
[
5.10995206,
10.40328616,
7.07757538
],
[
4.97004081,
4.89114663,
7.11388528
],
[
7.52897966,
6.1033963,
6.7631334
],
[
7.60865087,
0.59184156,
6.75817444
],
[
2.36996945,
6.17025819,
6.80112951
],
[
2.45857708,
0.58046221,
6.70110289
],
[
7.86779253,
10.42299562,
2.57473542
],
[
7.97660133,
4.90545066,
2.49390918
],
[
2.65428277,
10.40332496,
2.44606009
],
[
2.79348909,
4.89113242,
2.48210299
]
] |
[
true,
true,
true
] |
O62Ti32
|
O31Ti16
|
A31B16
|
[
"O",
"Ti"
] |
[
0.6595744680851063,
0.3404255319148936
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 94
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7504"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3704619861113319320943228
|
3704619861113319320943228982446839413682605520342894761037032916163229187772311531561022909304899229953119617888447422355797105450996506941530060646149226
| 2025-04-16T16:47:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.754095
|
[
[
-0.04493035,
-0.02393432,
82.46819821
],
[
0.04493035,
0.02393432,
-82.46819821
],
[
0.00143431,
0.01060645,
-18.14617999
],
[
-0.00143431,
-0.01060645,
18.14617999
],
[
-0.06517073,
-0.00386891,
-46.01198433
],
[
0.06517073,
0.00386891,
46.01198433
]
] |
[] | null | null | null | null | null | null | 82.468214
| 48.875476
| null |
CO_9980667191107619994073052
|
9980667191107619994073052100152097201771410091049255821407624526241234762839367694792360309012730411457690531072508238088155990070906668250817389993550440
|
9803078612032318136302678614524066403592208643208656716768229995707334039336292811798757140605401577168528995252739447472023358547951595914051714678161520
|
[
[
4.51814019,
0,
0
],
[
-0.00000842,
3.69665995,
0
],
[
-2.25910024,
-1.84837222,
5.29490481
]
] |
[
[
-0.0001961,
2.77263274,
1.32372634
],
[
2.25922763,
-0.92434523,
3.97117863
],
[
0.00004661,
0.92415721,
0.86249679
],
[
2.25898481,
0.92413018,
4.43240825
],
[
-0.00002186,
-0.9241488,
3.50994908
],
[
2.25905316,
2.77243619,
1.7849559
]
] |
[
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_6975"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3708352094048750088266767
|
3708352094048750088266767347973130103876878792994545487044997389944363818681436555706738323517052165424378309252373660428061731954692647889785492462760647
| 2025-04-16T20:47:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.329675
|
[
[
0.01665119,
-0.01665119,
0
],
[
-0.01665119,
0.01665119,
0
],
[
0.00307842,
0.00154615,
-78.33957244
],
[
-0.00307842,
-0.00154615,
78.33957244
],
[
0.00154615,
0.00307842,
-78.33957244
],
[
-0.00154615,
-0.00307842,
78.33957244
]
] |
[] | null | null | null | null | null | null | 78.339573
| 52.234231
| null |
CO_1772080343523204889820970
|
1772080343523204889820970348859745463995798164395234600202104678826163739608270170434087444648976213979592862541718473570650742287129439658756098872740044
|
7949417472749365020887212027281841644766226819428121197428524497611570323444450426959263592945332974261678820272589104194379769152360702524001125446490409
|
[
[
3.78298662,
0,
0
],
[
1.78022244,
3.33793287,
0
],
[
-2.78164008,
-1.66898776,
4.99603713
]
] |
[
[
1.33507758,
2.5035782,
1.24900895
],
[
1.44649128,
-0.83463322,
3.74702757
],
[
0.44509481,
0.83447897,
0.81381352
],
[
2.33647388,
0.83446601,
4.18222305
],
[
-0.44505886,
-0.83445735,
3.31183209
],
[
3.22662748,
2.50340224,
1.68420443
]
] |
[
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_6722"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3703873540181732545016003
|
3703873540181732545016003958196842067818246107825714017731496258050456667301463293592434750989622705798145346192121386491804063355637322175970498497879667
| 2025-04-16T16:05:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.421637
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-2.45080763,
-4.88751079,
-6.86083968
],
[
2.45080763,
4.88751079,
6.86083968
],
[
2.45730734,
4.88105298,
-6.85475304
],
[
-2.45730734,
-4.88105298,
6.85475304
]
] |
[] | null | null | null | null | null | null | 8.772989
| 5.84648
| null |
CO_8250052233692505443412905
|
8250052233692505443412905744716593954900533116371187371599139806096550084861324591337499695329973515411022190202651324643275149111257313199445996872056751
|
1183365027946082396319478323921095313157671464366262342601087420016751393095694627005745682785349525283267542093416528124137506539952906952858234515136322
|
[
[
3.09415095,
0,
0
],
[
0.72314341,
4.79383487,
0
],
[
-0.00000454,
-0.00006293,
4.86184041
]
] |
[
[
1.90864463,
2.39688588,
2.43092015
],
[
0,
0,
0
],
[
1.68800445,
0.93423549,
0.94750105
],
[
2.12928481,
3.85953627,
3.91433919
],
[
0.2206382,
1.4626249,
3.37842224
],
[
0.50250022,
3.33114697,
1.48341801
]
] |
[
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_1466"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3692647593210806859971703
|
3692647593210806859971703734110318708969801372196602749364618293003114673436177977717772648508295685684016364919864271934555622718007705340419797449233642
| 2025-04-16T20:40:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.989835
|
[
[
-5.35270358,
16.16236328,
25.62802105
],
[
5.35270358,
-16.16236328,
-25.62802105
],
[
-5.31977209,
-16.16290914,
-25.59262666
],
[
5.31977209,
16.16290914,
25.59262666
],
[
-5.35270358,
16.16236328,
-25.62802105
],
[
5.35270358,
-16.16236328,
25.62802105
],
[
5.31977209,
16.16290914,
-25.59262666
],
[
-5.31977209,
-16.16290914,
25.59262666
],
[
89.04032019,
-6.82112167,
15.6332659
],
[
-89.04032019,
6.82112167,
-15.6332659
],
[
-89.04849204,
-6.81877088,
15.60215322
],
[
89.04849204,
6.81877088,
-15.60215322
],
[
-89.04032019,
6.82112167,
15.6332659
],
[
89.04032019,
-6.82112167,
-15.6332659
],
[
89.04849204,
6.81877088,
15.60215322
],
[
-89.04849204,
-6.81877088,
-15.60215322
],
[
-7.92887162,
2.6052796,
19.18957065
],
[
7.92887162,
-2.6052796,
-19.18957065
],
[
-7.87590248,
-2.60570627,
-19.18594664
],
[
7.87590248,
2.60570627,
19.18594664
],
[
-7.92887162,
2.6052796,
-19.18957065
],
[
7.92887162,
-2.6052796,
19.18957065
],
[
7.87590248,
2.60570627,
-19.18594664
],
[
-7.87590248,
-2.60570627,
19.18594664
]
] |
[] | null | null | null | null | null | null | 90.661771
| 47.441778
| null |
CO_7610803648734053403245988
|
7610803648734053403245988982336626793638550881208918519464291934503168060464061749453901906967352763986843870745460912492851449673798019119367150657746117
|
2534147747336861130360909023739129465398306715226550186459167635364422964125312626291288353806868310357068363463881984478911731997582936832602633110473915
|
[
[
7.16194758,
0,
0
],
[
0.00002397,
3.67008199,
0
],
[
0,
0,
10.82056472
]
] |
[
[
2.59587585,
2.17488726,
4.01435234
],
[
4.56609587,
1.49519489,
6.80621249
],
[
6.17672705,
1.4951962,
1.39588685
],
[
0.98524472,
2.17488612,
9.42467814
],
[
2.59586392,
0.33984632,
1.39593024
],
[
4.56610785,
3.33023594,
9.42463475
],
[
0.98523274,
0.33984491,
6.8061691
],
[
6.17673898,
3.33023735,
4.01439573
],
[
2.26681016,
1.29229831,
5.52165136
],
[
4.89516162,
2.37778384,
5.29891347
],
[
1.31422258,
1.29231308,
0.11140377
],
[
5.84774925,
2.37776907,
10.70916073
],
[
4.89514963,
0.54274285,
0.11136868
],
[
2.26682209,
3.12733931,
10.70919588
],
[
5.84773732,
0.54272808,
5.52168645
],
[
1.31423435,
3.12735413,
5.29887837
],
[
0.26022481,
2.23235195,
2.92290447
],
[
6.90174691,
1.43773026,
7.89766036
],
[
3.84120756,
1.437696,
2.48741233
],
[
3.32076416,
2.23238621,
8.33315234
],
[
0.26021287,
0.3973109,
2.48737778
],
[
6.9017589,
3.27277125,
8.33318689
],
[
3.32075223,
0.39734516,
7.89769485
],
[
3.84121955,
3.27273699,
2.92286992
]
] |
[
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_4057"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3693888819318825378619491
|
3693888819318825378619491765570353070825192970483129698237214184232154537362991360948242109972456159203910499979338980344386082060899921230140148687821660
| 2025-04-16T18:45:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,916.040527
|
[
[
-4.23387153,
-41.57780082,
19.44350948
],
[
4.23387153,
41.57780082,
-19.44350948
],
[
4.8369972,
2.85580421,
-12.04653393
],
[
-4.8369972,
-2.85580421,
12.04653393
],
[
-4.23387153,
-41.57780082,
-19.44350948
],
[
4.23387153,
41.57780082,
19.44350948
],
[
-4.8369972,
-2.85580421,
-12.04653393
],
[
4.8369972,
2.85580421,
12.04653393
],
[
45.98355116,
48.60288652,
-10.74812006
],
[
-45.98355116,
-48.60288652,
10.74812006
],
[
-28.77541812,
18.07334817,
14.50589818
],
[
28.77541812,
-18.07334817,
-14.50589818
],
[
-45.98355116,
-48.60288652,
-10.74812006
],
[
45.98355116,
48.60288652,
10.74812006
],
[
28.77541812,
-18.07334817,
14.50589818
],
[
-28.77541812,
18.07334817,
-14.50589818
],
[
13.17023573,
22.4384847,
31.29160655
],
[
-13.17023573,
-22.4384847,
-31.29160655
],
[
15.60899552,
32.62647144,
11.04076246
],
[
-15.60899552,
-32.62647144,
-11.04076246
],
[
13.17023573,
22.4384847,
-31.29160655
],
[
-13.17023573,
-22.4384847,
31.29160655
],
[
-15.60899552,
-32.62647144,
11.04076246
],
[
15.60899552,
32.62647144,
-11.04076246
]
] |
[] | null | null | null | null | null | null | 67.766139
| 40.435061
| null |
CO_4037839757503874251466484
|
403783975750387425146648467235497810640713029463251493222679886077536938560284919314079554015160357771838111236445687129222672112890080667055316827846874
|
3259255848020366817632898472876907821987402632757414244223934801456179270409729074537639007380443406719315331096414907735683074962203038685720615296960547
|
[
[
6.43596079,
0,
0
],
[
1.02175886,
6.7731739,
0
],
[
0,
0,
11.55166724
]
] |
[
[
2.93821957,
4.01377651,
4.28558619
],
[
4.51950001,
2.75939719,
7.26608131
],
[
5.96686628,
2.75939948,
1.49020136
],
[
1.49085331,
4.01377449,
10.06146627
],
[
2.42734028,
0.62718968,
1.49024769
],
[
5.03037931,
6.14598422,
10.06141995
],
[
0.97997399,
0.6271872,
7.26603499
],
[
6.4777456,
6.1459867,
4.28563252
],
[
2.39680086,
2.38494959,
5.89472743
],
[
5.06091871,
4.38822412,
5.65694001
],
[
1.54077858,
2.38497697,
0.11893088
],
[
5.91694107,
4.3881968,
11.4327363
],
[
4.5500394,
1.00163709,
0.11889341
],
[
2.90768017,
5.77153661,
11.43277376
],
[
5.40606176,
1.00160977,
5.89476496
],
[
2.05165775,
5.771564,
5.65690254
],
[
0.85532499,
4.11982831,
3.12039357
],
[
6.60239458,
2.65334534,
8.43127394
],
[
3.85208412,
2.65328234,
2.65547693
],
[
3.60563545,
4.1198913,
8.89619038
],
[
0.34444568,
0.73324128,
2.65543999
],
[
7.11327389,
6.03993236,
8.89622725
],
[
3.09475614,
0.73330428,
8.43131075
],
[
4.36296343,
6.03986937,
3.12035669
]
] |
[
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_3055"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3698957307481909805112233
|
3698957307481909805112233217982016735360576028281638343565676616786496721548477221176147187410840420040960772063261476227166495211505393993056670850930840
| 2025-04-16T15:44:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.490419
|
[
[
-0.98320126,
36.88053435,
-15.24156943
],
[
-15.15202329,
-44.79940824,
-3.15975295
],
[
6.44470494,
17.18861322,
-26.98774381
],
[
21.15058612,
-48.92748108,
-4.78617586
],
[
1.0899654,
-32.98992385,
22.57897817
],
[
36.55366574,
68.35771875,
6.32622901
],
[
-2.96776655,
-28.7034821,
17.97609222
],
[
-26.43322855,
54.61445558,
13.41309926
],
[
7.91154178,
9.2304899,
26.50327583
],
[
34.65642886,
24.52717627,
24.54552082
],
[
-9.61807256,
0.42108123,
-11.83690285
],
[
-25.47981777,
7.97668447,
-6.11594731
],
[
-3.64495536,
-53.97979028,
-51.37356617
],
[
0.28907445,
13.10920658,
5.60135333
],
[
-24.86298627,
-63.02575215,
-58.68930731
],
[
-8.87719631,
34.43259535,
5.79045015
],
[
-10.86905154,
9.81730725,
15.95334092
],
[
20.97693721,
11.85435868,
-9.1438962
],
[
22.22549546,
20.74624017,
-11.40282247
],
[
-13.70327903,
-21.05845844,
26.63876676
],
[
-9.66501791,
-48.51525035,
35.24897611
],
[
-17.44275477,
13.88662499,
-7.87287984
],
[
18.50338467,
-21.37528741,
40.23134987
],
[
-0.10244026,
40.33173322,
-34.19686801
]
] |
[] | null | null | null | null | null | null | 89.637315
| 42.737978
| null |
CO_1163602858019447825104377
|
11636028580194478251043770566206245953949731463216289313586676437380922804585583865626246594144207552187920649338528843416715031239577759991931249714122755
|
13019165863466495615136747803410169519601055715127024433066049140758800254805605957895015071153972684702730305274490367883199254897283321374047106322803585
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.444085,
6.93462201,
2.33163302
],
[
4.458461,
2.34340298,
2.330238
],
[
1.46034199,
6.983823,
2.34855499
],
[
1.49592699,
2.41525599,
2.34704102
],
[
2.97073499,
4.69424899,
4.57142103
],
[
2.94170999,
9.207375,
4.645477
],
[
5.923497,
4.67211801,
4.61991398
],
[
0.03979799,
0.01452502,
0.02361898
],
[
4.42350302,
5.63122701,
0.73772701
],
[
4.36610401,
0.87863802,
0.85786702
],
[
1.51936499,
5.59349201,
0.90783802
],
[
1.54597398,
0.88459201,
0.93687303
],
[
4.49792503,
8.43627601,
3.830207
],
[
4.48017298,
3.67229802,
3.81373901
],
[
1.486907,
8.388317,
3.867864
],
[
1.50862602,
3.63976299,
3.84807901
],
[
2.96762602,
5.94793298,
3.06430099
],
[
2.86846402,
1.375557,
3.23317298
],
[
5.854878,
5.95335201,
3.17914801
],
[
0.07090203,
1.42509201,
3.155163
],
[
2.951709,
7.968949,
1.47768
],
[
3.07058301,
3.28164001,
1.466213
],
[
5.86998199,
7.85171999,
1.36561302
],
[
5.914514,
3.21778498,
1.50515499
]
] |
[
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_187"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3695071128686665142563915
|
3695071128686665142563915809585681940158416857071322584514757268730868838897147717763488862350639288834599839764610381752361119097765548469466708383265653
| 2025-04-16T16:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,037.522279
|
[
[
5.57082134,
4.62387491,
10.47978967
],
[
-2.31812219,
20.42405219,
-2.8552306
],
[
-4.53950628,
6.50662254,
5.8188202
],
[
26.48497345,
-18.64016977,
-9.66650121
],
[
-11.83027742,
-2.07665788,
-14.77965751
],
[
1.66692488,
-7.78612531,
-23.94281474
],
[
15.23101876,
12.2796868,
-14.38415498
],
[
-17.94379013,
13.60393815,
-48.94172569
],
[
-5.41562175,
-29.04313272,
43.76462998
],
[
-30.17042371,
-0.8301285,
13.35401517
],
[
-8.57502476,
50.08279217,
-8.3078699
],
[
-20.32375292,
0.01221546,
-4.20288483
],
[
3.46985118,
-46.17319356,
-25.31298313
],
[
28.94896935,
-10.63255466,
15.19089475
],
[
-0.90674542,
19.10705593,
18.1942587
],
[
-6.90514036,
42.54132144,
0.94908035
],
[
8.26810971,
12.02428563,
-31.42362042
],
[
10.67307024,
9.90524411,
-41.75890075
],
[
-4.00924017,
-49.66583891,
-18.49733966
],
[
-13.4289039,
1.17327061,
-12.93760777
],
[
10.3745578,
-31.16937382,
-2.16509162
],
[
10.97445131,
-25.29044802,
14.08422238
],
[
-2.30358397,
-54.36814982,
-18.35386599
],
[
11.97435981,
-1.71361118,
-3.3421193
],
[
-15.47947259,
39.70338585,
9.82389077
],
[
2.15086088,
54.62222144,
17.18174969
],
[
-2.8076904,
26.80663679,
-10.14146806
],
[
6.49732441,
-39.3338887,
-47.04525835
],
[
-6.75391472,
-2.39648119,
5.77146912
],
[
-7.60004406,
24.34107379,
3.73280814
],
[
-11.78103026,
14.24352872,
17.81799598
],
[
-9.7169239,
15.51110283,
31.93671015
],
[
3.59552615,
-33.18044791,
9.12188599
],
[
-10.99011608,
-42.54175519,
11.24492949
],
[
14.32070538,
25.20158761,
-7.94097524
],
[
3.61205163,
3.63268384,
47.80997122
],
[
30.10357377,
0.75231537,
-1.56657636
],
[
32.34714302,
-16.48313109,
-11.45895412
],
[
-3.61086222,
-19.74996275,
3.67666261
],
[
-11.93429893,
-19.32604119,
23.0796704
],
[
-8.78856665,
27.55819677,
1.38242603
],
[
-6.43691813,
16.79590911,
21.6433729
],
[
-8.89742254,
-7.98498204,
14.99871978
],
[
20.30004935,
-10.1024706,
31.16018046
],
[
-2.21736795,
13.52376035,
-7.53752481
],
[
-10.87957391,
13.51177563,
-5.65502915
]
] |
[] | null | null | null | null | null | null | 61.665439
| 32.947734
| null |
CO_7310932157118357632948081
|
7310932157118357632948081354313389080883044359934516165709637001121834864579822135356213111671536535444461312398171794018359455304090897456448423546329005
|
12606815948415378927833200560129452950269663389413246999582422012606777648653775760043677551726264467393544987819746123605699630931592699059663529234089116
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.89326745,
4.83897643,
6.23256165
],
[
3.76143402,
6.69189401,
1.33775099
],
[
1.90717645,
0.77468946,
6.02105162
],
[
3.75356102,
2.790399,
1.14693401
],
[
-1.87097157,
4.74923046,
6.16266861
],
[
-0.06226897,
6.73068201,
1.30688598
],
[
-1.90125856,
0.97536744,
6.03485161
],
[
0.04524402,
2.92605401,
1.10349099
],
[
3.85668846,
1.03812046,
8.37608861
],
[
5.71574799,
2.87785898,
3.45704899
],
[
3.81428845,
-2.88548654,
8.54218661
],
[
5.74420402,
-0.94776497,
3.71327
],
[
0.04169245,
1.01262946,
8.44171765
],
[
1.82541201,
2.77525998,
3.49750702
],
[
-0.00976655,
-2.94088754,
8.59586862
],
[
1.92401403,
-1.16977298,
3.67724202
],
[
1.67662144,
-1.01698956,
5.72528863
],
[
3.54683999,
0.90963701,
0.91038601
],
[
-1.91663354,
2.98400247,
5.70943062
],
[
0.04023202,
4.80403798,
0.772687
],
[
-1.85412754,
-0.87957758,
5.65395861
],
[
-0.04053101,
1.01718001,
0.78161401
],
[
3.74304447,
2.94852245,
8.97037863
],
[
5.56665098,
4.74795302,
3.99974597
],
[
4.04565342,
-0.98603454,
8.85410961
],
[
5.713997,
0.92190498,
4.00134398
],
[
0.16430345,
2.71500542,
9.07310861
],
[
1.86297899,
4.64945102,
4.27700702
],
[
0.01756847,
-0.85362953,
8.92072461
],
[
1.88538001,
0.95627198,
4.05879501
],
[
1.99012546,
0.87191445,
7.96424763
],
[
3.83960403,
2.74188302,
3.06592403
],
[
1.85253647,
-2.58152655,
8.16554862
],
[
3.75873802,
-0.70632002,
3.25014899
],
[
-1.90117754,
0.90625843,
8.0489316
],
[
-0.01885898,
2.81382499,
3.009388
],
[
-1.91906357,
-2.98110554,
8.11597963
],
[
-0.05699599,
-0.87099501,
3.29496998
],
[
3.78900045,
4.91831846,
6.51306565
],
[
5.685013,
6.77240701,
1.55645402
],
[
3.83884042,
0.75671146,
6.39127963
],
[
5.69728198,
2.825497,
1.42992498
],
[
0.02049943,
4.65545046,
6.51086263
],
[
1.83857,
6.53653,
1.60113499
],
[
0.03363747,
1.01166942,
6.46440262
],
[
1.92930998,
2.94131199,
1.58458497
]
] |
[
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_7658"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3696964002347113482051677
|
3696964002347113482051677295864081372295900558466644306447837378381117851008888471121600394481662384098169780523878133397864785295401249835464687917445476
| 2025-04-16T16:08:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,894.993983
|
[
[
-8.85175748,
-51.29030287,
8.30050976
],
[
8.85175748,
51.29030287,
-8.30050976
],
[
1.17073805,
-35.56592399,
7.90805736
],
[
-1.17073805,
35.56592399,
-7.90805736
],
[
-8.85175748,
-51.29030287,
-8.30050976
],
[
8.85175748,
51.29030287,
8.30050976
],
[
-1.17073805,
35.56592399,
7.90805736
],
[
1.17073805,
-35.56592399,
-7.90805736
],
[
46.95689454,
51.78919724,
-20.98867702
],
[
-46.95689454,
-51.78919724,
20.98867702
],
[
-1.93374395,
-26.5096286,
46.37436625
],
[
1.93374395,
26.5096286,
-46.37436625
],
[
-46.95689454,
-51.78919724,
-20.98867702
],
[
46.95689454,
51.78919724,
20.98867702
],
[
1.93374395,
26.5096286,
46.37436625
],
[
-1.93374395,
-26.5096286,
-46.37436625
],
[
16.83478084,
80.15957687,
75.25824869
],
[
-16.83478084,
-80.15957687,
-75.25824869
],
[
11.78666927,
58.64576228,
51.66873461
],
[
-11.78666927,
-58.64576228,
-51.66873461
],
[
16.83478084,
80.15957687,
-75.25824869
],
[
-16.83478084,
-80.15957687,
75.25824869
],
[
-11.78666927,
-58.64576228,
51.66873461
],
[
11.78666927,
58.64576228,
-51.66873461
]
] |
[] | null | null | null | null | null | null | 111.232961
| 67.646378
| null |
CO_1004187859370363490187767
|
10041878593703634901877677983530328304446630896680559227658876233012859083684489547234012036692294139585334058118368044054528183631836109338033697151755168
|
10316977918781083534427230389563353776857745247822642616105825808155938558458887945049199245952036341143613739912870296215178399588920000081729141912659081
|
[
[
6.89669807,
0,
0
],
[
3.1439477,
6.63277612,
0
],
[
0,
0,
12.68465761
]
] |
[
[
4.36282177,
3.93057695,
4.70591747
],
[
5.67782377,
2.70219908,
7.97874021
],
[
7.22880471,
2.70220132,
1.6363607
],
[
2.81184095,
3.93057496,
11.04829718
],
[
2.79084808,
0.61418899,
1.63641154
],
[
7.24979751,
6.01858724,
11.04824635
],
[
1.23986709,
0.61418655,
7.97868937
],
[
8.80077856,
6.01858967,
4.70596838
],
[
3.28988584,
2.3355132,
6.47288369
],
[
6.75075969,
4.29726283,
6.21177406
],
[
2.37259096,
2.33553999,
0.13059568
],
[
7.66805467,
4.29723616,
12.55406173
],
[
5.17878598,
0.98087474,
0.13055447
],
[
4.86185958,
5.65190135,
12.55410286
],
[
6.09608094,
0.980848,
6.47292483
],
[
3.94456455,
5.65192811,
6.21173285
],
[
2.16290015,
4.03443047,
3.42644248
],
[
7.87774532,
2.59834558,
9.25821526
],
[
4.93052678,
2.59828385,
2.9159267
],
[
5.11011876,
4.03449218,
9.76873077
],
[
0.59092642,
0.71804231,
2.91588618
],
[
9.44971905,
5.91473373,
9.76877129
],
[
3.53814502,
0.71810402,
9.25825565
],
[
6.50250051,
5.91467201,
3.42640197
]
] |
[
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_3462"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3696486728057484512624652
|
369648672805748451262465203508739485985244710676601394086639927493959352775648464043898351158110030609265581683044116291330128464277855809913358473924484
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.699472
|
[
[
37.72848278,
19.95738998,
0.75944475
],
[
-95.20547984,
-11.13614354,
-50.87623211
],
[
-18.89876828,
50.29218542,
29.12587139
],
[
25.06047154,
-38.10431147,
60.72347651
],
[
37.21665211,
25.17815698,
37.46528772
],
[
46.23175301,
-15.32197826,
3.74819318
],
[
-30.57667963,
-25.10630449,
-3.15079061
],
[
-42.71341713,
20.29082116,
22.57348583
],
[
21.96499406,
-12.3902638,
12.24043737
],
[
31.93330301,
62.87632436,
26.1469947
],
[
-21.61772426,
-20.44855332,
-30.00850045
],
[
-30.05922383,
-32.22533697,
-13.85700241
],
[
-41.57160914,
-10.71725908,
-3.36729201
],
[
-40.1633946,
7.0411143,
-104.54910053
],
[
19.40255988,
-18.06491046,
-83.36051725
],
[
52.20189682,
-36.9589143,
12.49354353
],
[
-13.94391095,
-25.35307911,
-32.44219511
],
[
-25.66012015,
21.73440913,
-3.61065242
],
[
-26.92541341,
22.23121856,
-29.58872074
],
[
12.03028846,
22.17681511,
16.35029191
],
[
-13.67499987,
19.28844975,
13.99997946
],
[
58.15377335,
-23.93760948,
26.80231998
],
[
14.39096953,
10.87582391,
27.76444139
],
[
44.69559653,
-12.17805091,
64.61722149
]
] |
[] | null | null | null | null | null | null | 112.219383
| 56.204635
| null |
CO_8214369379034440037157286
|
8214369379034440037157286435516212153517924432234268458279899320458484443635670530020862468910583023733671981527444366392395310951011119324974315881852583
|
766603828559579999065822898380119454881742656017654992357662595015777241997336816541579076064498868169508226208997672240512905903896909459432824034531354
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.67929798,
6.52865399,
1.31513099
],
[
3.87662098,
2.88291898,
1.25418898
],
[
-0.00502401,
6.58955102,
1.14336503
],
[
0.04398802,
2.98743302,
1.10488601
],
[
5.7716172,
2.89374822,
3.54236882
],
[
5.71235422,
-0.96477675,
3.68759283
],
[
1.8832052,
2.9533422,
3.63468781
],
[
1.87618423,
-1.01577579,
3.6767338
],
[
3.66714098,
4.71574698,
0.71453799
],
[
3.51196298,
0.82214099,
0.794948
],
[
0.00630499,
4.82562899,
0.75695101
],
[
0.16613202,
1.00317899,
0.79649198
],
[
-1.43654975,
4.74273523,
4.03961281
],
[
-1.57586477,
0.9617742,
4.2137388
],
[
1.5594472,
4.73793623,
4.32226681
],
[
1.66263423,
0.97264223,
4.02455984
],
[
3.84577323,
3.09512223,
3.34340383
],
[
3.85462922,
-1.25587478,
3.37656181
],
[
0.03597924,
2.6875062,
3.2224908
],
[
-0.03299579,
-1.06683679,
3.07767584
],
[
5.67935901,
6.53580201,
1.53712
],
[
5.60126102,
3.10771601,
1.495229
],
[
1.86409502,
6.38793502,
1.693466
],
[
1.81640499,
3.11413901,
1.46265698
]
] |
[
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_4657"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3713154327920020972185915
|
3713154327920020972185915496819629061979352991714692709457026103169717006863217231684507466711712733479500075441679497684302025926938893901872248398375752
| 2025-04-16T17:12:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.232966
|
[
[
25.06483026,
-4.06495195,
31.83941937
],
[
-28.79651919,
-11.91610132,
4.83101532
],
[
-7.98469523,
-9.94555696,
0.05898612
],
[
34.30733998,
-25.50604683,
-9.72079282
],
[
-36.62305532,
-124.22003271,
45.46962168
],
[
1.19499428,
103.71347969,
-8.74160742
],
[
35.38484474,
-91.45718869,
-7.75867882
],
[
19.47668615,
124.5841567,
-29.23374793
],
[
-22.71839408,
43.74603372,
41.32666068
],
[
21.62898134,
-17.85342547,
-6.27413445
],
[
2.90954316,
10.20253911,
10.75170897
],
[
-8.41934243,
-41.22806131,
10.72547284
],
[
-23.77266412,
12.14514717,
-31.10033391
],
[
48.00970252,
53.80470025,
32.47098503
],
[
13.39345345,
-50.66647504,
-14.94762551
],
[
-56.54709393,
8.89790527,
6.26820862
],
[
-14.71014902,
71.64320245,
-47.32083676
],
[
-24.35808199,
-29.92344609,
6.6381115
],
[
13.52397722,
-50.37180376,
10.11097117
],
[
-9.37739873,
4.28469287,
-46.44370685
],
[
-26.87243719,
3.03986366,
18.5767901
],
[
7.25043734,
2.28283283,
-5.09731656
],
[
-0.43598328,
8.55959073,
-1.08928675
],
[
38.47103116,
10.24893888,
-11.33988362
]
] |
[] | null | null | null | null | null | null | 137.256516
| 54.196667
| null |
CO_2592417088396906966483741
|
2592417088396906966483741626652267737195395770312700212295625506658487961633296445283678837271662333431171584150595498598552506498945144091628077643461170
|
3891526506172032793152631811475371731217115491654163044588928241770712591935867778733695902511993777572658034634110010696554669956741569231062610121659350
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43052901,
6.92547698,
2.140829
],
[
4.446344,
2.373522,
2.36473099
],
[
1.48503202,
6.89776201,
2.41350801
],
[
1.43891999,
2.39832703,
2.36900399
],
[
2.99965198,
4.93238902,
4.64213202
],
[
3.01093298,
9.07372198,
4.61425401
],
[
5.91556601,
4.66161601,
4.51164199
],
[
5.917152,
9.08439199,
0.21034902
],
[
4.626488,
5.57193,
0.78015099
],
[
4.31083102,
0.78100598,
0.94291702
],
[
1.42122298,
5.64741099,
0.87790897
],
[
1.44457298,
0.96845099,
0.91234799
],
[
4.52620399,
8.19692502,
3.86190599
],
[
4.28178898,
3.72087702,
3.70242202
],
[
1.42318099,
8.54477698,
3.679643
],
[
1.68102499,
3.90508701,
3.715704
],
[
3.11019399,
5.93719099,
3.14482001
],
[
3.00191797,
1.50587499,
3.21300699
],
[
5.92226698,
6.24538298,
3.23916898
],
[
0.02410101,
1.615658,
3.452817
],
[
3.009934,
7.707493,
1.30166898
],
[
2.90323499,
3.35843501,
1.44056499
],
[
0.07269498,
7.78268898,
1.47040302
],
[
5.77665798,
3.30119099,
1.36592502
]
] |
[
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_232"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3716500467971113507754130
|
3716500467971113507754130526906893429207358668368533062068089192949361019590906795106732271130474174245041621916580431206767529507513974654084905306942845
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.713822
|
[
[
14.09725636,
64.66034691,
-5.58959257
],
[
12.58492263,
-45.4478142,
-20.53066939
],
[
-8.31858112,
-24.58551176,
1.09910244
],
[
-1.98236825,
19.34875835,
8.05235689
],
[
-13.25635351,
-11.27935135,
17.82504128
],
[
-2.62545004,
14.53652106,
1.43692744
],
[
21.91726502,
7.53908511,
7.01559165
],
[
0.68898467,
-6.34402771,
60.02159064
],
[
4.12113258,
-36.17135829,
-14.82142563
],
[
2.69793899,
25.0677827,
-12.39255146
],
[
-6.47304015,
40.31304607,
42.57505077
],
[
13.16118931,
-65.7973344,
37.92736726
],
[
5.30377832,
-8.18860348,
1.26708458
],
[
-3.20842623,
-24.37483114,
-84.79507975
],
[
-7.86973856,
21.14310027,
-20.54725065
],
[
-1.38099172,
10.50851673,
9.4242464
],
[
56.86835156,
-10.06930809,
-21.44684574
],
[
-14.927322,
0.11837089,
8.78595001
],
[
-0.45746204,
7.14544357,
51.40524567
],
[
25.87969998,
-0.76031225,
-7.756503
],
[
0.53423978,
2.98118557,
-68.08285382
],
[
-2.83245059,
21.30995559,
8.94615214
],
[
-40.9694628,
5.77044761,
-12.2942321
],
[
-53.55309806,
-7.42408626,
12.47530401
]
] |
[] | null | null | null | null | null | null | 88.287213
| 40.976581
| null |
CO_6614546698919966946319987
|
6614546698919966946319987902497723339005875028305434640275598590073820816289844574971349994549611810552975685427410935808960928562414329232943488271465800
|
10374463047524026911732163651601936870887621398133187047996892488843683056956969838613351712859841960457581534214940316234627757777259464861479687683562297
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83448201,
6.43574798,
1.25904201
],
[
3.76987402,
2.79396301,
1.25033202
],
[
0.03331801,
6.75290402,
1.23186997
],
[
-0.00570099,
2.93141998,
1.145044
],
[
5.66984424,
2.96703524,
3.54524183
],
[
5.72574023,
-0.87989577,
3.67011781
],
[
1.8024192,
2.78628825,
3.58510983
],
[
1.93051624,
-0.98553876,
3.60523984
],
[
3.79104,
4.687009,
0.878187
],
[
3.80299602,
0.81468499,
0.83045802
],
[
0.11404701,
4.811721,
0.64131901
],
[
-0.06055799,
1.10305299,
0.72794601
],
[
5.68852923,
4.84447723,
4.09068683
],
[
5.69964322,
1.10710723,
4.1682368
],
[
1.87152022,
4.61156325,
4.1630778
],
[
1.88603222,
0.88961623,
4.0406028
],
[
3.66224122,
2.94723624,
3.30736379
],
[
3.84887225,
-0.94531975,
3.24722581
],
[
-0.03071578,
2.89386522,
3.03264582
],
[
0.00588524,
-0.8483268,
3.26609982
],
[
5.78939602,
6.52154598,
1.81486402
],
[
5.66209402,
2.720124,
1.59504199
],
[
1.96751599,
6.52972198,
1.69795898
],
[
1.97179799,
2.85829699,
1.57032698
]
] |
[
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_4827"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3718646081625467451667974
|
3718646081625467451667974831605000861050537320072700630303028046019151591447148812375319219299314105278652337911573935383505622623906230937442626985887316
| 2025-04-16T18:57:04
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.992714
|
[
[
-1.17721653,
0.13166392,
1.66788327
],
[
1.80568989,
-0.43099488,
-0.66419673
],
[
0.45173921,
0.33352207,
1.46641697
],
[
-0.36751018,
0.44377716,
-0.48322251
],
[
-0.24697054,
-0.11006625,
-0.11930832
],
[
-0.97905261,
-0.94300732,
-1.40036459
],
[
-1.48131901,
-0.33261947,
-1.76621678
],
[
0.76938643,
0.86807668,
-0.43008548
],
[
-0.51450309,
-0.38304216,
-0.34794846
],
[
0.43896374,
-1.09714349,
-0.35285984
],
[
0.3646557,
-0.08634173,
-0.5687947
],
[
0.16326641,
-1.11498409,
2.34469438
],
[
-1.10173324,
-0.51591645,
-0.39220043
],
[
-1.02659253,
0.55328394,
0.10162174
],
[
1.44365791,
0.11222112,
0.07712061
],
[
-0.55287795,
0.26904387,
-1.13850589
],
[
0.35673583,
0.3892967,
0.33847536
],
[
1.47203503,
0.63401441,
1.38337734
],
[
-0.61024091,
0.54402772,
-0.57374119
],
[
-0.31729755,
-0.29456652,
0.680652
],
[
0.41919902,
1.20294218,
-0.95393568
],
[
1.00356762,
0.75448439,
1.1254368
],
[
-0.31356143,
-0.92766445,
0.0057231
]
] |
[] | null | null | null | null | null | null | 2.60143
| 1.365132
| null |
CO_1269579296075486100197821
|
12695792960754861001978219104771356579578804651808949577327132994357026655229787581077859684728555146674174180329802254033883399414377289757372793023943176
|
8819781631233341670157152947836035665961423032699755145061266378317230266259689243483774023073854725199478283521496138017315691625767972976545756550168132
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.85465982,
3.37756081,
3.38904233
],
[
3.36258657,
2.17820386,
5.77479238
],
[
4.5623516,
1.94478411,
1.41576112
],
[
0.85917608,
3.29387499,
7.94713709
],
[
2.01091015,
0.51847269,
1.23598816
],
[
3.17273134,
5.16241264,
7.93078228
],
[
0.64937315,
0.71492563,
5.6605997
],
[
4.54438211,
4.8412974,
3.55926264
],
[
1.55789174,
1.94755467,
4.66141723
],
[
3.54982276,
3.54223321,
4.5182428
],
[
0.74451743,
2.10272554,
0.10788221
],
[
3.51641743,
0.91551038,
0.05546404
],
[
1.73189684,
4.68826946,
9.15449764
],
[
4.09131218,
0.77732934,
4.70960855
],
[
0.99367732,
4.63213629,
4.60549716
],
[
0.17054118,
3.35225942,
2.42154112
],
[
4.95100354,
2.12647602,
6.82809194
],
[
2.76700385,
2.15155103,
2.09054349
],
[
2.50305127,
3.3917891,
7.1512909
],
[
0.25209349,
0.53805371,
2.18027554
],
[
4.90893981,
4.74918653,
7.39405125
],
[
2.32280715,
0.70548198,
6.74299148
],
[
2.80604108,
4.88196637,
2.45866193
]
] |
[
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_2929"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3723764106304008253159000
|
372376410630400825315900039932478286597505525863013309657681232757287496277335086834995639246211536911987664474589264756580685734065340970017605240298647
| 2025-04-16T16:31:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.426383
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-21.49773021,
-21.49773021
],
[
0,
21.49773021,
21.49773021
],
[
0,
21.50744794,
-21.50744794
],
[
0,
-21.50744794,
21.50744794
]
] |
[] | null | null | null | null | null | null | 30.416125
| 20.272835
| null |
CO_7917968456971113201153041
|
7917968456971113201153041053669786777160496493912909606061603319088501645196048745423867582889288478827032140560676522421639412416133248850125269361229478
|
3039169436452778924590229345593667697495200427123261272202734066778411648020592995010563806288579209102089809080108962693516192670226861773176588039810145
|
[
[
3.32283019,
0,
0
],
[
0,
5.20637675,
0
],
[
0,
-0.00006757,
5.20637675
]
] |
[
[
1.66141504,
2.60315454,
2.60318832
],
[
0,
0,
0
],
[
1.66141504,
1.01463296,
1.01464613
],
[
1.66141504,
4.19167611,
4.1917305
],
[
0,
1.58849418,
3.61783551
],
[
0,
3.61781489,
1.58854113
]
] |
[
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_1913"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3722240374275543648206516
|
3722240374275543648206516540636988460362511219547320815719701306230841475587806678284603487883461691285131035387008781565012080845643316781926202456236525
| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.652379
|
[
[
-19.30633253,
45.33645351,
24.72512359
],
[
6.69789518,
-8.95200803,
25.72231748
],
[
29.60765279,
18.24137195,
-5.67432502
],
[
-4.50532905,
-52.41228355,
6.03445411
],
[
7.95218334,
-20.92356235,
-10.56254929
],
[
5.91268288,
-16.4420136,
-10.75129617
],
[
-20.58196639,
-8.46792482,
-11.10619224
],
[
9.15367025,
15.61003799,
-32.35248108
],
[
31.7674409,
-19.86200917,
4.64002949
],
[
2.2787329,
13.31454207,
33.60295638
],
[
-15.62836132,
-7.26655002,
-9.53581689
],
[
5.49554077,
-16.01015122,
-37.47275969
],
[
-10.82308552,
18.19945689,
50.62831026
],
[
-14.28377871,
25.90125575,
39.61602968
],
[
2.52619297,
1.21661998,
-10.25755129
],
[
18.64725725,
-1.11830062,
-31.42240298
],
[
-27.80356483,
-43.81104362,
-1.25831109
],
[
-19.13308226,
16.5272081,
-24.44373119
],
[
36.91537608,
43.08537011,
-21.43393067
],
[
22.70061633,
12.96792289,
10.32422626
],
[
-44.40915288,
5.9441104,
11.30906482
],
[
-29.51209701,
-2.12697554,
9.42557568
],
[
42.07923482,
-8.70118246,
1.96650755
],
[
-15.74773985,
-10.25034517,
-11.72324062
]
] |
[] | null | null | null | null | null | null | 60.650701
| 36.796712
| null |
CO_6985035221728058337094154
|
6985035221728058337094154067832341040346507046872928692638668189837166921062552033275453173654092070830855069292110147550937466485515319036485316290166309
|
5322724882636912321971533037410889197631268701677701177211322715301453353498628354600275285742277227845152476774046448848152382500536153128412636747587086
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.457012,
6.792116,
2.27437001
],
[
4.43283702,
2.31046402,
2.345169
],
[
1.49108999,
7.03544699,
2.36495002
],
[
1.43719001,
2.46110401,
2.31839999
],
[
2.93540002,
4.68064898,
0.04975901
],
[
3.02718201,
9.27564601,
4.583856
],
[
0.03184398,
4.66142201,
0.03736002
],
[
5.928461,
9.213126,
0.15316199
],
[
4.32750302,
5.63376198,
0.78220298
],
[
4.44880902,
0.91661802,
0.69285998
],
[
1.54330603,
5.63621201,
0.91407401
],
[
1.44533002,
0.935146,
1.01600101
],
[
4.49124099,
8.36773798,
3.54135301
],
[
4.51510799,
3.670464,
3.64264002
],
[
1.412982,
8.35778802,
3.74209798
],
[
1.41999201,
3.67295002,
3.92706798
],
[
2.95023598,
6.26237899,
3.27965501
],
[
3.04444901,
1.40912001,
3.24927299
],
[
5.81639099,
5.84093302,
3.19451002
],
[
5.91126501,
1.39995598,
3.053295
],
[
3.05428901,
7.84087599,
1.31097102
],
[
3.09821802,
3.29740499,
1.345881
],
[
5.78368302,
7.85026798,
1.39542199
],
[
0.115106,
3.451133,
1.53962798
]
] |
[
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_206"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3722025400155224550452023
|
3722025400155224550452023020731544380579164850700364044214887664181304545302944598938328931391177142774280887098159465182721562327762313823129889823137971
| 2025-04-16T17:31:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,077.181122
|
[
[
-1.14838471,
-0.70593682,
-0.34270836
],
[
0.14772055,
3.31071954,
-2.28463777
],
[
-0.21124008,
-2.33371704,
-1.86583739
],
[
-0.79781253,
2.34022355,
-0.58245863
],
[
-2.24921534,
-2.11047809,
-0.31568854
],
[
1.01716841,
-1.29002542,
2.58920202
],
[
3.10283054,
2.43233736,
2.02918789
],
[
-4.65501562,
-2.50171306,
-3.29157769
],
[
0.29136918,
-0.06107786,
-1.6772233
],
[
-0.9926534,
3.56567281,
-0.21289127
],
[
-2.96820738,
0.86126921,
1.70187138
],
[
-0.47867495,
0.32777802,
0.07088675
],
[
-0.3410501,
3.54233306,
-0.02967157
],
[
3.05256893,
-0.29407671,
1.88120148
],
[
0.35886267,
-1.96324028,
2.65743729
],
[
1.81786372,
-3.46789223,
-2.19196449
],
[
-1.63701549,
-2.93543643,
0.0682282
],
[
0.9144555,
3.3107756,
0.62412171
],
[
-0.72130772,
0.9312256,
-0.49198893
],
[
1.28356788,
1.0111166,
-0.6035314
],
[
2.54634245,
-1.40745887,
1.86905568
],
[
1.66782721,
-2.56239908,
0.39899375
]
] |
[] | null | null | null | null | null | null | 6.225931
| 3.121898
| null |
CO_3692623938506867733887784
|
3692623938506867733887784660395560283503774980654951256519474793972263229085796266554246066689251023430225433771318714143219294105968332219848700244281055
|
3177426253219264164402609485070159891427933263112120541629969090872202064197824637914259393907916368108764851456863627635344847250123057302902605481511546
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.93326005,
3.42825501,
3.3009807
],
[
3.39346509,
2.24508558,
5.93021869
],
[
4.48512325,
2.25975346,
1.1461418
],
[
0.75934969,
3.26794468,
8.10362172
],
[
1.83349434,
0.62101752,
1.23163676
],
[
3.20282081,
4.98863706,
8.12914754
],
[
0.74910806,
0.55563708,
5.7949187
],
[
4.48962792,
4.95977478,
3.49406803
],
[
3.44354121,
3.48840493,
4.54036631
],
[
0.94475483,
1.91429255,
0.12395345
],
[
4.17704672,
3.61181393,
9.11863228
],
[
3.55812096,
0.83156034,
0.07028748
],
[
1.59035482,
4.69669859,
9.13807006
],
[
4.24195533,
0.82012422,
4.72548917
],
[
0.93447263,
4.62462986,
4.5720802
],
[
0.16424087,
3.31706466,
2.51523031
],
[
5.09841507,
2.07718114,
6.77045952
],
[
2.7390368,
2.08992472,
2.1657401
],
[
2.3686373,
3.3814754,
7.07383333
],
[
0.19155004,
0.53333689,
2.18535184
],
[
2.41123496,
0.65316489,
6.69211314
],
[
2.77370931,
4.88526928,
2.47807501
]
] |
[
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_2191"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3722734043755217853184090
|
3722734043755217853184090502329014113240543495825750172119775119171989891402869346868483544170030010542332284666345214850820512658518093872558924980858103
| 2025-04-16T17:26:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.344875
|
[
[
0.00943092,
-0.00943092,
0
],
[
-0.00943092,
0.00943092,
0
],
[
-0.00582106,
0.00028681,
-4.67827128
],
[
0.00582106,
-0.00028681,
4.67827128
],
[
0.00028681,
-0.00582106,
-4.67827128
],
[
-0.00028681,
0.00582106,
4.67827128
]
] |
[] | null | null | null | null | null | null | 4.678275
| 3.123296
| null |
CO_9212926123151542520231632
|
9212926123151542520231632175968555572631754873331853397229382018031583806219700252923006649717211356841388781926728901129025891231093035544045975919585837
|
2353267976783413429601900766446914710905530762419135761694258433048455130188346659104684681846370871581337593150941913974314815867420971947628519679068589
|
[
[
3.79475957,
0,
0
],
[
0.56602168,
3.75230858,
0
],
[
-2.18042482,
-1.87618371,
4.85671372
]
] |
[
[
0.42437827,
2.81437486,
1.21417817
],
[
1.75597856,
-0.93824965,
3.64253502
],
[
0.14154533,
0.93807153,
0.79111885
],
[
2.03881133,
0.93805353,
4.06559434
],
[
-0.14152212,
-0.93805155,
3.21947571
],
[
2.32187872,
2.81417662,
1.63723748
]
] |
[
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_6546"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3722162704771440344911710
|
3722162704771440344911710134518464723754184439349734755596390040698787454102541748996116380899932524736959704718113893358543528411570501193520337582739663
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,864.296392
|
[
[
-31.98743353,
20.96533727,
-24.99562953
],
[
31.98743353,
-20.96533727,
24.99562953
],
[
-31.94746354,
-20.97786784,
25.05091463
],
[
31.94746354,
20.97786784,
-25.05091463
],
[
-31.98743353,
20.96533727,
24.99562953
],
[
31.98743353,
-20.96533727,
-24.99562953
],
[
31.94746354,
20.97786784,
25.05091463
],
[
-31.94746354,
-20.97786784,
-25.05091463
],
[
278.16026831,
-38.12832307,
140.21267204
],
[
-278.16026831,
38.12832307,
-140.21267204
],
[
-278.19017063,
-38.13778202,
140.2265738
],
[
278.19017063,
38.13778202,
-140.2265738
],
[
-278.16026831,
38.12832307,
140.21267204
],
[
278.16026831,
-38.12832307,
-140.21267204
],
[
278.19017063,
38.13778202,
140.2265738
],
[
-278.19017063,
-38.13778202,
-140.2265738
],
[
77.09414866,
-21.04024014,
187.64151842
],
[
-77.09414866,
21.04024014,
-187.64151842
],
[
77.15200823,
21.0515043,
-187.63155551
],
[
-77.15200823,
-21.0515043,
187.63155551
],
[
77.09414866,
-21.04024014,
-187.64151842
],
[
-77.09414866,
21.04024014,
187.64151842
],
[
-77.15200823,
-21.0515043,
-187.63155551
],
[
77.15200823,
21.0515043,
187.63155551
]
] |
[] | null | null | null | null | null | null | 313.859449
| 187.830915
| null |
CO_5990700527893460964836208
|
5990700527893460964836208363772468879961031882418802659408288358729889654918393131275642839485343360793514725053538056393468715922430910664613389178783778
|
8989003171158225711090622019326277897693875926425662204757393005142971516825799585173216987747474599699385944757367858189233555028229405547747035874291850
|
[
[
7.1813566,
0,
0
],
[
0.00002233,
2.5477117,
0
],
[
0,
0,
11.42493265
]
] |
[
[
2.60290943,
1.50977151,
4.23856862
],
[
4.57846921,
1.03793995,
7.18636437
],
[
6.19346523,
1.03794077,
1.47385223
],
[
0.98791345,
1.50977078,
9.95108086
],
[
2.60289856,
0.23591571,
1.47389804
],
[
4.57848012,
2.31179585,
9.95103505
],
[
0.98790253,
0.23591484,
7.18631855
],
[
6.19347615,
2.31179671,
4.23861444
],
[
2.27295246,
0.89709252,
5.83005581
],
[
4.90842623,
1.65061898,
5.59487717
],
[
1.31778333,
0.89710286,
0.11762611
],
[
5.8635954,
1.65060864,
11.30730654
],
[
4.90841531,
0.37676308,
0.117589
],
[
2.27296337,
2.17094837,
11.30734365
],
[
5.86358448,
0.37675279,
5.83009287
],
[
1.31779411,
2.17095871,
5.59484012
],
[
0.2609287,
1.54966267,
3.08615939
],
[
6.92044998,
0.99804878,
8.33877355
],
[
3.8516165,
0.99802517,
2.6263434
],
[
3.32976219,
1.54968634,
8.79858939
],
[
0.26091778,
0.27580682,
2.62630693
],
[
6.9204609,
2.27190468,
8.79862586
],
[
3.32975132,
0.27583044,
8.33880997
],
[
3.85162737,
2.27188101,
3.08612292
]
] |
[
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_4194"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3734692875133250568356651
|
3734692875133250568356651558202571491678926093529954509908871530130128561153688202549453215798876991589665616062607159903407759895895911644388701766473044
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,945.19014
|
[
[
11.88229525,
-64.05898426,
25.92389589
],
[
-11.88229525,
64.05898426,
-25.92389589
],
[
-31.92476761,
-17.97639999,
8.63405278
],
[
31.92476761,
17.97639999,
-8.63405278
],
[
11.88229525,
-64.05898426,
-25.92389589
],
[
-11.88229525,
64.05898426,
25.92389589
],
[
31.92476761,
17.97639999,
8.63405278
],
[
-31.92476761,
-17.97639999,
-8.63405278
],
[
41.11476262,
51.86010521,
-21.48287007
],
[
-41.11476262,
-51.86010521,
21.48287007
],
[
-7.32524226,
-9.44592081,
27.94188249
],
[
7.32524226,
9.44592081,
-27.94188249
],
[
-41.11476262,
-51.86010521,
-21.48287007
],
[
41.11476262,
51.86010521,
21.48287007
],
[
7.32524226,
9.44592081,
27.94188249
],
[
-7.32524226,
-9.44592081,
-27.94188249
],
[
10.62418009,
40.7127046,
39.15243882
],
[
-10.62418009,
-40.7127046,
-39.15243882
],
[
27.63253964,
33.41592354,
10.97886608
],
[
-27.63253964,
-33.41592354,
-10.97886608
],
[
10.62418009,
40.7127046,
-39.15243882
],
[
-10.62418009,
-40.7127046,
39.15243882
],
[
-27.63253964,
-33.41592354,
10.97886608
],
[
27.63253964,
33.41592354,
-10.97886608
]
] |
[] | null | null | null | null | null | null | 70.119832
| 51.656131
| null |
CO_3331347380348117335332342
|
3331347380348117335332342289265007547602312025787346670587984384231663182875719625167708235988604119320501163910761551430017390637720692764214565200880020
|
1252168998214093029080128931844549626089873748757152066176404127002992096356934762979826190376304966492950666788546682142611112550105420483436617857096137
|
[
[
5.73085756,
0,
0
],
[
1.78957348,
5.83092486,
0
],
[
0,
0,
10.37696956
]
] |
[
[
3.13765979,
3.4554007,
3.84978169
],
[
4.38277116,
2.37552429,
6.52718792
],
[
5.67156892,
2.3755263,
1.33866165
],
[
1.84886212,
3.45539892,
9.03830808
],
[
2.24287318,
0.53993837,
1.33870326
],
[
5.2775578,
5.2909868,
9.03826647
],
[
0.95407539,
0.53993619,
6.52714632
],
[
6.56635558,
5.29098898,
3.8498233
],
[
2.44399182,
2.05316781,
5.29528814
],
[
5.07643914,
3.77775724,
5.08168148
],
[
1.68175614,
2.05319133,
0.10683674
],
[
5.83867488,
3.77773377,
10.27013259
],
[
4.1816525,
0.86229474,
0.10680307
],
[
3.33877845,
4.96863032,
10.27016625
],
[
4.94388824,
0.86227126,
5.2953218
],
[
2.57654267,
4.96865386,
5.08164781
],
[
1.29673535,
3.54669909,
2.80307836
],
[
6.2236956,
2.28422597,
7.57389125
],
[
3.77469221,
2.2841716,
2.38543945
],
[
3.74573875,
3.54675346,
7.99152999
],
[
0.40194866,
0.63123659,
2.3854063
],
[
7.11848224,
5.19968847,
7.99156314
],
[
2.85095212,
0.63129095,
7.57392434
],
[
4.66947884,
5.1996341,
2.80304522
]
] |
[
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_3517"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3734698914333635586428081
|
3734698914333635586428081515143152427925803110153165117482035484345301793559635656877553137180786850641419704112719425014620141058622160647149470502412131
| 2025-04-16T19:49:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,901.664877
|
[
[
-3.28877927,
-35.11589175,
17.04744817
],
[
3.28877927,
35.11589175,
-17.04744817
],
[
5.87194336,
11.77740624,
-14.49629229
],
[
-5.87194336,
-11.77740624,
14.49629229
],
[
-3.28877927,
-35.11589175,
-17.04744817
],
[
3.28877927,
35.11589175,
17.04744817
],
[
-5.87194336,
-11.77740624,
-14.49629229
],
[
5.87194336,
11.77740624,
14.49629229
],
[
42.70530841,
43.62568265,
-7.40116638
],
[
-42.70530841,
-43.62568265,
7.40116638
],
[
-31.90674497,
24.64053074,
8.29566124
],
[
31.90674497,
-24.64053074,
-8.29566124
],
[
-42.70530841,
-43.62568265,
-7.40116638
],
[
42.70530841,
43.62568265,
7.40116638
],
[
31.90674497,
-24.64053074,
8.29566124
],
[
-31.90674497,
24.64053074,
-8.29566124
],
[
13.24587985,
11.72359736,
23.40964546
],
[
-13.24587985,
-11.72359736,
-23.40964546
],
[
13.79925468,
24.74716182,
5.11014782
],
[
-13.79925468,
-24.74716182,
-5.11014782
],
[
13.24587985,
11.72359736,
-23.40964546
],
[
-13.24587985,
-11.72359736,
23.40964546
],
[
-13.79925468,
-24.74716182,
5.11014782
],
[
13.79925468,
24.74716182,
-5.11014782
]
] |
[] | null | null | null | null | null | null | 61.495698
| 36.589856
| null |
CO_9034405386895734741955932
|
9034405386895734741955932465935481015015871875452163776950460125385105873220047803372040653676416843786275909645850843191454467902856029731848042394276925
|
2458233776519222268032289023004142865928383277351018966404266759505447645900074152436220189629867709365257906391812047305748147586094421481964751302774233
|
[
[
6.73688516,
0,
0
],
[
0.71525705,
7.13431833,
0
],
[
0,
0,
12.07267815
]
] |
[
[
2.86565758,
4.22779048,
4.47887759
],
[
4.58648484,
2.90652791,
7.59380097
],
[
6.10152509,
2.90653034,
1.55741346
],
[
1.35061735,
4.2277884,
10.5152653
],
[
2.5080292,
0.66063137,
1.55746189
],
[
4.94411323,
6.47368729,
10.51521687
],
[
0.99298887,
0.66062875,
7.5937526
],
[
6.45915349,
6.47368985,
4.47892602
],
[
2.38412094,
2.51211478,
6.16059541
],
[
5.06802149,
4.62220368,
5.91208315
],
[
1.48807237,
2.51214364,
0.12429499
],
[
5.96407012,
4.62217489,
11.94838329
],
[
4.71039309,
1.0550443,
0.12425585
],
[
2.74174933,
6.07927416,
11.94842243
],
[
5.60644172,
1.05501551,
6.16063462
],
[
1.84570063,
6.07930295,
5.91204401
],
[
0.67982648,
4.33949699,
3.26113163
],
[
6.77231588,
2.79482147,
8.81154692
],
[
3.8934132,
2.79475503,
2.77524603
],
[
3.55872922,
4.33956336,
9.29743239
],
[
0.32219808,
0.77233761,
2.77520744
],
[
7.12994427,
6.36198078,
9.29747091
],
[
3.20110083,
0.77240405,
8.81158545
],
[
4.2510416,
6.3619144,
3.26109311
]
] |
[
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_3138"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3733878662083006135276554
|
37338786620830061352765548344321564696117071570632163177756654725119212824728379660170151967899879272386734504174738243229612867190354180813295206978051
| 2025-04-16T18:16:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.28277
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
7.39048999,
-15.21764872,
-16.46409401
],
[
-7.39048999,
15.21764872,
16.46409401
],
[
-7.38757239,
15.22836728,
-16.47193007
],
[
7.38757239,
-15.22836728,
16.47193007
]
] |
[] | null | null | null | null | null | null | 23.617872
| 15.741427
| null |
CO_1111903503073484109550062
|
11119035030734841095500620510224825362626645130172740246494978361887274156750812784019036695475351548626782640391551326839806440309029973182570519700796907
|
8237336698889512739862406726007618018469882244022637745450977830856422177719089347038502845321155258882675501858518161563264021394644724182410654345958528
|
[
[
3.20816038,
0,
0
],
[
0.50141676,
5.00163552,
0
],
[
-0.00000334,
-0.00006523,
5.03301712
]
] |
[
[
1.85478696,
2.50078514,
2.51650856
],
[
0,
0,
0
],
[
1.70179828,
0.97473243,
0.9808609
],
[
2.00777569,
4.02683786,
4.05215617
],
[
0.15298731,
1.52602627,
3.49737048
],
[
0.34842634,
3.47554389,
1.53564659
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1403"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3737934231224969814225282
|
3737934231224969814225282216257188277672887948568967481196453591845512279598111397513329227342590690848466111882306794085710294895761654736705784797100635
| 2025-04-16T16:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -18,966.231828
|
[
[
-324.4221544,
539.78959948,
173.92972467
],
[
-202.48242168,
21.7363191,
-268.52266179
],
[
14.97438654,
527.55875413,
-228.70650896
],
[
120.53775884,
-317.3121893,
394.29636968
],
[
-67.29643823,
2320.50684467,
1755.42103216
],
[
-1836.22054246,
-995.74875197,
-964.3883085
],
[
2161.14011501,
-1609.96367975,
-869.61520887
],
[
166.21784427,
-397.55323163,
-92.36480162
],
[
20.00048029,
-20.01558561,
10.79124548
],
[
-67.22669191,
13.51458793,
19.23513095
],
[
26.05901594,
17.68375051,
-25.70795395
],
[
-43.78935506,
78.50090793,
34.3674453
],
[
-345.95461423,
271.81219645,
680.60528536
],
[
77.6657279,
-66.03595839,
-59.2063084
],
[
130.93898679,
24.52737219,
125.4642113
],
[
208.64390126,
25.16879571,
12.0293649
],
[
40.46094159,
-19.0634339,
-37.34975035
],
[
12.9946627,
-8.87270453,
-58.93729229
],
[
6.18081735,
68.83498741,
-39.88510158
],
[
-16.19174804,
-450.30669127,
-585.98267668
],
[
-41.02843504,
2.51159868,
14.42381014
],
[
-41.2022309,
-27.27348785,
10.10295333
]
] |
[] | null | null | null | null | null | null | 2,910.461102
| 598.268213
| null |
CO_8577859356555624585184789
|
8577859356555624585184789682767383211444115419152819200181531778981967609848360534698999586289029314969239828892630612727770521043054621194263173934276099
|
7753702330651300149730554348510743723900784876701574588182650734890881617867068144242816395364672163582220804952255623090747655002337689128497657300682624
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
6.20326698,
5.08916,
0.87240098
],
[
6.170946,
1.93914299,
2.42769001
],
[
-1.33775977,
4.23984925,
3.93905379
],
[
0.29772602,
3.34288698,
1.24948501
],
[
-1.43058677,
2.76733724,
4.79393879
],
[
5.05357225,
2.17566421,
4.27814279
],
[
-0.53129877,
1.96211521,
4.28605082
],
[
-0.95016077,
0.05550524,
3.67286879
],
[
3.86001402,
6.30752199,
0.51737501
],
[
5.61309401,
6.59396299,
1.71779201
],
[
0.04312101,
5.39593998,
1.79164499
],
[
-0.33749978,
5.68496924,
3.84351179
],
[
5.80939501,
3.85856799,
2.12257599
],
[
-0.48075499,
0.727125,
1.96254601
],
[
0.42207823,
3.71006821,
4.51651079
],
[
1.75536,
3.86850001,
1.57924198
],
[
3.87748523,
1.92462523,
2.90894582
],
[
0.23413024,
3.12530925,
3.03892979
],
[
4.34769123,
4.01961023,
4.12815279
],
[
6.10068099,
3.41557101,
1.15726598
],
[
0.76896821,
0.39831124,
4.13527483
],
[
5.40933521,
0.23745623,
4.83533982
]
] |
[
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_5725"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3739597209062105760625965
|
3739597209062105760625965384385442001073652347360454518675865372543929709323599108205468228075074949256391825149281407974030839738278560918293400875406612
| 2025-04-16T20:44:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.621993
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-162.79620486,
72.67864549,
88.91190966
],
[
162.79620486,
-72.67864549,
-88.91190966
],
[
162.72661936,
-72.59102346,
88.79199942
],
[
-162.72661936,
72.59102346,
-88.79199942
]
] |
[] | null | null | null | null | null | null | 199.223788
| 132.768416
| null |
CO_1268558350275267334008541
|
12685583502752673340085419061393890657084921249739055661469543482112920961631521230343978123140833773180619948858809542597486297429531428292217743150358430
|
8082188730290418275331821072739199598862676787505169674578041334574775187481166791299922484572985940783925033749975341286188614230357095055198429493466570
|
[
[
2.83118543,
0,
0
],
[
1.50647904,
4.1724093,
0
],
[
-0.00000979,
-0.00005878,
4.50768546
]
] |
[
[
2.16882734,
2.08617521,
2.25384273
],
[
0,
0,
0
],
[
1.70918136,
0.81312966,
0.87848152
],
[
2.62847331,
3.35922077,
3.62920399
],
[
0.45964186,
1.2730218,
3.13232514
],
[
1.04682747,
2.89932861,
1.37536036
]
] |
[
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_1251"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3735167854642673092796260
|
3735167854642673092796260183889760680686853344735308215333768930224631190978158400144583938173815770842069019995186181230735804798438825274234235049111770
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.900106
|
[
[
0.01268432,
-0.01268432,
0
],
[
-0.01268432,
0.01268432,
0
],
[
-0.01457333,
-0.02713166,
-35.65447638
],
[
0.01457333,
0.02713166,
35.65447638
],
[
-0.02713166,
-0.01457333,
-35.65447638
],
[
0.02713166,
0.01457333,
35.65447638
]
] |
[] | null | null | null | null | null | null | 35.65449
| 23.775639
| null |
CO_1183173666188075037619212
|
11831736661880750376192125720576382041626712696630676521033815822954951860906533974765138216773226276403813548572810972520503724295491961642470535629411166
|
5989256945841314106020676839613526071332553258282805802606426639091467934075210673227801381473606340870716435197239324246569479368036319604022798999209069
|
[
[
4.07643613,
0,
0
],
[
1.19601184,
3.89703569,
0
],
[
-2.63626078,
-1.94854504,
5.26330751
]
] |
[
[
0.89688414,
2.92292617,
1.31582657
],
[
1.73930281,
-0.9744357,
3.94748015
],
[
0.2990456,
0.97425352,
0.85734964
],
[
2.33714116,
0.97423686,
4.40595708
],
[
-0.2990142,
-0.97423032,
3.48900322
],
[
2.93520095,
2.92272059,
1.77430355
]
] |
[
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_6477"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3738721211045212170203009
|
3738721211045212170203009604253601010444537400503404266564325754749581381980604796277696275290657299482470279693004549424949320330188799653068199612796950
| 2025-04-16T17:17:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,914.264713
|
[
[
-27.08610535,
70.96145219,
-98.54441568
],
[
27.08610535,
-70.96145219,
98.54441568
],
[
-27.00613027,
-70.97341568,
98.65302666
],
[
27.00613027,
70.97341568,
-98.65302666
],
[
-27.07810847,
70.97069427,
98.56829422
],
[
27.07810847,
-70.97069427,
-98.56829422
],
[
27.01083185,
70.96312433,
98.62573419
],
[
-27.01083185,
-70.96312433,
-98.62573419
],
[
119.83713232,
-79.43438636,
138.66929556
],
[
-119.83713232,
79.43438636,
-138.66929556
],
[
-119.82439222,
-79.47022158,
138.69721091
],
[
119.82439222,
79.47022158,
-138.69721091
],
[
-119.83176623,
79.43982946,
138.67337455
],
[
119.83176623,
-79.43982946,
-138.67337455
],
[
119.81555587,
79.46911598,
138.6969592
],
[
-119.81555587,
-79.46911598,
-138.6969592
],
[
97.12292226,
-22.84422306,
54.20971071
],
[
-97.12292226,
22.84422306,
-54.20971071
],
[
97.1580089,
22.84271882,
-54.22747457
],
[
-97.1580089,
-22.84271882,
54.22747457
],
[
97.12409752,
-22.83758348,
-54.21149496
],
[
-97.12409752,
22.83758348,
54.21149496
],
[
-97.15935205,
-22.84730149,
-54.23118267
],
[
97.15935205,
22.84730149,
54.23118267
]
] |
[] | null | null | null | null | null | null | 199.775668
| 145.929042
| null |
CO_9865658222009696171251493
|
9865658222009696171251493012518586387243721932744044851852448034369578965877562936934766919620071581755701840319614901220169184821842446910378172448722009
|
3757899030716894195504487089988461798061174861111401556141281223336108542810211661070142446433930211307796752017426048272290678196641254461943927839268870
|
[
[
6.22384229,
0,
0
],
[
0.0000219,
3.56679638,
0
],
[
0,
0,
9.41615318
]
] |
[
[
2.25585654,
2.11368034,
3.4933258
],
[
3.9680078,
1.45311633,
5.92282778
],
[
5.36767102,
1.45311759,
1.2147134
],
[
0.85619331,
2.11367918,
8.20144028
],
[
2.25584569,
0.3302822,
1.21475113
],
[
3.96801865,
3.23651457,
8.20140254
],
[
0.85618246,
0.33028079,
5.92279004
],
[
5.36768187,
3.23651593,
3.49336354
],
[
1.96989315,
1.2559297,
4.80499105
],
[
4.25397118,
2.31086693,
4.61116253
],
[
1.14207991,
1.25594407,
0.09694456
],
[
5.08178448,
2.3108526,
9.31920872
],
[
4.25396033,
0.52746874,
0.09691402
],
[
1.96990401,
3.03932793,
9.31923927
],
[
5.08177363,
0.52745437,
4.80502159
],
[
1.14209061,
3.03934231,
4.61113193
],
[
0.2261399,
2.16952777,
2.54353797
],
[
5.99772444,
1.3972689,
6.8726156
],
[
3.33806872,
1.39723555,
2.16456872
],
[
2.88579562,
2.16956113,
7.25158466
],
[
0.22612904,
0.38612954,
2.16453867
],
[
5.99773529,
3.18066714,
7.25161471
],
[
2.88578476,
0.38616289,
6.87264561
],
[
3.33807957,
3.18063378,
2.54350792
]
] |
[
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_4355"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3747461418523384615794039
|
3747461418523384615794039204419193681070283923760872770081977959037845738517198072940786043224929555590188545573911638575579136028829344560917433194650616
| 2025-04-16T18:43:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.31121
|
[
[
0.02286409,
-0.02286409,
0
],
[
-0.02286409,
0.02286409,
0
],
[
0.00592582,
0.01838646,
-22.00180182
],
[
-0.00592582,
-0.01838646,
22.00180182
],
[
0.01838646,
0.00592582,
-22.00180182
],
[
-0.01838646,
-0.00592582,
22.00180182
]
] |
[] | null | null | null | null | null | null | 22.00181
| 14.678652
| null |
CO_1242273700952551544862765
|
12422737009525515448627652497896800514388323407175080593887895452948044713251476467116126036116493476181532106989857263386517384520756439696253829882069135
|
12741891785482658485181213803742931119547018252115015777953304694258062301488491108033893942022754105101844478008742393625459561560925768528676560259173084
|
[
[
3.60998218,
0,
0
],
[
1.22594199,
3.39544365,
0
],
[
-2.41799502,
-1.69774495,
4.68154698
]
] |
[
[
0.91935242,
2.54671298,
1.17038679
],
[
1.49857611,
-0.84901471,
3.51116028
],
[
0.3065231,
0.84885624,
0.7625858
],
[
2.11140525,
0.8488419,
3.91896138
],
[
-0.30649383,
-0.84883573,
3.10335928
],
[
2.72442212,
2.54653383,
1.57818789
]
] |
[
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_6607"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3748339429684203253664622
|
3748339429684203253664622122641058541070267387969568891505740565733532047531731930063968955131005266128611805803677142105331123196406225889920575156508526
| 2025-04-16T16:08:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.934182
|
[
[
-39.30452516,
9.34799329,
18.13351662
],
[
8.34278837,
6.91750304,
-9.68751112
],
[
33.16095612,
3.00203467,
-31.67369033
],
[
-31.44307003,
-0.37990768,
30.78304344
],
[
-1.45720972,
-15.89103174,
-40.05987705
],
[
-72.65867097,
2.83717312,
32.77380014
],
[
3.89558502,
-17.14601243,
30.72761847
],
[
40.06636941,
22.84711944,
-1.95199735
],
[
-1.96671054,
-13.55823118,
35.20039345
],
[
-11.40259172,
-18.88176715,
4.25586105
],
[
5.80650678,
16.08492811,
58.87638939
],
[
3.4799398,
-9.69558501,
28.76850589
],
[
12.07185385,
30.2131083,
7.04175785
],
[
15.03422602,
-3.8269579,
-52.30770231
],
[
11.00937004,
28.02634908,
-42.65850292
],
[
-23.76121793,
1.83892941,
-18.75594524
],
[
-17.94303447,
2.23418024,
-34.77051804
],
[
17.74721426,
-34.4933864,
-4.4487427
],
[
25.56135996,
1.61515195,
-20.27482767
],
[
27.4263157,
7.94088436,
-12.02306139
],
[
58.85436477,
-3.68350519,
10.30396493
],
[
-56.93857353,
-11.84245806,
-33.82077318
],
[
-5.58123895,
-3.50651907,
45.56829098
]
] |
[] | null | null | null | null | null | null | 79.758724
| 43.077682
| null |
CO_8723754787804661155366254
|
8723754787804661155366254894321428139305640824293941447632045925806000055103993847338415656772231433124575985302223049870099031729356319304816055322485140
|
5617219135006759522823625593751172681339468075665232658005505532375319707061823782391358790910556532733743867694696776635254858091936914628870376367893010
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.88492202,
6.577049,
1.25330298
],
[
3.83303598,
2.82016099,
1.192094
],
[
-0.02666201,
6.64870701,
1.31193698
],
[
0.07100199,
2.86255899,
1.01162201
],
[
5.53428724,
2.92910223,
3.66286179
],
[
5.78626721,
-1.00548377,
3.62087083
],
[
1.87932024,
2.87595521,
3.56146682
],
[
1.8828552,
-1.00636675,
3.72270882
],
[
3.732503,
4.77565302,
0.65759301
],
[
4.093336,
0.951682,
0.81169001
],
[
0.16235301,
4.770609,
0.64924699
],
[
-0.09427002,
0.87668599,
0.71871499
],
[
5.69956522,
4.71619323,
4.02430684
],
[
5.57249124,
0.95754422,
4.08510179
],
[
1.5224892,
4.70023224,
4.17772183
],
[
1.95303321,
0.97324422,
4.10886079
],
[
3.73388521,
2.9370872,
3.36244284
],
[
3.82122025,
-0.76093477,
3.2691518
],
[
-0.02936378,
-0.81260178,
3.31383081
],
[
5.71640999,
6.35225699,
1.68076998
],
[
5.63210099,
3.03360701,
1.65511599
],
[
2.022432,
6.71968402,
1.83860799
],
[
1.882633,
2.80663802,
1.37028703
]
] |
[
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_5992"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3749437596672255296875397
|
3749437596672255296875397231379631399230105538342079176035083891022310835491637327223990266394234246381386061320032477451181166937875081992440611345039861
| 2025-04-16T17:13:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,067.753999
|
[
[
20.18651284,
-52.32391975,
-3.15735998
],
[
-18.11274454,
-17.53276977,
32.3326535
],
[
10.66547935,
-31.7823571,
29.12063809
],
[
10.98361637,
-40.46807777,
58.04410575
],
[
-15.40836189,
70.59720902,
-57.80080848
],
[
-10.07513595,
3.96801084,
42.23013175
],
[
-25.79018186,
54.35908244,
-36.76763458
],
[
16.71601811,
9.16969885,
-7.63818109
],
[
43.34439529,
-58.36816887,
78.39075079
],
[
-52.87544747,
72.10047564,
-24.71122184
],
[
-13.00689939,
-26.31229707,
24.54445033
],
[
-31.51223593,
-1.57504183,
-79.07466299
],
[
-8.45112669,
-55.91827772,
37.7553415
],
[
41.40421476,
5.6477599,
-58.44739536
],
[
-65.65438537,
37.60512349,
55.23607248
],
[
18.19056475,
-3.85210258,
-35.22075301
],
[
-86.17871614,
-44.55532727,
-51.53660864
],
[
8.77958336,
-18.8042479,
27.51298641
],
[
76.91893264,
90.68052621,
-25.70283985
],
[
54.68365631,
-38.37739243,
82.64584203
],
[
-1.23064745,
35.34047412,
-57.30654576
],
[
26.42292305,
10.40161979,
-30.44896163
]
] |
[] | null | null | null | null | null | null | 121.655727
| 69.000363
| null |
CO_1924303818722034502736372
|
1924303818722034502736372454516065810384166450614201745768166664669242064629103475589544666151767722558365556229063696207292086113643329503604876505447333
|
5794963034853529051286291692783401644345667679206976270627683763508780004830550153017626882126974966732238925015075924495131308269650780781258138979549289
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.452013,
3.62195702,
3.38736999
],
[
3.73448402,
2.55627098,
5.85355601
],
[
4.10364897,
2.32653598,
1.274118
],
[
1.34593101,
2.11431299,
7.88164899
],
[
1.752888,
0.47225302,
1.341014
],
[
3.48659099,
5.40541702,
7.89994699
],
[
0.79234498,
5.409113,
6.16721699
],
[
4.04467201,
5.24343401,
3.55185098
],
[
3.119112,
3.78053901,
4.44310798
],
[
1.187948,
2.073017,
0.43085299
],
[
5.04156601,
3.936018,
6.55734498
],
[
3.67050099,
0.54138299,
0.516156
],
[
1.64283897,
0.12002798,
8.54932002
],
[
4.10969699,
0.74708101,
5.18824601
],
[
1.22038101,
5.174657,
4.24273999
],
[
4.85984602,
3.623578,
2.737849
],
[
4.967221,
1.32344198,
7.46595698
],
[
2.550249,
2.05245402,
2.30992299
],
[
2.86227402,
3.036817,
7.79937902
],
[
4.97348699,
1.01230602,
2.13916802
],
[
2.40530502,
0.877407,
6.702268
],
[
2.49339398,
4.58787098,
2.25806801
]
] |
[
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_2254"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3743277968623894354360908
|
3743277968623894354360908248884325381544073667123844323790627295744633151492425588034250311286383950923412332808734763338796634747914658430448729672260997
| 2025-04-16T20:12:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.060533
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-1.64349397,
-7.31944923,
-7.53802169
],
[
1.64349397,
7.31944923,
7.53802169
],
[
1.64436147,
7.30873774,
-7.52672951
],
[
-1.64436147,
-7.30873774,
7.52672951
]
] |
[] | null | null | null | null | null | null | 10.634716
| 7.08473
| null |
CO_1334022446609705396206491
|
13340224466097053962064913782713098641021557027458766914922836956648912588315182256272563371875439077442226756766499199527537942598314562361267985185141391
|
10294998030914517166391713833731782786589357378807035722181394103314943671996457577898715021947823927815219685571727883616094490620391096977986594007596305
|
[
[
3.05677185,
0,
0
],
[
0.23932585,
4.78352006,
0
],
[
-0.00000132,
-0.00006216,
4.79100171
]
] |
[
[
1.64804808,
2.39172879,
2.39550075
],
[
0,
0,
0
],
[
1.57502667,
0.93222537,
0.9336956
],
[
1.72106943,
3.85123221,
3.85730584
],
[
0.07302076,
1.45947822,
3.32919732
],
[
0.16630366,
3.32397957,
1.46180412
]
] |
[
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_1188"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3746323364493268300469998
|
3746323364493268300469998553579375389472532141128104190735487080431276090909970204725417169733089992259112647787899224388854536203547558649265542841774069
| 2025-04-16T16:57:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,950.644147
|
[
[
2.83580874,
-13.19002821,
9.5898285
],
[
-2.83580874,
13.19002821,
-9.5898285
],
[
2.8535024,
13.19382038,
-9.588961
],
[
-2.8535024,
-13.19382038,
9.588961
],
[
2.83580874,
-13.19002821,
-9.5898285
],
[
-2.83580874,
13.19002821,
9.5898285
],
[
-2.8535024,
-13.19382038,
-9.588961
],
[
2.8535024,
13.19382038,
9.588961
],
[
26.00648055,
24.79554149,
-4.63393577
],
[
-26.00648055,
-24.79554149,
4.63393577
],
[
-25.99198395,
24.78763576,
-4.65013226
],
[
25.99198395,
-24.78763576,
4.65013226
],
[
-26.00648055,
-24.79554149,
-4.63393577
],
[
26.00648055,
24.79554149,
4.63393577
],
[
25.99198395,
-24.78763576,
-4.65013226
],
[
-25.99198395,
24.78763576,
4.65013226
],
[
-0.86411688,
-3.68954285,
4.74823475
],
[
0.86411688,
3.68954285,
-4.74823475
],
[
-0.85658178,
3.69334183,
-4.7486685
],
[
0.85658178,
-3.69334183,
4.7486685
],
[
-0.86411688,
-3.68954285,
-4.74823475
],
[
0.86411688,
3.68954285,
4.74823475
],
[
0.85658178,
-3.69334183,
-4.7486685
],
[
-0.85658178,
3.69334183,
4.7486685
]
] |
[] | null | null | null | null | null | null | 36.230226
| 19.618111
| null |
CO_1077751390002070745266880
|
10777513900020707452668807773625788888267995323710391662409229490754651157367465058299162738581726506712114504118110913937502684328278090818948475851644068
|
5827258019410176865176997399580544296395745548485642077982825984758980189708911773227113746480176844419750941744736524076943415061782258545160162907138966
|
[
[
5.95082162,
0,
0
],
[
0.00002962,
5.73028561,
0
],
[
0,
0,
10.16890967
]
] |
[
[
2.1569042,
3.39576189,
3.77259305
],
[
3.79394703,
2.3345236,
6.39631697
],
[
5.1322113,
2.33452557,
1.31182134
],
[
0.81863999,
3.39576021,
8.85708885
],
[
2.15688945,
0.5306192,
1.31186213
],
[
3.79396184,
5.19966646,
8.85704806
],
[
0.81862518,
0.53061712,
6.39627623
],
[
5.13222605,
5.19966861,
3.77263384
],
[
1.88348306,
2.01773091,
5.1891169
],
[
4.06736823,
3.71255459,
4.97979312
],
[
1.09198348,
2.01775408,
0.10469463
],
[
4.85886787,
3.71253147,
10.06421515
],
[
4.06735342,
0.84741173,
0.10466166
],
[
1.88349787,
4.88287377,
10.06424813
],
[
4.85885306,
0.84738861,
5.18914993
],
[
1.09199811,
4.88289694,
4.97976015
],
[
0.21622523,
3.48548456,
2.74687626
],
[
5.73462606,
2.24480099,
7.42203376
],
[
3.19164131,
2.24474766,
2.33761108
],
[
2.75920993,
3.48553789,
7.83129882
],
[
0.21621042,
0.6203417,
2.33757857
],
[
5.73464081,
5.10994386,
7.83133127
],
[
2.75919518,
0.62039503,
7.4220662
],
[
3.19165611,
5.10989046,
2.74684381
]
] |
[
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_3760"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3725623839875762800202036
|
3725623839875762800202036104821677623494027649902922348838782750406499478674030755212980451027913824468903136238526201493537949738681715210335697220215087
| 2025-04-16T20:22:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,915.986189
|
[
[
161.94018989,
-130.9760604,
35.99654799
],
[
-161.94018989,
130.9760604,
-35.99654799
],
[
-337.62212456,
99.70204274,
82.72967895
],
[
337.62212456,
-99.70204274,
-82.72967895
],
[
161.93758005,
-130.95535825,
-35.98283508
],
[
-161.93758005,
130.95535825,
35.98283508
],
[
337.61491816,
-99.69108635,
82.7160153
],
[
-337.61491816,
99.69108635,
-82.7160153
],
[
-67.42575844,
-16.55973387,
-39.19399007
],
[
67.42575844,
16.55973387,
39.19399007
],
[
71.8827568,
9.38866289,
-86.33303409
],
[
-71.8827568,
-9.38866289,
86.33303409
],
[
67.39383431,
16.53344168,
-39.203778
],
[
-67.39383431,
-16.53344168,
39.203778
],
[
-71.92149547,
-9.36682738,
-86.35566743
],
[
71.92149547,
9.36682738,
86.35566743
],
[
-1.07551806,
-149.98995325,
-132.53806117
],
[
1.07551806,
149.98995325,
132.53806117
],
[
79.30454152,
-117.93262619,
-157.05023743
],
[
-79.30454152,
117.93262619,
157.05023743
],
[
-1.08666303,
-150.00501639,
132.49991733
],
[
1.08666303,
150.00501639,
-132.49991733
],
[
-79.33950216,
117.96275245,
-157.02416919
],
[
79.33950216,
-117.96275245,
157.02416919
]
] |
[] | null | null | null | null | null | null | 361.626045
| 196.234926
| null |
CO_1875458208516335650240023
|
1875458208516335650240023356659470204966998461233959029873372350857530782664248393912677711192996431628951130707287050216005370326795319406178225036479439
|
10798798569597757403810973850078501245721199761436776223439836697376049911082525572339711470959373172511209151574527369478071585845193215687103474870252442
|
[
[
4.80116289,
0,
0
],
[
2.18867129,
4.6174326,
0
],
[
0,
0,
8.83047318
]
] |
[
[
3.03719515,
2.73628626,
3.27604255
],
[
3.95263886,
1.88114628,
5.55443068
],
[
5.0323602,
1.88114784,
1.1391588
],
[
1.95747389,
2.73628487,
7.69131458
],
[
1.94285962,
0.42757003,
1.13919419
],
[
5.04697442,
4.18986265,
7.69127919
],
[
0.86313825,
0.42756833,
5.55439529
],
[
6.12669584,
4.18986434,
3.27607799
],
[
2.29026668,
1.62587649,
4.50612288
],
[
4.69956733,
2.99155605,
4.3243504
],
[
1.65168832,
1.62589515,
0.09091468
],
[
5.33814575,
2.99153748,
8.73955836
],
[
3.60523178,
0.68283972,
0.090886
],
[
3.38460224,
3.93459286,
8.73958699
],
[
4.24381019,
0.68282111,
4.50615152
],
[
2.74602378,
3.93461149,
4.32432172
],
[
1.50571126,
2.80858429,
2.38533111
],
[
5.4841227,
1.80884827,
6.44514216
],
[
3.43240518,
1.8088053,
2.02993359
],
[
3.55742883,
2.80862725,
6.8005395
],
[
0.4113757,
0.49986792,
2.02990538
],
[
6.57845826,
4.11756464,
6.80056771
],
[
2.46309327,
0.49991088,
6.44517028
],
[
4.52674074,
4.11752167,
2.38530291
]
] |
[
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_3485"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3725943132756848159261422
|
3725943132756848159261422319227488920762399116163779360047940113719507149337812407651204854810658006747257966748203735047334154834508304415930297320517628
| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.285952
|
[
[
-23.74797387,
14.69815043,
17.82007384
],
[
-13.08349509,
0.25968969,
-7.49759673
],
[
21.54669737,
-1.40271538,
2.05362589
],
[
4.50023589,
8.74379712,
-18.99905367
],
[
-17.06305689,
-25.29031496,
25.52754655
],
[
-3.1086516,
-6.07198242,
9.27274782
],
[
13.89611197,
5.0771951,
-14.95418808
],
[
0.11381625,
-3.35271868,
15.03333049
],
[
-4.58818663,
-4.88220048,
-17.04198412
],
[
-5.79061097,
-7.50134673,
-11.68839181
],
[
7.75890277,
-13.46077932,
-9.96317361
],
[
0.59341475,
2.17147922,
-2.25910804
],
[
-4.64050514,
5.71588334,
-1.9273071
],
[
20.32999358,
15.02939872,
-6.82899229
],
[
-5.26973416,
9.91020447,
31.14409608
],
[
-7.06918339,
4.76238821,
-4.44298477
],
[
35.58432433,
-25.1730426,
27.15472539
],
[
3.90973847,
4.51495616,
-13.39574846
],
[
-17.74390481,
6.9438091,
-11.2318253
],
[
4.22604254,
-23.73244923,
18.27856447
],
[
4.7480108,
-1.06090963,
-8.51181271
],
[
-6.31246032,
29.65942571,
-11.75434623
],
[
-8.78952531,
4.44209632,
-5.78819025
]
] |
[] | null | null | null | null | null | null | 51.354701
| 20.986373
| null |
CO_8949546104398068006951096
|
8949546104398068006951096255710141075530916476822084070065111804936028525410436513570096517324962120770446951818221570319489535468501677904083004426195020
|
10926427935926181295136062958755319693557615473660154373964495964312527397804756473008495480143187534996726845789116292845740908333037095465746531400108032
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.55918602,
7.03438298,
2.18042602
],
[
4.48065803,
2.29438,
2.34639902
],
[
1.38668401,
7.03900799,
2.23365601
],
[
1.470019,
2.341509,
2.40587198
],
[
2.97126099,
4.54968401,
0.14900298
],
[
3.00106198,
0.037278,
4.635588
],
[
5.90243199,
4.64484998,
0.05270097
],
[
0.04746402,
0.00760698,
4.51455199
],
[
4.396187,
5.52711599,
1.05015299
],
[
4.498786,
0.90900697,
0.94413402
],
[
1.46762902,
5.57922698,
0.98767801
],
[
1.47168601,
0.85096898,
0.89163202
],
[
4.45863399,
8.37978502,
3.66957101
],
[
4.323344,
3.66030898,
3.84735901
],
[
1.54480698,
8.37587302,
3.56126198
],
[
1.50258203,
3.77472398,
3.79822702
],
[
2.85586198,
1.43281202,
3.176928
],
[
5.84010501,
6.06431498,
3.32772002
],
[
0.04428901,
1.43639899,
3.30511601
],
[
2.95947499,
7.88101599,
1.34489498
],
[
2.94611898,
3.27965898,
1.51385001
],
[
0.02155302,
7.73693198,
1.25809499
],
[
5.91341099,
3.25050698,
1.491987
]
] |
[
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_810"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3727461404900541911369713
|
3727461404900541911369713676027172321126915757454183514518140907875594264912505397199504509433587241375152168822540746589708183144136669135143462373413795
| 2025-04-16T19:49:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.305301
|
[
[
-0.79688898,
7.99037643,
45.19748551
],
[
0.79688898,
-7.99037643,
-45.19748551
],
[
-0.80620806,
-7.98957886,
-45.18235244
],
[
0.80620806,
7.98957886,
45.18235244
],
[
-0.79688898,
7.99037643,
-45.19748551
],
[
0.79688898,
-7.99037643,
45.19748551
],
[
0.80620806,
7.98957886,
-45.18235244
],
[
-0.80620806,
-7.98957886,
45.18235244
],
[
72.03735475,
6.70232384,
-10.46271153
],
[
-72.03735475,
-6.70232384,
10.46271153
],
[
-72.03985956,
6.69855288,
-10.49622399
],
[
72.03985956,
-6.69855288,
10.49622399
],
[
-72.03735475,
-6.70232384,
-10.46271153
],
[
72.03735475,
6.70232384,
10.46271153
],
[
72.03985956,
-6.69855288,
-10.49622399
],
[
-72.03985956,
6.69855288,
10.49622399
],
[
-27.49328455,
8.82737526,
15.02734861
],
[
27.49328455,
-8.82737526,
-15.02734861
],
[
-27.44431032,
-8.8288795,
-15.05196185
],
[
27.44431032,
8.8288795,
15.05196185
],
[
-27.49328455,
8.82737526,
-15.02734861
],
[
27.49328455,
-8.82737526,
15.02734861
],
[
27.44431032,
8.8288795,
-15.05196185
],
[
-27.44431032,
-8.8288795,
15.05196185
]
] |
[] | null | null | null | null | null | null | 73.108021
| 50.513161
| null |
CO_1166787466126440307242234
|
11667874661264403072422340040762980501990401219249170523410244319774449243488304900886798205357575151397787344775272845964077848277010021665335341911948573
|
8935152025299926263198528014097949196723792875612355581391024851999553407408006886060345927263998207048031050191227294630678497087606755810306550020909660
|
[
[
7.40650189,
0,
0
],
[
0.00002479,
3.79540186,
0
],
[
0,
0,
11.19004742
]
] |
[
[
2.68451552,
2.2491517,
4.15142778
],
[
4.72201133,
1.54625033,
7.03861975
],
[
6.38763968,
1.54625168,
1.44355128
],
[
1.01888722,
2.24915052,
9.74649642
],
[
2.68450318,
0.35145083,
1.44359615
],
[
4.72202373,
3.44395132,
9.74645155
],
[
1.01887483,
0.35144937,
7.03857487
],
[
6.38765202,
3.44395278,
4.15147266
],
[
2.34421343,
1.33642557,
5.71019555
],
[
5.06231348,
2.45897646,
5.47985198
],
[
1.35909847,
1.33644084,
0.1152078
],
[
6.04742849,
2.45896119,
11.07483939
],
[
5.06230108,
0.56127553,
0.11517151
],
[
2.34422577,
3.2341265,
11.07487574
],
[
6.04741615,
0.56126025,
5.71023185
],
[
1.35911064,
3.23414183,
5.47981568
],
[
0.26911053,
2.3085786,
3.02271097
],
[
7.13741632,
1.48682349,
8.16733656
],
[
3.97237074,
1.48678806,
2.57234836
],
[
3.43415611,
2.30861403,
8.617699
],
[
0.26909819,
0.41087761,
2.57231263
],
[
7.13742872,
3.38452442,
8.61773473
],
[
3.43414377,
0.41091304,
8.16737224
],
[
3.97238314,
3.38448899,
3.02267524
]
] |
[
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_4056"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3731759805321741550343767
|
3731759805321741550343767498599047281534564566180291601730379032151356153701868459957219318046408479358224289106123501719386060812923890212256678140466240
| 2025-04-16T16:08:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.89896
|
[
[
0.0579227,
-6.753509,
5.9872429
],
[
-0.0579227,
6.753509,
-5.9872429
],
[
0.21867043,
6.75595775,
-5.89745186
],
[
-0.21867043,
-6.75595775,
5.89745186
],
[
0.05635532,
-6.74832468,
-5.88011521
],
[
-0.05635532,
6.74832468,
5.88011521
],
[
-0.22827632,
-6.7658295,
-5.99482698
],
[
0.22827632,
6.7658295,
5.99482698
],
[
11.92858998,
10.58010308,
0.78683546
],
[
-11.92858998,
-10.58010308,
-0.78683546
],
[
-11.93203903,
10.57604532,
0.75870297
],
[
11.93203903,
-10.57604532,
-0.75870297
],
[
-11.92569333,
-10.57463904,
0.76636406
],
[
11.92569333,
10.57463904,
-0.76636406
],
[
11.93804893,
-10.5835524,
0.77550817
],
[
-11.93804893,
10.5835524,
-0.77550817
],
[
4.08982397,
-2.37624082,
2.91647635
],
[
-4.08982397,
2.37624082,
-2.91647635
],
[
4.08263881,
2.3827193,
-2.89718756
],
[
-4.08263881,
-2.3827193,
2.89718756
],
[
4.09125828,
-2.38977875,
-2.89077193
],
[
-4.09125828,
2.38977875,
2.89077193
],
[
-4.08587805,
-2.38489512,
-2.91327902
],
[
4.08587805,
2.38489512,
2.91327902
]
] |
[] | null | null | null | null | null | null | 15.97279
| 10.171123
| null |
CO_2573391356949840482999468
|
2573391356949840482999468475373794984818707696222011536837279293270972890922028653190321675388181532115762516137009083363226178623974096780375062917195576
|
12475222086126145476758229083354739507086942276877755868028499182824972687686063717823076483729132026149656567908552734149804571922506055181255012226017656
|
[
[
5.33102508,
0,
0
],
[
0.00002922,
5.67382281,
0
],
[
0,
0,
9.54136267
]
] |
[
[
1.9322575,
3.36230215,
3.53977757
],
[
3.3987968,
2.31152072,
6.00158538
],
[
4.59767671,
2.31152267,
1.23086578
],
[
0.73337759,
3.36230042,
8.31049727
],
[
1.932243,
0.52539085,
1.23090404
],
[
3.3988113,
5.14843218,
8.31045901
],
[
0.73336309,
0.52538874,
6.00154711
],
[
4.59769121,
5.14843429,
3.53981583
],
[
1.68731338,
1.99784952,
4.86888444
],
[
3.64374091,
3.6759734,
4.67247851
],
[
0.9782509,
1.99787237,
0.09823368
],
[
4.35280345,
3.67595055,
9.44312899
],
[
3.64372641,
0.83906194,
0.09820272
],
[
1.68732788,
4.83476092,
9.44315995
],
[
4.35278895,
0.83903909,
4.8689154
],
[
0.97826529,
4.83478383,
4.67244755
],
[
0.19370622,
3.45114068,
2.57736015
],
[
5.13734808,
2.22268219,
6.96400279
],
[
2.85922304,
2.22262931,
2.19335165
],
[
2.47183126,
3.45119356,
7.34801113
],
[
0.19369172,
0.61422922,
2.19332118
],
[
5.13736258,
5.05959365,
7.3480416
],
[
2.47181676,
0.6142821,
6.9640332
],
[
2.85923754,
5.05954077,
2.57732968
]
] |
[
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_4619"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3731634024857753615507230
|
3731634024857753615507230922211066906010303940925526822631680976445130788082984306018096287334761497118375148849727871133048765596408481097821330873503346
| 2025-04-16T18:55:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.657149
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
11.25161097,
36.62662355
],
[
0,
-11.25161097,
-36.62662355
],
[
0,
-11.21791647,
36.63862921
],
[
0,
11.21791647,
-36.63862921
]
] |
[] | null | null | null | null | null | null | 38.3175
| 25.544467
| null |
CO_1340211169653589906119296
|
13402111696535899061192962113251943295999648638594535686266393289936476431448554370162002719424177537694090021345043922867783743176000457179307269659453528
|
210213507617687688946892162596583645272063798313447783104401164938687694566731668136019331983443626476416599469701837787161703573048175214167277333334218
|
[
[
4.02373983,
0,
0
],
[
0,
3.78275797,
0
],
[
0,
-0.0000745,
5.37992238
]
] |
[
[
2.01186974,
1.89134185,
2.6899613
],
[
0,
0,
0
],
[
2.01186974,
0.73718934,
1.04846769
],
[
2.01186974,
3.04549436,
4.33145497
],
[
0,
1.15412276,
3.73843004
],
[
0,
2.62856094,
1.64149256
]
] |
[
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_1536"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3746797002863564231838807
|
3746797002863564231838807693843857883272611325422723101398379744064121985930187245037485754887007656855437669183923213915948870912071780154857732192168995
| 2025-04-16T19:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,922.872091
|
[
[
-25.3062807,
88.65774688,
-157.61889227
],
[
25.3062807,
-88.65774688,
157.61889227
],
[
-25.20666689,
-88.65473866,
157.56362812
],
[
25.20666689,
88.65473866,
-157.56362812
],
[
-25.30574899,
88.65259059,
157.48629771
],
[
25.30574899,
-88.65259059,
-157.48629771
],
[
25.19522096,
88.66019563,
157.70596135
],
[
-25.19522096,
-88.66019563,
-157.70596135
],
[
57.21768534,
-101.3183558,
132.60372877
],
[
-57.21768534,
101.3183558,
-132.60372877
],
[
-57.18941299,
-101.33580483,
132.6059816
],
[
57.18941299,
101.33580483,
-132.6059816
],
[
-57.22638863,
101.30655314,
132.58528653
],
[
57.22638863,
-101.30655314,
-132.58528653
],
[
57.18348716,
101.34071621,
132.61741365
],
[
-57.18348716,
-101.34071621,
-132.61741365
],
[
100.19108604,
-28.90829268,
58.12976883
],
[
-100.19108604,
28.90829268,
-58.12976883
],
[
100.18078762,
28.91606562,
-58.14920456
],
[
-100.18078762,
-28.91606562,
58.14920456
],
[
100.18851837,
-28.91874512,
-58.14483196
],
[
-100.18851837,
28.91874512,
58.14483196
],
[
-100.1916319,
-28.91544275,
-58.14096305
],
[
100.1916319,
28.91544275,
58.14096305
]
] |
[] | null | null | null | null | null | null | 182.665267
| 159.460467
| null |
CO_2226261015661157029138972
|
2226261015661157029138972218375454039975374391538330969084119359583518135974848709311293689629056204320569632605499708387905498650501138134153678193184238
|
10408102617985840783464103603986430615915485378883206962899893830970911008187439564314449666266941069019635564985205421183519429060210869400855582397593432
|
[
[
5.62086732,
0,
0
],
[
0.00002212,
3.98820167,
0
],
[
0,
0,
8.73274008
]
] |
[
[
2.03730725,
2.3634046,
3.23978428
],
[
3.58358228,
1.62479707,
5.49295589
],
[
4.84764401,
1.62479846,
1.12655089
],
[
0.77324552,
2.3634034,
7.60618933
],
[
2.03729619,
0.36930386,
1.1265859
],
[
3.58359334,
3.61889795,
7.60615433
],
[
0.77323446,
0.36930238,
5.49292084
],
[
4.84765507,
3.61889943,
3.23981929
],
[
1.77904783,
1.40431362,
4.45625043
],
[
3.8418417,
2.58388809,
4.27648974
],
[
1.03143439,
1.40432969,
0.08990846
],
[
4.58945524,
2.58387202,
8.64283143
],
[
3.84183069,
0.58978721,
0.08988011
],
[
1.77905884,
3.39841446,
8.64285979
],
[
4.58944418,
0.58977119,
4.45627874
],
[
1.0314453,
3.39843058,
4.27646139
],
[
0.20423268,
2.42585033,
2.35893097
],
[
5.41665686,
1.56235138,
6.3738092
],
[
3.01467262,
1.56231419,
2.00746689
],
[
2.60621691,
2.42588752,
6.72527314
],
[
0.20422162,
0.43174945,
2.00743897
],
[
5.41666792,
3.55645221,
6.72530102
],
[
2.6062059,
0.43178664,
6.37383703
],
[
3.01468363,
3.55641507,
2.3589031
]
] |
[
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_4453"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3753671930209798856210050
|
3753671930209798856210050644038247412539174059640246152955483614220989585534528987044236183041883099248896231434239488288395546382695333556829276106155338
| 2025-04-16T16:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.055578
|
[
[
-0.02437514,
-0.0384867,
56.15561434
],
[
0.02437514,
0.0384867,
-56.15561434
],
[
-0.00121036,
0.01103313,
-10.00266087
],
[
0.00121036,
-0.01103313,
10.00266087
],
[
-0.03906739,
-0.00743007,
-16.87628283
],
[
0.03906739,
0.00743007,
16.87628283
]
] |
[] | null | null | null | null | null | null | 56.155633
| 27.67821
| null |
CO_5509959884009739029266927
|
5509959884009739029266927619051323126059710995907484833211414914508732449679772164237736999685286231888193982909782322990492009942032041349600839130838639
|
12596891158321394936106893107887510976233712890681317923966885859787904738868289248899783966612207395685716644521732925284688396202526561530603759675325199
|
[
[
4.09313805,
0,
0
],
[
-0.00000827,
3.70331579,
0
],
[
-2.0465979,
-1.85169507,
4.98747337
]
] |
[
[
-0.00017892,
2.77762599,
1.2468681
],
[
2.04671048,
-0.92600516,
3.74060467
],
[
0.00004159,
0.92582197,
0.81241857
],
[
2.0464898,
0.92579875,
4.17505431
],
[
-0.00002099,
-0.92580903,
3.30615515
],
[
2.04655238,
2.77742969,
1.68131773
]
] |
[
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_7030"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3751713208602118388952364
|
3751713208602118388952364649188827773032502957204059079665269749284843479005990425338531060689752404166129915981669828325328000358955378116435259790004385
| 2025-04-16T20:19:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.38275
|
[
[
-0.00470158,
-0.00872451,
-1.02231082
],
[
0.08975594,
0.07101981,
-0.1657851
],
[
-1.60574879,
-0.00800368,
-1.53262309
],
[
0.09196687,
-0.07059287,
-0.16481256
],
[
0.39273214,
0.00318346,
-0.36930123
],
[
-0.07553935,
0.30894393,
-0.39465598
],
[
1.0350931,
-0.00265148,
0.03372933
],
[
-0.07771517,
-0.30810446,
-0.39909879
],
[
-0.40337342,
0.00051783,
0.82926808
],
[
-0.03445696,
-0.30089806,
0.0973539
],
[
-0.44571516,
-0.00097961,
-1.02854468
],
[
-0.0352616,
0.30623639,
0.08757304
],
[
-0.34176385,
0.00034286,
0.79400648
],
[
-0.05687316,
0.43401045,
-0.2976659
],
[
0.42944873,
0.00077661,
-0.17778369
],
[
-0.05583776,
-0.43142863,
-0.29351017
],
[
-0.02402548,
0.23347451,
0.79855431
],
[
0.40629783,
0.00330237,
-0.07372027
],
[
-0.02197537,
-0.24343034,
0.79595862
],
[
-0.61925223,
0.00221773,
0.23667185
],
[
-0.13722593,
-0.57063474,
-0.23255803
],
[
-0.17259257,
0.00340033,
0.31559738
],
[
-0.13757587,
0.57539918,
-0.23634994
],
[
0.54466446,
0.00028681,
0.11478171
],
[
-0.06354757,
0.15667581,
0.22401556
],
[
0.25913702,
0.00095839,
-0.07331455
],
[
-0.06309994,
-0.15438815,
0.22388957
],
[
-0.44990598,
-0.00085362,
0.30986748
],
[
0.04106851,
-0.14029755,
0.14303311
],
[
0.04013788,
0.1442013,
0.14241732
],
[
0.77748127,
-0.00313448,
-0.30140202
],
[
0.6374776,
-0.00148329,
1.13756138
],
[
-0.13075452,
-0.2302701,
-0.42807048
],
[
-0.2644963,
0.0023927,
0.3899544
],
[
-0.13156596,
0.22407161,
-0.42531396
],
[
0.56930546,
0.00044082,
-0.2246523
],
[
0.07001218,
-0.59581452,
0.01267044
],
[
0.06911665,
0.00171405,
-0.22772365
],
[
0.07084484,
0.59299488,
0.01291534
],
[
-0.05331908,
-0.00120329,
-0.8037174
],
[
0.0957517,
0.1692902,
0.76757442
],
[
0.09703199,
-0.1633573,
0.76907159
],
[
-0.36117863,
0.00052464,
-0.04326529
],
[
-0.03340062,
-0.24581596,
0.21220582
],
[
0.11763618,
0.00301529,
0.2598788
],
[
-0.03406512,
0.24268175,
0.207609
]
] |
[] | null | null | null | null | null | null | 2.219781
| 0.594751
| null |
CO_8402288377915845738377831
|
8402288377915845738377831747792460643355881685292844807718696957365196777530687055051666979375832701055644048907761369389423897285864796339033737986313545
|
12615085226488948550973294636739034826139706668297380043626992455485209067652155293169160511808626238273449899214886606276290368246798563981854443238811930
|
[
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] |
[
[
1.92325067,
4.7539366,
6.19402239
],
[
3.8029369,
6.62349846,
1.17706361
],
[
1.82000523,
0.95073399,
5.94746321
],
[
3.80299141,
2.88448671,
1.17706328
],
[
-1.91762816,
4.75406666,
6.09801446
],
[
-0.00310329,
6.67040859,
1.25423924
],
[
-1.82710583,
0.9509211,
6.01849409
],
[
-0.00306155,
2.8375444,
1.25430789
],
[
3.80340574,
0.95081435,
8.63578803
],
[
5.67892457,
2.87632232,
3.63754235
],
[
3.82329869,
-2.85232947,
8.5531248
],
[
5.67893087,
-0.97495325,
3.63760341
],
[
0.03718906,
0.95074963,
8.38878725
],
[
1.91650167,
2.80556259,
3.60232109
],
[
-0.01653681,
-2.85244603,
8.51616712
],
[
1.91646743,
-0.90439491,
3.60232597
],
[
2.0009316,
2.90824645,
5.60069314
],
[
3.84952192,
4.75395346,
0.72112739
],
[
2.00092088,
-1.00671014,
5.60084638
],
[
3.77504976,
0.95078807,
0.78280007
],
[
-2.04193413,
2.8285938,
5.6736042
],
[
-0.04681452,
4.75394146,
0.84432867
],
[
-2.04191603,
-0.92695261,
5.67362996
],
[
0.02530265,
0.95081545,
0.87578973
],
[
3.79727598,
2.86620089,
8.97032738
],
[
5.74424452,
4.75391757,
4.11592547
],
[
3.79726445,
-0.96457426,
8.9703554
],
[
5.64821154,
0.95080091,
4.02131517
],
[
0.01345945,
2.82886155,
8.86214723
],
[
0.01352003,
-0.9272435,
8.86217048
],
[
1.97081921,
0.95064892,
3.99469157
],
[
2.02686627,
0.95089823,
7.94736402
],
[
3.78376139,
3.02550109,
3.21610615
],
[
1.90224935,
-2.85237375,
8.13194065
],
[
3.78376569,
-1.12393556,
3.21610923
],
[
-2.0088063,
0.95089211,
7.99389882
],
[
0.0178389,
2.93117208,
3.27407487
],
[
-1.90218938,
-2.85229433,
8.11121201
],
[
0.01781736,
-1.02968039,
3.27409088
],
[
3.81013136,
4.75397871,
6.55519393
],
[
5.69399621,
6.67970791,
1.66161382
],
[
5.69400069,
2.82812441,
1.66162864
],
[
-0.0117116,
4.7539388,
6.4867251
],
[
1.90653148,
6.59325697,
1.61532811
],
[
0.00769306,
0.95076751,
6.39690593
],
[
1.90656027,
2.91466509,
1.61539043
]
] |
[
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_7539"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3751106365703054139874785
|
3751106365703054139874785077493409807180712101210400147817860976500014364593937670580922686563377016570379787878910563555519688664286259555296107626449484
| 2025-04-16T20:43:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.390131
|
[
[
55.17192328,
-44.0534734,
22.20556285
],
[
-55.17192328,
44.0534734,
-22.20556285
],
[
-97.97760795,
-5.36675935,
43.5943882
],
[
97.97760795,
5.36675935,
-43.5943882
],
[
55.16960051,
-44.02853144,
-22.21155888
],
[
-55.16960051,
44.02853144,
22.21155888
],
[
97.97869233,
5.37631626,
43.60367245
],
[
-97.97869233,
-5.37631626,
-43.60367245
],
[
-18.65843732,
1.11566982,
-21.598925
],
[
18.65843732,
-1.11566982,
21.598925
],
[
27.9627245,
-23.97573263,
-1.0617842
],
[
-27.9627245,
23.97573263,
1.0617842
],
[
18.65116807,
-1.12291812,
-21.60175172
],
[
-18.65116807,
1.12291812,
21.60175172
],
[
-27.95536437,
23.97827227,
-1.06055969
],
[
27.95536437,
-23.97827227,
1.06055969
],
[
-11.20053765,
-23.66825077,
-33.17628511
],
[
11.20053765,
23.66825077,
33.17628511
],
[
31.72196496,
-36.96004766,
-43.75265207
],
[
-31.72196496,
36.96004766,
43.75265207
],
[
-11.20119535,
-23.6621429,
33.17853794
],
[
11.20119535,
23.6621429,
-33.17853794
],
[
-31.72067759,
36.9573121,
-43.75544368
],
[
31.72067759,
-36.9573121,
43.75544368
]
] |
[] | null | null | null | null | null | null | 107.37788
| 59.087639
| null |
CO_1852220730513618389515277
|
185222073051361838951527779749879112604324318227937661058901201896334426929227144904479799494100446891929651953478670262168951668341157335611877779294407
|
1043830456175304595418728621138223048557347634897215329159451998398210965409952232723699427776959318237516250389496851540342321706555671702304011957396879
|
[
[
4.98131299,
0,
0
],
[
1.30504052,
5.13848997,
0
],
[
0,
0,
8.98702529
]
] |
[
[
2.57885223,
3.04506455,
3.33412245
],
[
3.70750142,
2.09342576,
5.65290334
],
[
4.82773596,
2.09342754,
1.15935456
],
[
1.45861772,
3.04506298,
7.82767133
],
[
1.92633208,
0.4758196,
1.1593906
],
[
4.3600216,
4.66267091,
7.8276353
],
[
0.80609746,
0.47581763,
5.65286731
],
[
5.48025621,
4.66267283,
3.33415848
],
[
2.03614397,
1.80934978,
4.58601043
],
[
4.25020963,
3.32914053,
4.40101536
],
[
1.37360086,
1.80937052,
0.09252649
],
[
4.91275286,
3.32911988,
8.89449905
],
[
3.59768946,
0.75989543,
0.09249733
],
[
2.6886642,
4.37859488,
8.89452821
],
[
4.26023268,
0.75987473,
4.58603959
],
[
2.02612093,
4.37861563,
4.40098621
],
[
0.97478225,
3.125521,
2.42761988
],
[
5.31157136,
2.01296931,
6.55940591
],
[
3.18287781,
2.01292139,
2.06592162
],
[
3.10347585,
3.12556897,
6.92110402
],
[
0.32226207,
0.5562759,
2.06589292
],
[
5.96409159,
4.58221446,
6.92113272
],
[
2.45095567,
0.55632382,
6.55943457
],
[
3.83539799,
4.58216649,
2.42759117
]
] |
[
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_3411"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3754004550824723735977487
|
3754004550824723735977487230170573920223939523589221985022880697116060669419059088361346904216245376308084355214886498118924159567218908141255932881011127
| 2025-04-16T18:29:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -78,964.845725
|
[
[
0.27793628,
0.32248186,
-0.6038114
],
[
-0.50142013,
0.49732019,
1.32639234
],
[
-0.02429133,
-1.1592709,
-0.03421913
],
[
0.29557388,
-1.05437508,
-0.83211548
],
[
0.41484738,
-0.72681394,
0.97095776
],
[
1.46401012,
0.64352942,
1.34420492
],
[
0.43983831,
1.36748888,
-1.26443283
],
[
-1.19076835,
0.28997705,
1.92088467
],
[
-0.3937044,
-0.72464492,
0.97039803
],
[
-1.43950899,
0.64026922,
1.36026862
],
[
-0.43517183,
1.37754948,
-1.23928108
],
[
1.17566331,
0.29143911,
1.93324
],
[
0.07300679,
-1.20045832,
-0.03899065
],
[
-0.30933577,
-1.05296173,
-0.8353618
],
[
-0.2739343,
0.31783634,
-0.60576328
],
[
0.45040966,
0.51471316,
1.33001636
],
[
0.63500109,
-0.87146287,
1.00004864
],
[
-0.68077799,
-0.28426783,
-1.43971879
],
[
1.00537282,
-1.39259874,
-0.13467949
],
[
0.52128961,
-0.13211863,
-0.6929725
],
[
-0.3892899,
-0.79372674,
-0.06198754
],
[
-0.19718459,
2.04385918,
-0.91654043
],
[
-0.49076469,
-0.40423412,
0.607981
],
[
0.16419677,
0.50889918,
-0.92718879
],
[
-1.02814576,
-1.39514518,
-0.15707473
],
[
-0.54820439,
-0.12445073,
-0.71570353
],
[
-0.63120184,
-0.8680277,
0.99412255
],
[
0.68119786,
-0.30637626,
-1.44702314
],
[
0.38234936,
-0.81118257,
-0.08579587
],
[
0.1783505,
2.05841836,
-0.89879752
],
[
0.42262031,
-0.40285559,
0.59696203
],
[
-0.1710954,
0.50859115,
-0.89359226
],
[
2.11833511,
0.37829868,
0.51891787
],
[
-0.03436608,
-0.02641817,
-0.11534145
],
[
0.84616417,
0.40393316,
0.4683904
],
[
-0.35428708,
-0.73770721,
-0.43457019
],
[
0.94182498,
0.78696825,
0.47679301
],
[
-0.00046885,
-0.68694164,
-0.19007643
],
[
-0.18093912,
0.74837652,
-0.97721938
],
[
1.20609053,
0.37660558,
-0.747355
],
[
-0.84272901,
0.40631198,
0.46676017
],
[
0.35492382,
-0.74137312,
-0.42010162
],
[
-2.10410437,
0.37035785,
0.50153904
],
[
0.04549717,
-0.02925877,
-0.1252483
],
[
-0.945932,
0.78579979,
0.46560586
],
[
-0.0072551,
-0.69386803,
-0.18854416
],
[
0.21247167,
0.74864945,
-0.9737072
],
[
-1.19563783,
0.36939919,
-0.74175109
],
[
-0.74250648,
-1.49403135,
0.10463703
],
[
-0.13891222,
0.38025055,
-0.18825735
],
[
1.2744235,
-0.24527745,
0.30488617
],
[
-1.62730456,
-2.8398246,
0.87208574
],
[
0.89084989,
-0.69081763,
-0.69927629
],
[
-0.93489179,
-0.18566165,
0.18282106
],
[
-0.69938133,
1.42890961,
-0.03531739
],
[
0.71836916,
-1.48723096,
0.10050934
],
[
0.14474716,
0.38534397,
-0.19457502
],
[
-1.26919047,
-0.24959399,
0.31949433
],
[
1.64207381,
-2.84935348,
0.86529922
],
[
0.72056621,
1.41449002,
-0.0292517
],
[
-0.87773156,
-0.68956537,
-0.6956033
],
[
0.93106478,
-0.16597394,
0.20079472
],
[
1.91401406,
-1.85079521,
-0.23479698
],
[
2.79063349,
0.80664181,
0.54201271
],
[
-0.58199685,
1.43151211,
-0.02515883
],
[
-0.65233094,
-0.48539153,
0.36841985
],
[
-0.0387316,
1.06462453,
-0.48277489
],
[
-0.2193001,
0.94085952,
1.48377484
],
[
-0.41430859,
0.04623868,
-0.4261186
],
[
-0.92797221,
-1.31200079,
-0.44075479
],
[
0.0398791,
1.0474487,
-0.49727121
],
[
0.2181945,
0.94591077,
1.48715395
],
[
0.41944392,
0.04579105,
-0.42456538
],
[
0.92040935,
-1.33904863,
-0.46087625
],
[
0.58589379,
1.4297001,
-0.03421206
],
[
0.6396605,
-0.47268599,
0.38459539
],
[
-1.91780624,
-1.84395291,
-0.22935362
],
[
-2.78887046,
0.8327593,
0.56279895
],
[
0.88765256,
-1.26851862,
0.24798498
],
[
-1.35569302,
0.06922168,
-0.74550109
],
[
0.33747507,
1.34223917,
0.25727604
],
[
0.78750704,
-0.38111805,
0.20736437
],
[
1.47011091,
-0.57827461,
-0.12919422
],
[
0.70162001,
-0.46499714,
0.25146913
],
[
-0.77741134,
2.87120314,
0.29057162
],
[
-0.09496121,
1.33716669,
-0.97306365
],
[
-0.31268005,
1.33455005,
0.27503283
],
[
-0.79006055,
-0.37862739,
0.19579926
],
[
-0.88423834,
-1.26462876,
0.25014692
],
[
1.37169359,
0.05513108,
-0.74511632
],
[
-1.48235468,
-0.58556481,
-0.13090826
],
[
-0.70344617,
-0.45703536,
0.25223159
],
[
0.78364492,
2.87938179,
0.28243487
],
[
0.10570753,
1.35406986,
-0.98215879
]
] |
[] | null | null | null | null | null | null | 3.400583
| 1.461982
| null |
CO_1174808324906020080795104
|
11748083249060200807951043294561608464136825871981188211166843697828495522873947920812080805648613729341480168188029773438569159916278107993409019151736672
|
1449582164463770674780590102669892905472104733229694446390758150061384882779473114878473218234620977060196909946447126898927361860315098588792873644772554
|
[
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] |
[
[
7.17771038,
8.68610069,
3.27677295
],
[
7.0774224,
3.32127667,
3.44759464
],
[
1.800155,
8.77657944,
3.47716242
],
[
1.83142288,
3.41021437,
3.49445088
],
[
8.36493427,
7.68359485,
5.74149092
],
[
8.52197883,
2.19417393,
5.81837945
],
[
3.34427725,
7.63704457,
5.80188198
],
[
3.19599465,
2.23224863,
5.81100692
],
[
9.74996595,
7.68359699,
1.10961054
],
[
9.59344041,
2.19432808,
1.18661487
],
[
4.41961922,
7.63669135,
1.17026768
],
[
4.56747586,
2.23240861,
1.17926177
],
[
5.96327748,
8.7765997,
8.10893924
],
[
5.93216052,
3.41035832,
8.12620157
],
[
0.58611247,
8.6860752,
7.90844725
],
[
0.68657422,
3.32132752,
8.07945855
],
[
7.04230509,
6.05909315,
1.17594063
],
[
7.02794335,
0.54035468,
1.21136775
],
[
1.89167584,
6.04330582,
1.22610681
],
[
1.91204174,
0.86157196,
1.33865164
],
[
8.47082677,
10.4939993,
8.07492159
],
[
8.51365401,
4.95147765,
8.05551421
],
[
3.50359517,
10.42262869,
7.93777555
],
[
3.28476187,
4.93529084,
8.08769103
],
[
5.87199227,
6.04315416,
5.85770957
],
[
5.85145988,
0.86181796,
5.97033316
],
[
0.72153294,
6.05912755,
5.80770974
],
[
0.73587909,
0.54044899,
5.84329593
],
[
9.64461226,
10.49400977,
3.44337014
],
[
9.60154709,
4.95166183,
3.42389072
],
[
4.26094976,
10.42271228,
3.30582157
],
[
4.47871984,
4.93518126,
3.4559001
],
[
6.75339067,
7.47282598,
4.71873061
],
[
6.84676366,
1.90862273,
4.70567586
],
[
1.60174874,
7.43778316,
4.75378579
],
[
1.67393641,
1.88828871,
4.69398206
],
[
8.60557657,
9.12507758,
4.54700604
],
[
8.71879779,
3.58483629,
4.5300675
],
[
3.49478339,
9.10836501,
4.55428434
],
[
3.56505195,
3.55405064,
4.52404109
],
[
6.16184192,
7.4377491,
0.12209833
],
[
6.0895044,
1.8883406,
0.06224193
],
[
1.01010648,
7.47280689,
0.08702024
],
[
0.91675302,
1.90848868,
0.0739486
],
[
9.50957938,
9.12510308,
9.17867099
],
[
9.39633064,
3.5848222,
9.1617451
],
[
4.26890684,
9.10847427,
9.18591008
],
[
4.19840593,
3.5541581,
9.15582211
],
[
8.72904805,
6.34641196,
0.06865811
],
[
8.69679035,
0.8327891,
0.09906103
],
[
3.56668812,
6.34741269,
0.09209799
],
[
3.30190007,
0.65415235,
0.07084246
],
[
6.85638294,
10.16394502,
9.19408822
],
[
6.81623114,
4.67549344,
9.20246422
],
[
1.65472247,
4.67871188,
9.16307646
],
[
9.38610283,
6.3464172,
4.70046748
],
[
9.41825537,
0.83278296,
4.73084566
],
[
4.19685018,
6.34738281,
4.7238042
],
[
4.46165522,
0.65416019,
4.70263772
],
[
6.108747,
4.67875518,
4.53130692
],
[
0.9072468,
10.16392915,
4.56235208
],
[
0.94736749,
4.67545674,
4.57067102
],
[
5.40782334,
9.01131142,
2.69274398
],
[
5.36676268,
3.36465075,
2.45224495
],
[
0.15857508,
8.84045443,
2.51232222
],
[
0.20291196,
3.35447504,
2.49553018
],
[
10.10497515,
7.59608235,
6.75751148
],
[
10.19026879,
2.14514226,
6.76212787
],
[
4.96582692,
7.64867118,
6.79462144
],
[
4.95672113,
2.19579276,
6.78708573
],
[
8.01020564,
7.5960493,
2.12582194
],
[
7.92490415,
2.14519577,
2.1303342
],
[
2.79780261,
7.64866571,
2.16281628
],
[
2.80675688,
2.19575037,
2.1553117
],
[
7.60506521,
8.84047955,
7.14414315
],
[
7.56065543,
3.35448645,
7.12726026
],
[
2.35601898,
9.01148594,
7.32452569
],
[
2.39679537,
3.36460778,
7.0839022
],
[
5.38937616,
6.17744747,
2.16818256
],
[
5.32069997,
0.58243266,
2.09304977
],
[
0.22597239,
6.08838511,
2.11770734
],
[
0.1575601,
0.58751275,
2.1250329
],
[
10.2366616,
10.42184193,
7.2050009
],
[
10.14676928,
4.90106776,
7.11844877
],
[
5.10478045,
10.37844212,
7.05153865
],
[
4.97766235,
4.88738667,
7.12708328
],
[
7.53749696,
6.08842778,
6.74943567
],
[
7.60607768,
0.58762897,
6.75677068
],
[
2.3742285,
6.17745471,
6.79991962
],
[
2.44290919,
0.58246943,
6.72479416
],
[
7.87861711,
10.4218454,
2.57323394
],
[
7.96838537,
4.9010689,
2.48674407
],
[
2.65932312,
10.37849748,
2.42008783
],
[
2.78582586,
4.88727766,
2.49528497
]
] |
[
true,
true,
true
] |
O62Ti32
|
O31Ti16
|
A31B16
|
[
"O",
"Ti"
] |
[
0.6595744680851063,
0.3404255319148936
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 94
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7495"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3755173888456041998647503
|
3755173888456041998647503755366428213980631406156662444640585651828997253076980694900643542778112282060208797494351709501607913446996915662307918130698008
| 2025-04-16T18:09:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.036289
|
[
[
-13.05481728,
-32.90868262,
31.29218017
],
[
-22.15120838,
-82.12041058,
-2.00987787
],
[
1.98563552,
25.42710742,
24.44224082
],
[
49.89266703,
61.59934708,
-23.05693229
],
[
18.36240846,
22.65799459,
-5.06195727
],
[
12.99825896,
4.95339499,
-9.39094374
],
[
1.23343199,
-15.79871521,
-8.42682148
],
[
-22.10478086,
29.80998659,
-6.16862964
],
[
-18.54907775,
-76.38509858,
-7.4702482
],
[
-3.90036334,
8.49099164,
5.90472818
],
[
30.92237526,
33.04038845,
38.63557106
],
[
1.78748547,
-18.70765646,
23.48205033
],
[
7.75804208,
19.73937045,
-43.2072812
],
[
-4.2122597,
-18.05291895,
-8.33326656
],
[
-22.73840342,
7.48927113,
-27.37422821
],
[
18.74263098,
40.35081248,
5.27041989
],
[
-7.20214883,
-12.42449681,
-47.41015895
],
[
5.91001045,
23.3915039,
-21.93595924
],
[
-14.67794489,
-11.24189297,
-29.74670487
],
[
16.25437912,
77.37974603,
-2.96710178
],
[
-14.95977811,
19.12146137,
-48.58684378
],
[
-11.90076553,
-52.87008138,
-45.5382907
],
[
-10.71563592,
19.64522776,
20.37306295
],
[
-29.43294753,
15.53503035,
20.40540694
],
[
1.4993207,
-54.04473732,
8.21116662
],
[
-1.89925896,
-12.13433092,
8.20421221
],
[
10.28056232,
28.23221627,
36.83586278
],
[
-13.38491806,
19.24192427,
-19.04596392
],
[
6.48212821,
-65.25421636,
48.51556518
],
[
0.09349206,
43.92679786,
-27.4463324
],
[
-15.52063906,
44.95441191,
37.41084236
],
[
-21.66648162,
-4.51509603,
46.88423089
],
[
-59.89757366,
-16.61364071,
8.92039167
],
[
38.12926758,
-8.13404601,
-26.54344174
],
[
7.73447865,
14.40358391,
11.6338553
],
[
29.07796057,
-7.67061597,
34.08058178
],
[
53.8090938,
-9.02182429,
5.73350706
],
[
-53.87335512,
-35.68305649,
31.91277583
],
[
-24.70798259,
-18.09201436,
-35.4375902
],
[
33.95609622,
-17.96535978,
28.3044742
],
[
-2.7617037,
30.6884738,
-12.32292406
],
[
20.11442961,
18.0042873,
-17.63555969
],
[
39.87131194,
0.1107449,
15.38183161
],
[
4.88229845,
-64.99810171,
-14.76178181
],
[
2.32565022,
11.12639751,
17.77075674
],
[
-24.79137189,
15.31650006,
-19.72687498
]
] |
[] | null | null | null | null | null | null | 85.079242
| 45.50513
| null |
CO_1261616199979087163481219
|
12616161999790871634812195551769654856748949701728191000367394763814684167751309822418605838431450269916856086833473621587957110603283904168662840277369861
|
5160224866157673497776121944487397079660219598618082313637472890586762876266551125593199407329826511360719248525149252803980225735679118914775853991174173
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.93923946,
4.80807846,
6.1509776
],
[
3.68758199,
6.97170098,
1.22312299
],
[
2.05146944,
0.63953447,
6.04843262
],
[
3.60996899,
2.71365502,
1.19873999
],
[
-1.88020953,
4.68933548,
6.1126966
],
[
-0.20541401,
6.66547499,
1.28607201
],
[
-1.78103155,
0.99663142,
6.07064764
],
[
-0.01969698,
2.83070998,
1.135165
],
[
3.94503645,
1.14580146,
8.4387796
],
[
5.69824101,
2.83156597,
3.465685
],
[
3.84597447,
-2.77926553,
8.47283761
],
[
5.61009701,
-0.92681802,
3.69784601
],
[
0.14801744,
0.94847344,
8.36621062
],
[
1.86198699,
2.66678801,
3.59184202
],
[
0.08698044,
-2.78417556,
8.48748164
],
[
1.79906797,
-1.218374,
3.66646702
],
[
1.62799047,
-1.09660957,
5.81220261
],
[
3.442724,
1.009527,
0.66645001
],
[
-1.94001153,
2.86610347,
5.82573261
],
[
-0.33322598,
4.75866098,
0.895454
],
[
-1.61939753,
-1.04174257,
5.75293963
],
[
0.07634303,
1.07710097,
0.90849801
],
[
3.83657745,
2.92580244,
8.86694062
],
[
5.94468102,
4.70932202,
3.885413
],
[
4.00872045,
-0.71281456,
8.9517526
],
[
5.65857198,
0.98891099,
4.07224098
],
[
0.02195747,
2.72575846,
8.96226661
],
[
2.001419,
4.40713901,
4.29897602
],
[
-0.12572553,
-0.79299052,
8.64813562
],
[
1.97191102,
0.81345402,
4.19445002
],
[
2.02087945,
0.61580642,
7.95056761
],
[
3.777511,
2.83089302,
3.06080699
],
[
2.01158646,
-2.62413156,
8.15622663
],
[
3.669841,
-1.04910898,
3.580985
],
[
-1.83873357,
1.04207944,
7.99959863
],
[
-0.05696,
2.786787,
3.094457
],
[
-1.96226058,
-2.78721155,
8.06880163
],
[
0.034408,
-0.679521,
3.10521702
],
[
3.84432243,
4.95903347,
6.57099061
],
[
5.493432,
-0.582693,
1.59590799
],
[
3.91268245,
0.63528845,
6.4836326
],
[
5.56063899,
2.61239198,
1.57922398
],
[
0.00788146,
4.48885847,
6.52793061
],
[
1.90564602,
-0.50088299,
1.83027202
],
[
0.12047747,
1.03748745,
6.34566265
],
[
1.87827999,
3.00895698,
1.68415401
]
] |
[
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_7718"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3752620445338018037754493
|
3752620445338018037754493174883690401389043739323508668022576249995566281846301788929737333992961006518467993878096529037835696656319017611165511062456768
| 2025-04-16T18:55:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.471182
|
[
[
-0.12847366,
-0.28643685,
283.69507239
],
[
0.12847366,
0.28643685,
-283.69507239
],
[
0.08962288,
0.13472847,
-97.77707909
],
[
-0.08962288,
-0.13472847,
97.77707909
],
[
-0.03840996,
-0.005688,
-5.88098271
],
[
0.03840996,
0.005688,
5.88098271
]
] |
[] | null | null | null | null | null | null | 283.695246
| 129.117857
| null |
CO_4378208210500972824454973
|
4378208210500972824454973910183307703246749254400854348890945272120486891203544002661106974320684719106409557116826840564417211317578398778679167722756756
|
6631000451101501005839555955294400981844167602405419442339894511187286675015885004754840120165704354110671752485388744996631424233387393899825051279074861
|
[
[
4.24241173,
0,
0
],
[
-0.00000728,
3.1356958,
0
],
[
-2.12123183,
-1.56788892,
4.81642291
]
] |
[
[
-0.00018321,
2.35188732,
1.20410544
],
[
2.12135563,
-0.78408043,
3.61231674
],
[
0.00004425,
0.78391653,
0.7845558
],
[
2.12112801,
0.78389031,
4.03186639
],
[
-0.00001899,
-0.78391351,
3.1927671
],
[
2.1211912,
2.35172024,
1.62365514
]
] |
[
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_6841"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3756097888907044727071530
|
3756097888907044727071530479492637429198383803966678874083410952749463402325202193172839883812403626408510947237116155074280940558952612879430667783937709
| 2025-04-16T18:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.719523
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.21671828,
8.97434015
],
[
0,
0.21671828,
-8.97434015
],
[
0,
0.21946092,
8.97370367
],
[
0,
-0.21946092,
-8.97370367
]
] |
[] | null | null | null | null | null | null | 8.976956
| 5.984448
| null |
CO_1250561742602048456050679
|
1250561742602048456050679209637724073676624380282625524577041292213545490404378264905466441029139533656264697024158638927762956835750686776707419709358528
|
1234155560043601100220241424890069534937387280176988596472586297600588800108286130966577120441483606170418359249942244862199895037643231090416740806764187
|
[
[
3.6491798,
0,
0
],
[
0,
3.81181177,
0
],
[
0,
-0.00006662,
4.96329613
]
] |
[
[
1.82458974,
1.90587252,
2.48164801
],
[
0,
0,
0
],
[
1.82458974,
0.74285298,
0.96727329
],
[
1.82458974,
3.06889206,
3.99602268
],
[
0,
1.16299289,
3.44892239
],
[
0,
2.64875215,
1.51437363
]
] |
[
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_1489"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3760943414895277961006597
|
3760943414895277961006597248243278424418322972113069422935598996770844300956821807897788141700301869251829950363792506011542428309357768534010627076863652
| 2025-04-16T19:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.968366
|
[
[
12.38181902,
31.9842713,
5.00891112
],
[
30.82115924,
37.16431265,
-1.31381987
],
[
0.7033131,
-2.08072271,
-38.32809628
],
[
12.66758429,
6.39339379,
-11.09250736
],
[
0.10839411,
-6.86688442,
-42.76412663
],
[
48.06629595,
8.34436254,
16.09837489
],
[
-13.42037558,
26.55386642,
-41.25452846
],
[
11.11714155,
17.24356933,
2.29927423
],
[
5.84787598,
-42.92760284,
65.29430527
],
[
22.20115515,
-42.92870844,
6.59994644
],
[
-35.00034758,
25.9261275,
0.0823958
],
[
25.50669745,
28.55599939,
-11.51441419
],
[
-64.93684888,
0.39227716,
13.80264794
],
[
-48.17290581,
-9.8910346,
-14.45002531
],
[
-44.68218458,
-2.46117626,
55.06611071
],
[
-9.43008134,
-19.59072635,
3.52800463
],
[
-1.00405035,
-19.66842057,
-10.44920162
],
[
5.36049066,
-23.89500189,
20.02806693
],
[
-5.78109597,
-12.48561658,
-58.40452872
],
[
14.61108107,
-4.54219286,
10.44275116
],
[
18.20384363,
-26.22065211,
32.93135053
],
[
14.83102472,
31.00055221,
-1.61087705
]
] |
[] | null | null | null | null | null | null | 78.360213
| 42.708517
| null |
CO_2115349492862878457268644
|
2115349492862878457268644910685490018847029340443249636194773505071730621207154758414521612347030832366210165721268225410646994442962390776608689846063861
|
183940387654764183216515616396539968938538294410448209220891409984217709329742297884992190061378933345148412323909804255620602366233185427136250181776306
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.824029,
3.33722802,
3.268888
],
[
3.544894,
2.23055799,
5.84086401
],
[
4.37347201,
2.27510397,
1.21044602
],
[
0.70731302,
3.243211,
8.16423398
],
[
1.81490397,
0.54600599,
1.36620802
],
[
3.10051603,
5.00969102,
8.03068203
],
[
0.731399,
0.21139202,
5.98435799
],
[
4.43686998,
4.93092198,
3.39592198
],
[
3.485443,
3.63341202,
4.38048001
],
[
0.87009303,
2.09834401,
0.28491999
],
[
4.325134,
3.67068102,
9.09478
],
[
3.34009002,
0.86446602,
0.13104403
],
[
1.737976,
4.71703801,
9.147826
],
[
4.73795099,
1.02724798,
4.76497798
],
[
1.17829797,
4.80356003,
4.26830502
],
[
0.13548901,
3.55323801,
2.395918
],
[
5.11041901,
2.02456897,
6.932694
],
[
2.694069,
2.06207902,
2.197573
],
[
2.51036602,
3.35035801,
7.32620899
],
[
0.00265202,
0.71153797,
2.08123402
],
[
2.41324099,
0.79213903,
6.35223
],
[
2.74667002,
4.65663603,
2.266777
]
] |
[
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_2092"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3759847355133408891166003
|
3759847355133408891166003614612048806622254506971425062368338592259975463810511294695315032910968832378850224376991954654850176223384849905027357519748668
| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.865767
|
[
[
0.00092355,
-0.00092355,
0
],
[
-0.00092355,
0.00092355,
0
],
[
-0.01292922,
-0.01871517,
-31.9462042
],
[
0.01292922,
0.01871517,
31.9462042
],
[
-0.01871517,
-0.01292922,
-31.9462042
],
[
0.01871517,
0.01292922,
31.9462042
]
] |
[] | null | null | null | null | null | null | 31.946212
| 21.29791
| null |
CO_5138012134259651667171977
|
5138012134259651667171977362853344275164537591659391000077444400923857280305200747779718235566640118413797117040157537893764628252802226534633078636435978
|
907204626073170872362185286206735448282618206162746781697622790334498159111331797512375449214383965678041993458998174370578780049476831181812981272040373
|
[
[
3.9610653,
0,
0
],
[
1.16216245,
3.78674223,
0
],
[
-2.56164962,
-1.89339754,
5.11434597
]
] |
[
[
0.87150062,
2.84020185,
1.27858619
],
[
1.69007726,
-0.94685734,
3.83575902
],
[
0.29058204,
0.94668031,
0.83308502
],
[
2.27099566,
0.94666412,
4.28126018
],
[
-0.29055154,
-0.94665776,
3.39025785
],
[
2.85212922,
2.84000208,
1.72408742
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6493"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3762215343779640563463968
|
3762215343779640563463968357579745925931586204099811210436958110996901885113191217047045544712875250064509296913187846035547939345736013238148609190690942
| 2025-04-16T17:35:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.642951
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-16.29262799,
-16.29262799
],
[
0,
16.29262799,
16.29262799
],
[
0,
16.30375228,
-16.30375228
],
[
0,
-16.30375228,
16.30375228
]
] |
[] | null | null | null | null | null | null | 23.056988
| 15.366081
| null |
CO_9347592085096893061098822
|
9347592085096893061098822943809527652432623132585714582715148432145794946331262662612312843512298782675809613035135033218837316477704409104740098149993351
|
2074771919942314969898966981936977536765079753095112770128159401108750958371991652843232666997633957238062808738066808843086707667539203762035564683993983
|
[
[
3.18932362,
0,
0
],
[
0,
4.99719197,
0
],
[
0,
-0.00006485,
4.99719197
]
] |
[
[
1.59466175,
2.4985635,
2.49859593
],
[
0,
0,
0
],
[
1.59466175,
0.97386646,
0.9738791
],
[
1.59466175,
4.02326055,
4.02331276
],
[
0,
1.52467075,
3.47247604
],
[
0,
3.47245626,
1.52471582
]
] |
[
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_1943"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3763551028621230317693715
|
3763551028621230317693715226388541058991356124501242275612654303559987077860656672374142435747091205690707018868879935087502534688452512377334943469416628
| 2025-04-16T17:58:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.447701
|
[
[
36.31644123,
-57.99537642,
-7.65872922
],
[
-6.57189123,
69.87808419,
-2.76510377
],
[
-36.76255531,
-40.52074623,
-18.75254491
],
[
-32.50852042,
51.71113212,
-9.9046773
],
[
20.04993753,
-9.16894319,
91.71689253
],
[
-30.14856698,
12.20907978,
-53.16087695
],
[
-43.05728687,
26.12511729,
90.16082466
],
[
24.03209503,
-23.46490253,
-20.27999783
],
[
-6.921274,
-32.99370895,
-22.04853737
],
[
6.06973666,
11.10306483,
27.22815885
],
[
26.06222715,
22.10689355,
39.07741023
],
[
-7.38242318,
-33.3708672,
-10.07528997
],
[
31.33837694,
12.22929213,
18.01588017
],
[
-3.16635035,
-27.6357231,
-20.66478207
],
[
-27.76704416,
-16.79134739,
9.44149923
],
[
-3.39740413,
-30.18688605,
27.47249152
],
[
25.38463262,
-14.79932427,
-20.21749953
],
[
22.47256397,
31.57343978,
3.57628634
],
[
0.10315401,
-8.53604826,
14.95377528
],
[
-0.2996809,
33.97909311,
17.16942211
],
[
37.50534859,
-15.66546296,
-88.92250224
],
[
-22.1573021,
33.97409764,
-17.54886829
],
[
-9.19421386,
6.2400413,
-46.81322496
]
] |
[] | null | null | null | null | null | null | 103.273549
| 51.449823
| null |
CO_2584466820264832355971078
|
2584466820264832355971078948449471515328600713730057597588785491866478536044178689360677262686252871126892681983982972795417983712388630861744826275710485
|
7279357647447497265258985397201476920097450930534670566442389248439808829229512698822512204843940388805447434681047509865706967762485342933811291199398132
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.67782898,
6.69860398,
1.29367899
],
[
3.83156402,
2.783994,
1.15269902
],
[
0.00609998,
6.61012401,
1.24716198
],
[
0.06617801,
2.775196,
1.09100701
],
[
5.52536324,
2.90727822,
3.54518282
],
[
5.81259224,
-0.99746075,
3.70741883
],
[
2.08949421,
2.96709922,
3.60049783
],
[
1.8867972,
-0.85762878,
3.6876638
],
[
3.89681798,
4.802689,
0.93110499
],
[
3.43411302,
0.96445501,
0.715241
],
[
7.29764501,
4.68493198,
0.62465898
],
[
0.21563698,
0.92916598,
0.85012098
],
[
5.50287522,
4.75220724,
3.94562183
],
[
5.9422512,
0.99818123,
4.07627982
],
[
2.14425024,
4.82984622,
4.10752779
],
[
1.77811224,
1.11357722,
3.95217881
],
[
3.77212123,
2.76680225,
3.17556982
],
[
3.75216124,
-0.87918376,
3.25089079
],
[
0.01476225,
-0.90923076,
3.1708258
],
[
5.733435,
6.53616598,
1.649705
],
[
5.727216,
2.67638602,
1.77115102
],
[
1.89507898,
6.21017401,
1.71245801
],
[
1.76808502,
2.966358,
1.82466999
]
] |
[
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_6257"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3766940978041056813416558
|
3766940978041056813416558043838348489108335844049175005238333866239904454190162341301676242284654498159719050541258998395259025150119423706154910830974663
| 2025-04-16T16:24:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,070.989602
|
[
[
12.2213864,
3.88142421,
12.39276834
],
[
-46.44088721,
11.1743505,
-5.57449434
],
[
79.50963183,
-11.84585132,
-21.73362544
],
[
-21.53972201,
-58.78769687,
-14.9875955
],
[
5.81984172,
23.04268795,
21.56325087
],
[
3.84657568,
21.22617446,
5.71877972
],
[
43.17251648,
-1.28164376,
-28.09976866
],
[
-76.31363794,
-22.29814524,
33.79133944
],
[
-3.1510004,
-40.16016244,
48.45038738
],
[
-9.38635427,
-9.67366542,
-27.57897566
],
[
-3.91809917,
26.12425659,
16.43209995
],
[
28.43561349,
32.18415661,
-10.87212996
],
[
-20.95509463,
-23.54980995,
3.76406096
],
[
19.02853612,
44.65106509,
-32.74125342
],
[
19.81028522,
20.16881211,
53.27286024
],
[
35.97026968,
-28.69987877,
-62.65801095
],
[
23.01749401,
-43.45644144,
-8.80959779
],
[
-84.31753135,
54.9050691,
55.24490176
],
[
-31.47707229,
-67.66636913,
32.94091451
],
[
77.07989724,
24.88466775,
-40.69978245
],
[
-20.783132,
48.17939164,
11.00341619
],
[
-29.6295302,
-3.00239141,
-40.81955255
]
] |
[] | null | null | null | null | null | null | 114.786811
| 56.566845
| null |
CO_6244349575960743876432495
|
6244349575960743876432495647640430660436830001481789506244513274366483124950364944224970244385485690322987681071003123834828330287647702399792382822225719
|
13309096787202821548884164625705015455153057787192663328882154539307010230052423826900881100652797796837007410829276752251033884353648013644499268036653158
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.44062098,
3.15225802,
3.43571499
],
[
4.53405302,
3.02113499,
5.64582002
],
[
4.06758099,
2.04058098,
1.65347501
],
[
1.30571798,
3.09512,
8.15671199
],
[
1.65813802,
0.339292,
1.14619702
],
[
3.35592099,
5.23661699,
7.87915799
],
[
1.31214801,
0.437707,
5.960348
],
[
3.98395199,
5.06227103,
3.624513
],
[
3.11297799,
3.29724,
4.42393298
],
[
0.85274998,
2.02946302,
0.563285
],
[
4.68072301,
3.46200902,
7.46152199
],
[
3.450491,
0.52667302,
0.35604702
],
[
1.90230299,
4.482395,
9.15004399
],
[
3.01125499,
0.21537699,
5.085004
],
[
0.351216,
4.44289498,
4.625904
],
[
4.71159701,
3.46235002,
2.68567599
],
[
0.66695701,
1.99271198,
4.899108
],
[
2.63759198,
1.427028,
2.40956802
],
[
2.14425998,
4.35905399,
6.73833201
],
[
4.90251998,
0.64530901,
2.56385499
],
[
2.35184298,
1.26072903,
7.33438398
],
[
2.32234098,
4.56435201,
2.60924798
]
] |
[
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_2409"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3766555340628957005399229
|
3766555340628957005399229810436266134186428180995748849553368765309018481265682858106160646952520999118406588746599893253206817082977814466031133672010536
| 2025-04-16T18:33:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.682532
|
[
[
6.13697137,
18.59468676,
1.46752937
],
[
13.33331302,
-11.54993457,
1.10237679
],
[
-19.5029084,
-34.76562761,
-3.02566122
],
[
-4.95487121,
22.44328424,
16.85364976
],
[
-10.5725541,
23.74518253,
11.22339467
],
[
-32.76138875,
-14.15909015,
-63.39712444
],
[
1.47431589,
13.19074196,
-2.63875014
],
[
45.96526973,
-63.00513381,
-28.70689632
],
[
2.98413093,
-6.29517946,
-6.55521908
],
[
-28.54417549,
-13.96783846,
-15.79145304
],
[
4.73814613,
-2.04149424,
18.13618905
],
[
34.21712226,
-4.37623279,
50.55870353
],
[
36.83933305,
7.61483427,
-17.08635473
],
[
24.54784359,
38.36815008,
-18.74073517
],
[
-13.46728583,
2.66728809,
31.15845253
],
[
-9.44306634,
23.11863302,
-3.9883353
],
[
-25.64768073,
-0.6823451,
12.7892015
],
[
10.58340546,
-8.70489763,
-2.7006536
],
[
3.27785091,
0.54323723,
5.65756879
],
[
2.77590614,
6.55568086,
12.06022588
],
[
-12.71825162,
10.74423699,
9.36771583
],
[
-29.26143225,
-8.03816833,
-7.74381868
]
] |
[] | null | null | null | null | null | null | 83.105588
| 31.460708
| null |
CO_5566451554700734814590840
|
5566451554700734814590840552053353913317183724641409995393366282657001917917989894154656098104194711378999223664964258640448767399015756983813807537181036
|
4029630629772957098674692215097254260445417394506032871578197916746293341446190632685921044761510650692789351766009045844217367103861036184326467405992561
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83366401,
6.70762502,
1.034853
],
[
3.89524299,
2.96730899,
1.264072
],
[
0.02740699,
6.69529001,
1.14434501
],
[
0.016109,
2.73812999,
1.11480501
],
[
5.76731123,
2.65254923,
3.60829779
],
[
6.07931525,
-1.07490277,
3.7808808
],
[
1.92479821,
2.86762925,
3.57735283
],
[
1.32501623,
-0.7097728,
3.85286579
],
[
3.75994301,
4.84114399,
0.76689103
],
[
3.95413301,
1.026785,
0.92842
],
[
0.08418099,
4.62808099,
0.638456
],
[
7.13759403,
0.86795002,
0.644246
],
[
5.5008272,
4.67739422,
4.09269082
],
[
5.53227022,
0.72876021,
4.01406281
],
[
1.95150722,
4.88636621,
3.96006382
],
[
1.9891132,
0.97887822,
4.06872179
],
[
3.91120822,
2.84246322,
3.17532079
],
[
0.02514423,
2.8322802,
3.19414981
],
[
5.67683902,
6.53756402,
1.847398
],
[
5.77257999,
2.89817097,
1.53800198
],
[
1.870671,
6.72275801,
1.87126902
],
[
1.99005402,
2.86062199,
1.647914
]
] |
[
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_5589"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3275612370669431225378899
|
3275612370669431225378899192560441083879951669739909589432064029077207559496484636227038437628237274606430353456856183024683520536498701307863472190234056
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.129465
|
[
[
13.24682436,
-18.78890476,
28.32483349
],
[
-13.24682436,
18.78890476,
-28.32483349
],
[
13.21496309,
18.78695996,
-28.33683235
],
[
-13.21496309,
-18.78695996,
28.33683235
],
[
13.24682436,
-18.78890476,
-28.32483349
],
[
-13.24682436,
18.78890476,
28.32483349
],
[
-13.21496309,
-18.78695996,
-28.33683235
],
[
13.21496309,
18.78695996,
28.33683235
],
[
22.89074147,
36.95427585,
-30.34397466
],
[
-22.89074147,
-36.95427585,
30.34397466
],
[
-22.88571825,
36.94910541,
-30.35145371
],
[
22.88571825,
-36.94910541,
30.35145371
],
[
-22.89074147,
-36.95427585,
-30.34397466
],
[
22.89074147,
36.95427585,
30.34397466
],
[
22.88571825,
-36.94910541,
-30.35145371
],
[
-22.88571825,
36.94910541,
30.35145371
],
[
-37.13454312,
7.64320431,
2.02411541
],
[
37.13454312,
-7.64320431,
-2.02411541
],
[
-37.12852641,
-7.63550131,
-2.02700499
],
[
37.12852641,
7.63550131,
2.02700499
],
[
-37.13454312,
7.64320431,
-2.02411541
],
[
37.13454312,
-7.64320431,
2.02411541
],
[
37.12852641,
7.63550131,
-2.02700499
],
[
-37.12852641,
-7.63550131,
2.02700499
]
] |
[] | null | null | null | null | null | null | 53.012841
| 42.48463
| null |
CO_5332944721257677642818572
|
5332944721257677642818572089106736862630618742798944922527306071374584398755169833132430973414919184607806525669222577748918864447196329767191003240341689
|
6450048507650085267173624136278304623933855979216424785257602671407638216278507222446134060301514350920872489877358974293005242755095477547920365706248246
|
[
[
7.11277782,
0,
0
],
[
0.00003005,
5.59532575,
0
],
[
0,
0,
11.32463801
]
] |
[
[
2.57805768,
3.3157849,
4.20135993
],
[
4.53475025,
2.27954104,
7.12327814
],
[
6.13432375,
2.27954298,
1.46091386
],
[
0.97848418,
3.31578321,
9.86372434
],
[
2.57804278,
0.51812215,
1.46095926
],
[
4.53476515,
5.07720397,
9.86367893
],
[
0.97846928,
0.51812002,
7.12323274
],
[
6.13433865,
5.07720611,
4.20140533
],
[
2.25124971,
1.97020935,
5.7788761
],
[
4.86155828,
3.62511659,
5.54576198
],
[
1.30520202,
1.97023192,
0.11659352
],
[
5.80760604,
3.62509408,
11.20804424
],
[
4.86154339,
0.82745365,
0.11655678
],
[
2.25126461,
4.76787229,
11.20808098
],
[
5.80759114,
0.82743114,
5.77891284
],
[
1.30521679,
4.76789486,
5.54572523
],
[
0.25844196,
3.40339429,
3.05906725
],
[
6.85436603,
2.19193164,
8.26557082
],
[
3.81483853,
2.19187946,
2.6032878
],
[
3.29796946,
3.40344654,
8.72135009
],
[
0.25842706,
0.60573142,
2.60325163
],
[
6.85438093,
4.98959458,
8.72138626
],
[
3.29795456,
0.60578361,
8.26560693
],
[
3.81485343,
4.98954233,
3.05903108
]
] |
[
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_3936"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3276501442442830121155623
|
3276501442442830121155623526519992562061587978143393174776186990128990159661283612437528137165241284626361263054436959438013561896027897781037178248185622
| 2025-04-16T18:29:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.461463
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-12.69030144,
-15.7501886
],
[
0,
12.69030144,
15.7501886
],
[
0,
12.68470433,
-15.73149438
],
[
0,
-12.68470433,
15.73149438
]
] |
[] | null | null | null | null | null | null | 20.226522
| 13.478326
| null |
CO_4566091025616501976730920
|
4566091025616501976730920728930217523262771480264413235783347380783326259264658356934273696707802333077864890129721366187438905889361087579173970044554086
|
2304344949478283726400150536779952912714328688709748847718840811455166669628519262339381406183331689055683562169056184876419798908055760896358499237908048
|
[
[
3.27536096,
0,
0
],
[
0,
3.79321737,
0
],
[
0,
-0.00005985,
4.5653283
]
] |
[
[
1.63768053,
1.89657861,
2.28266415
],
[
0,
0,
0
],
[
1.63768053,
0.73923047,
0.88971523
],
[
1.63768053,
3.0539267,
3.67561302
],
[
0,
1.15732395,
3.17238039
],
[
0,
2.63583327,
1.39294791
]
] |
[
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_1730"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3276573980831268531782971
|
3276573980831268531782971866561573850662141165876943615574786182278904818724021698510161586917026074691439252428403483042526969759968602238670602183469779
| 2025-04-16T17:56:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.819039
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
3.09990613,
5.31827465,
-5.24735307
],
[
-3.09990613,
-5.31827465,
5.24735307
],
[
-3.09339254,
-5.32037373,
-5.23250681
],
[
3.09339254,
5.32037373,
5.23250681
]
] |
[] | null | null | null | null | null | null | 8.088769
| 5.388933
| null |
CO_3516004925317080387273965
|
3516004925317080387273965520902681949162532815677578530100944055499245626538835060133780817706416401686685511957386216045145035063097864689075674568515283
|
10383385049541960884952012181521770639838018274010171751979894125605779393669788416072131077712029557744406043695567770357011161591036354504155261811164547
|
[
[
3.22273236,
0,
0
],
[
1.71482189,
4.74944463,
0
],
[
-0.00001114,
-0.00006691,
5.13108876
]
] |
[
[
2.46877154,
2.3746888,
2.56554438
],
[
0,
0,
0
],
[
1.9455575,
0.92558376,
0.99997364
],
[
2.99198558,
3.82379385,
4.13111518
],
[
0.52320935,
1.449078,
3.56551904
],
[
1.19160148,
3.30029958,
1.56556978
]
] |
[
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_1241"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3281597786392904892441176
|
3281597786392904892441176571283162650844285523827975855209794878228881618433863757251446863687464252991541957473191712805036687946395418544037699097630968
| 2025-04-16T16:04:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.088999
|
[
[
26.43708359,
-13.70026374,
16.83408804
],
[
-21.73772538,
-21.09043182,
12.85707295
],
[
-40.61780625,
-23.85946763,
-3.26636988
],
[
30.57218105,
-43.59450711,
14.38401512
],
[
5.64203681,
4.13931604,
1.20964461
],
[
-19.154813,
17.06046827,
6.1689657
],
[
0.27567637,
28.9511381,
-30.0844526
],
[
17.7023748,
15.98126334,
13.47451318
],
[
-2.94630874,
21.06418154,
14.36778352
],
[
2.49561907,
2.24193222,
3.31664564
],
[
-4.14425545,
-1.88085862,
0.43263219
],
[
-14.91519035,
-4.58873249,
-6.42089634
],
[
-12.80965167,
-9.909085,
-5.8884057
],
[
19.45705449,
4.11120477,
-23.76838922
],
[
25.31156297,
1.75365138,
29.980956
],
[
-4.16129141,
-9.24318129,
-14.6179095
],
[
22.01955153,
25.16811706,
-14.03566067
],
[
-9.55819118,
-15.20966598,
-0.61308151
],
[
0.49928621,
13.56559132,
-18.03561686
],
[
15.30124101,
-31.37210627,
16.35664441
],
[
-6.73951636,
6.14108519,
3.12338602
],
[
3.21680788,
16.0344635,
-12.20761744
],
[
-32.1457325,
18.23589375,
-3.56792564
]
] |
[] | null | null | null | null | null | null | 55.154684
| 26.598619
| null |
CO_5220983766160858047962594
|
5220983766160858047962594433988106493555541261990644583021904253236073017951076863224083475676010375365382886239786033320823127967967451780554877026376084
|
9918791254474485058776929010669343937361669575941584957742822964535516044872153675662178354603811464035031052206182204510054536857475431684749753892926926
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46528098,
7.10749998,
2.16583898
],
[
4.541019,
2.28129598,
2.31056901
],
[
1.48222198,
7.10726799,
2.28805802
],
[
1.44935399,
2.30963999,
2.34864501
],
[
2.91932198,
4.46943301,
0.24956602
],
[
2.98108098,
9.26724501,
4.51915699
],
[
5.89566598,
4.62124597,
0.02368798
],
[
5.910981,
0.00901199,
4.64151701
],
[
4.43204299,
5.51273501,
0.937423
],
[
4.43798999,
0.90558902,
0.939282
],
[
1.55407801,
5.57893397,
0.96521698
],
[
1.53707999,
0.90448801,
0.96289198
],
[
4.51863702,
8.41298502,
3.63825102
],
[
4.38207098,
3.694952,
3.87318
],
[
1.35284799,
8.47270299,
3.53634699
],
[
1.52029502,
3.813134,
3.801387
],
[
2.89923002,
1.32980899,
3.27317201
],
[
0.03810298,
6.13659699,
3.23887497
],
[
5.920976,
1.47398301,
3.35646297
],
[
2.93509802,
7.93937,
1.31034601
],
[
3.003724,
3.18447402,
1.52589101
],
[
5.92957201,
7.81375999,
1.30018898
],
[
0.105373,
3.18371698,
1.42340102
]
] |
[
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_843"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3767468967779304203234484
|
376746896777930420323448471221534993130003096742000279899557131008301904019651518861796150529851107211235866471160555678799497812287324299526769712195211
| 2025-04-16T18:22:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,020.807572
|
[
[
-28.53641671,
-31.27044263,
57.62958709
],
[
-21.3419638,
-70.07394658,
-68.28940647
],
[
11.94090341,
-55.82886464,
-52.93481836
],
[
22.28163391,
-18.08544472,
-31.5229613
],
[
18.04209562,
16.49102294,
-48.03269941
],
[
47.60729456,
-5.31502153,
-66.49176925
],
[
49.76415147,
-13.4375095,
-83.84711207
],
[
0.45213078,
-78.54901466,
32.29769993
],
[
-17.12016107,
80.64081268,
33.56551188
],
[
58.42280307,
9.15260683,
32.31854195
],
[
21.21640775,
-45.00929102,
100.7596919
],
[
-33.05658494,
-39.81550901,
96.452345
],
[
45.59899794,
25.86402812,
43.74306713
],
[
-13.93915331,
-60.9017851,
-41.64829599
],
[
-37.29549384,
-17.03923441,
30.02771958
],
[
-6.50920409,
39.38033745,
5.87745638
],
[
-8.49142566,
71.42467924,
-35.29306699
],
[
-43.40790803,
18.83227508,
38.74716251
],
[
-10.76899691,
109.87091538,
-37.07130331
],
[
16.21521377,
6.30464548,
29.88241268
],
[
-1.61191271,
-17.15021033,
6.85694982
],
[
-24.92748541,
5.2321849,
-18.60685324
],
[
-33.00247537,
-7.93625271,
15.8553783
],
[
-11.65499147,
17.70388585,
-8.92799643
],
[
-14.70791007,
29.73469921,
-100.78034507
],
[
-26.36194315,
-32.7591498,
-35.26813211
],
[
-53.6733302,
-81.09460853,
-3.03812159
],
[
2.18606642,
-7.45519187,
1.23287933
],
[
-23.21277571,
15.51226422,
-10.06450854
],
[
24.50043645,
-16.40837543,
74.82642794
],
[
108.88807087,
61.8047944,
108.29874191
],
[
10.64365772,
18.93799676,
51.9258286
],
[
57.96046475,
12.73847811,
-45.45394983
],
[
1.05725759,
12.19358997,
-46.13018025
],
[
-5.14339442,
23.9602216,
95.43298662
],
[
39.65739915,
64.76639023,
81.03102587
],
[
13.85620484,
53.40506975,
-5.85350792
],
[
35.47124252,
-5.95124686,
-52.36514935
],
[
-43.30277411,
34.93246198,
-19.70907628
],
[
0.41047478,
-46.7096723,
43.92164865
],
[
-72.2945399,
-98.16994402,
-86.87686588
],
[
-0.51774941,
38.73590543,
12.61020745
],
[
-10.4151365,
13.06056106,
-40.90268987
],
[
-2.65875269,
-30.71119803,
-33.70951045
],
[
-25.05246078,
-91.78676484,
17.46178478
],
[
-17.16796005,
90.7788385,
-37.93673532
]
] |
[] | null | null | null | null | null | null | 165.544743
| 71.221062
| null |
CO_1067545846905432104205083
|
10675458469054321042050839335930662751815518842170102629266771854314584211690201328792472472359784355084872366860345134659333641811650312630147042795454563
|
10068345248424406993442951067512783123735550666586317957595990399649908735111929104054620493647418591342374707902487532369830009351567647373133455081120244
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
2.11414746,
3.91117244,
6.30029962
],
[
3.81466602,
0.05457902,
1.66522402
],
[
1.84451943,
0.73690043,
6.19624363
],
[
3.92840801,
3.27117098,
1.35772102
],
[
-1.79963753,
3.85768046,
6.54480861
],
[
-0.129151,
0.06638597,
1.48689002
],
[
-1.96726358,
0.52406042,
6.30458262
],
[
-0.16188299,
3.56729402,
1.093487
],
[
3.86054447,
1.87528045,
8.52828062
],
[
5.50626402,
1.86954401,
3.32135497
],
[
3.82100043,
-2.06740254,
8.26863764
],
[
5.68098999,
5.84982103,
3.54628399
],
[
-0.07497754,
2.10586547,
8.22849261
],
[
1.65624002,
1.76609002,
3.43077899
],
[
0.13942947,
-1.37953556,
8.11113163
],
[
1.83875701,
5.94457,
3.452536
],
[
1.93484602,
4.52765902,
4.712365
],
[
0.23581747,
-2.05364356,
9.69742362
],
[
-1.75260753,
2.00028646,
5.25030061
],
[
0.104098,
5.43434402,
0.64885201
],
[
-1.68746058,
5.36385247,
5.38049663
],
[
0.66696903,
1.85489898,
0.56766701
],
[
3.80552543,
3.74647746,
9.15133662
],
[
5.33310198,
3.83235499,
3.38324098
],
[
3.28208447,
-0.37359353,
9.15436764
],
[
5.44521999,
0.03041499,
4.46213301
],
[
0.40420146,
3.26920646,
9.66052065
],
[
2.17321047,
2.25660944,
5.13673161
],
[
0.21440246,
0.32196943,
9.34022464
],
[
1.62652402,
-0.03257001,
4.30368401
],
[
1.64556847,
1.86463843,
7.49727263
],
[
3.76227901,
1.62779701,
2.596814
],
[
1.80918547,
-2.01701756,
7.57573062
],
[
3.71840799,
6.05516302,
3.02797
],
[
-1.79803058,
2.04485546,
7.54060261
],
[
-0.23570698,
1.32901702,
2.81076402
],
[
-1.95891956,
-2.55540054,
7.95569962
],
[
-0.183697,
6.10615703,
3.23848
],
[
3.93465246,
3.49207846,
6.80547762
],
[
5.68474201,
0.37557398,
1.53558898
],
[
4.05367543,
0.78812448,
7.15033264
],
[
5.78364699,
2.723579,
1.38447099
],
[
0.12825145,
3.68901547,
7.12206765
],
[
1.88285901,
0.11337501,
2.048128
],
[
0.03727546,
0.93168746,
6.3744066
],
[
2.07943598,
3.06417298,
2.30833699
]
] |
[
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_7601"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3767893802199111750732589
|
376789380219911175073258987715626650477435553931452003242808716733329913992539695395157204818330929004785388497943947727298603382134567571693190202191545
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.414371
|
[
[
7.88620798,
-9.17819941,
75.29007485
],
[
-7.88620798,
9.17819941,
-75.29007485
],
[
7.85582293,
9.17865412,
-75.30199671
],
[
-7.85582293,
-9.17865412,
75.30199671
],
[
7.88620798,
-9.17819941,
-75.29007485
],
[
-7.88620798,
9.17819941,
75.29007485
],
[
-7.85582293,
-9.17865412,
-75.30199671
],
[
7.85582293,
9.17865412,
75.30199671
],
[
33.76594278,
31.79199129,
-58.67408335
],
[
-33.76594278,
-31.79199129,
58.67408335
],
[
-33.7965379,
31.8017931,
-58.71625719
],
[
33.7965379,
-31.8017931,
58.71625719
],
[
-33.76594278,
-31.79199129,
-58.67408335
],
[
33.76594278,
31.79199129,
58.67408335
],
[
33.7965379,
-31.8017931,
-58.71625719
],
[
-33.7965379,
31.8017931,
58.71625719
],
[
-59.70325062,
18.82227735,
4.69350939
],
[
59.70325062,
-18.82227735,
-4.69350939
],
[
-59.65538879,
-18.82318675,
-4.7130292
],
[
59.65538879,
18.82318675,
4.7130292
],
[
-59.70325062,
18.82227735,
-4.69350939
],
[
59.70325062,
-18.82227735,
4.69350939
],
[
59.65538879,
18.82318675,
-4.7130292
],
[
-59.65538879,
-18.82318675,
4.7130292
]
] |
[] | null | null | null | null | null | null | 76.265014
| 71.276603
| null |
CO_1030731263723914007908537
|
10307312637239140079085371343016911583286978974175789179432559654147157439198391389213626525843171403019816294866386821191973026764403149762430245603821873
|
9771070079016714252904348101231418981114469149952899579479175156068133222261408687540702671354349464874385364601268747661955032978941879705856975865567557
|
[
[
8.31484646,
0,
0
],
[
0.00002783,
4.26087567,
0
],
[
0,
0,
12.56241172
]
] |
[
[
3.01374855,
2.52499106,
4.66056515
],
[
5.30112593,
1.7358848,
7.9018467
],
[
7.17102945,
1.73588632,
1.62059059
],
[
1.14384509,
2.52498974,
10.94182145
],
[
3.0137347,
0.39455328,
1.62064096
],
[
5.30113985,
3.8663227,
10.94177108
],
[
1.14383118,
0.39455165,
7.90179632
],
[
7.17104331,
3.86632434,
4.66061553
],
[
2.6317113,
1.50032682,
6.41050256
],
[
5.68316324,
2.76054904,
6.15190929
],
[
1.52578036,
1.50034397,
0.12933706
],
[
6.78909425,
2.7605319,
12.43307441
],
[
5.68314933,
0.63011121,
0.12929632
],
[
2.63172516,
3.63076466,
12.43311522
],
[
6.7890804,
0.63009406,
6.4105433
],
[
1.52579403,
3.63078187,
6.15186855
],
[
0.30211465,
2.59170616,
3.3934208
],
[
8.01275983,
1.66916976,
9.16899105
],
[
4.45954829,
1.66912999,
2.88782505
],
[
3.85532619,
2.59174594,
9.67458661
],
[
0.3021008,
0.46126826,
2.88778493
],
[
8.01277375,
3.7996076,
9.67462673
],
[
3.85531234,
0.46130804,
9.1690311
],
[
4.45956221,
3.79956783,
3.39338069
]
] |
[
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_4067"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3765502389216647015384812
|
3765502389216647015384812355963489928509542569146820575960252335995928302475481771829868728184213441278030892267760824925646285486798501737819945485903848
| 2025-04-16T16:04:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.304157
|
[
[
-16.85388759,
-5.55177718,
6.44818201
],
[
52.08958482,
-26.83941454,
0.31968344
],
[
-18.23318622,
17.110919,
28.9125812
],
[
-50.5214623,
-45.93333146,
-4.66134036
],
[
0.42325705,
8.45874561,
-0.51334878
],
[
-34.80326095,
-0.30649517,
18.85197667
],
[
21.36155355,
5.49308494,
-21.41141651
],
[
42.67317421,
42.5048775,
-10.62150031
],
[
-23.42736007,
17.24328252,
-2.78006894
],
[
-26.61001194,
34.57983996,
10.23072031
],
[
13.80812613,
-4.37626082,
-16.87699659
],
[
20.94904282,
20.14042111,
-9.15285854
],
[
-9.23418385,
-21.00015804,
17.77549342
],
[
-35.12497301,
26.7846753,
16.5380034
],
[
-18.09126578,
-30.29756782,
-50.41891701
],
[
11.38296714,
-2.85446106,
-8.07101601
],
[
-12.92251661,
15.5141184,
-13.18382945
],
[
-1.1243244,
25.90493582,
-14.93785172
],
[
8.30120229,
1.27166698,
4.86400995
],
[
13.61637756,
-41.27094183,
27.75142836
],
[
16.9794929,
-4.83817246,
-28.69840255
],
[
28.70182384,
-49.30709515,
33.46912343
],
[
16.6598236,
17.56910867,
16.16635138
]
] |
[] | null | null | null | null | null | null | 68.43988
| 36.829937
| null |
CO_5140555919151484243683551
|
5140555919151484243683551031455603078382107510240026755786833126475488450111120744662993814009200370788837756947100073066877497778889437127496308442987521
|
12827350565800816792054400494143322737443653230880381879570247740931919449519208481162976554362470580338448835049213473507657699933413131418607896776498752
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45378201,
7.230163,
2.11606197
],
[
4.40588401,
2.29770598,
2.30989002
],
[
1.34140199,
6.95016997,
2.21414201
],
[
1.46104701,
2.40404701,
2.439864
],
[
2.904502,
4.528308,
0.25437
],
[
3.07917198,
0.05529701,
4.58072999
],
[
5.79407998,
4.583963,
0.03428
],
[
0.09324003,
9.29030899,
4.57530497
],
[
4.49298002,
5.49078199,
1.00454897
],
[
4.56874498,
0.71388599,
0.94463801
],
[
1.50369901,
5.51753401,
1.04459399
],
[
1.47060998,
0.83008299,
0.97225001
],
[
4.52094,
8.49224,
3.50792599
],
[
4.585218,
3.62058799,
3.69142498
],
[
1.64460902,
8.372248,
3.83863002
],
[
1.53734299,
3.76444101,
3.82356101
],
[
3.00754699,
1.41747799,
3.29815002
],
[
0.125171,
5.99348201,
3.30626601
],
[
5.92673001,
1.42609099,
3.23121497
],
[
2.93589602,
7.91054302,
1.33931301
],
[
2.90689901,
3.32696399,
1.623046
],
[
5.90795898,
7.91391298,
1.22144201
],
[
5.89877902,
3.06635001,
1.30231902
]
] |
[
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_680"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3285307235152428916775939
|
3285307235152428916775939220759031542832479512624697699528227307023968623793592815110628607588517522413241602996594611587572396964653702291099540368134193
| 2025-04-16T18:14:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,037.240546
|
[
[
4.9549904,
22.92029412,
-6.87383203
],
[
38.09454476,
40.96808454,
-33.66660898
],
[
-4.9615878,
-27.72524094,
-22.92012623
],
[
69.46084412,
-34.53288753,
-40.74108172
],
[
-14.78576538,
13.99042936,
20.89909605
],
[
-12.31528392,
-39.78245153,
19.72090698
],
[
10.59862941,
-12.66372925,
17.36632697
],
[
-54.23295957,
34.79462733,
-17.64162565
],
[
18.77785775,
-9.45341401,
5.76629869
],
[
-5.2487803,
-10.15782564,
-23.09892436
],
[
19.25401402,
14.82486787,
-35.89966294
],
[
21.42025967,
3.94447517,
29.5611273
],
[
-10.51733213,
-21.51207252,
10.02247457
],
[
7.06430711,
0.46119109,
80.28073938
],
[
-27.13158836,
18.48105228,
34.89463298
],
[
-11.03988789,
26.99583157,
23.93542658
],
[
-8.54622069,
-39.09221431,
-36.16201117
],
[
-3.93677217,
-26.40123449,
-53.71252358
],
[
16.0523041,
54.36627468,
-14.53782231
],
[
-2.14416552,
-11.89866644,
-27.58122169
],
[
11.17708606,
-22.61158095,
-18.94912785
],
[
-1.12047644,
-37.7165748,
-1.90738156
],
[
-5.67588532,
-4.5331184,
-11.98113925
],
[
7.29837619,
33.01880465,
9.41861419
],
[
-4.10411757,
43.69073474,
21.21593889
],
[
18.20868508,
-2.32294269,
9.29684323
],
[
1.57801549,
28.24306736,
6.61303675
],
[
15.25890635,
-25.91521328,
3.05573144
],
[
-0.64764323,
-2.13072554,
16.0340088
],
[
-6.85180741,
41.46176657,
-10.02958273
],
[
-4.75207564,
22.86514209,
32.93195924
],
[
-46.55930708,
12.61096284,
21.53611214
],
[
24.19408115,
-19.14105112,
7.2084314
],
[
-29.46149934,
-45.49571795,
20.77512805
],
[
-4.11217731,
10.83583297,
14.88176198
],
[
-29.20155088,
-0.32402094,
4.94498559
],
[
-0.4549575,
-23.95009787,
3.88429991
],
[
14.05073795,
1.46210723,
14.59384892
],
[
10.61653994,
-12.60933995,
4.42269541
],
[
15.91929675,
-9.66649413,
-27.46169622
],
[
0.45317325,
13.47221817,
-8.59380279
],
[
33.93692634,
0.44458888,
-0.11815402
],
[
-23.63001578,
-13.17949169,
-9.91272316
],
[
-48.30582907,
-12.68730683,
-1.78927652
],
[
-0.32013815,
11.96775533,
-31.0634633
],
[
1.68824963,
13.68331866,
1.38133458
]
] |
[] | null | null | null | null | null | null | 87.619432
| 37.186939
| null |
CO_8040193577219223513046888
|
8040193577219223513046888447083205806882345744985276935953946595830447329518929900242734401268211550282646475163203443794201500249302339944109556948687487
|
5208360673108367634086579228940069256825131902195492623729320556730894431439858745699499835297768269544887994928675160398652279351675407440277004055565608
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.92699144,
4.82847443,
6.07760564
],
[
3.76331101,
6.80292,
1.31450201
],
[
1.91804147,
0.95692345,
6.09628364
],
[
3.78808,
2.92284,
1.25949398
],
[
-1.86772057,
4.60311943,
6.05735662
],
[
0.04585099,
6.83463502,
1.23731198
],
[
-2.00550854,
0.81473347,
6.00731963
],
[
0.049913,
2.95509701,
1.215046
],
[
3.76450144,
0.96807347,
8.52049664
],
[
5.739801,
2.75602597,
3.65028197
],
[
3.72809447,
-2.82526257,
8.55726763
],
[
5.66015099,
-1.04524599,
3.56898601
],
[
-0.04340153,
0.96514744,
8.33405061
],
[
1.93373501,
2.67785401,
3.36445202
],
[
0.01826344,
-2.81337254,
8.52278364
],
[
1.92546101,
-1.06585802,
3.671652
],
[
2.01850344,
-0.90436657,
5.7943506
],
[
3.88374302,
1.06541103,
0.98488999
],
[
-1.99894156,
2.66710747,
5.68373864
],
[
0.109773,
4.838148,
0.90088601
],
[
-2.05144255,
-1.03398255,
5.68992261
],
[
-0.06834001,
1.08986902,
0.85433101
],
[
3.84420342,
2.91219147,
9.01553661
],
[
5.63076699,
4.60164699,
4.073072
],
[
3.81126944,
-0.98081855,
8.85082564
],
[
5.68240998,
0.87094198,
3.98971801
],
[
-0.02763454,
2.68895144,
9.03984262
],
[
1.85457999,
4.709474,
4.03310398
],
[
0.00177243,
-0.85133353,
8.8762416
],
[
1.90308602,
0.90125098,
4.10546199
],
[
1.93094948,
0.86584447,
8.01275165
],
[
3.89348702,
2.71348801,
3.16323099
],
[
1.83736146,
-2.70521654,
8.11402564
],
[
3.839532,
-0.66528799,
3.235492
],
[
-1.95173254,
0.83839346,
7.99090065
],
[
0.07968198,
2.773064,
3.156245
],
[
-1.89030655,
-2.69228853,
8.02943364
],
[
0.00144698,
-0.98713502,
3.18712102
],
[
3.72961644,
4.58029443,
6.5134076
],
[
5.67278599,
6.63764001,
1.68898498
],
[
3.76532844,
0.99502347,
6.51336463
],
[
5.64271999,
3.128797,
1.61056901
],
[
0.05968543,
4.62455545,
6.5023116
],
[
1.985368,
6.78891898,
1.68187299
],
[
-0.00370054,
0.91137742,
6.47964662
],
[
1.921011,
2.85184299,
1.47929098
]
] |
[
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_7640"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3278700840223484145355013
|
3278700840223484145355013636819165135176179500853036529315421154695410165927073111746143841945958138008469143016393892373012553290514811689776707751575530
| 2025-04-16T18:28:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,887.507788
|
[
[
-11.95240539,
13.5422445,
23.80025756
],
[
11.95240539,
-13.5422445,
-23.80025756
],
[
-11.91857102,
-13.5508501,
-23.77809307
],
[
11.91857102,
13.5508501,
23.77809307
],
[
-11.95240539,
13.5422445,
-23.80025756
],
[
11.95240539,
-13.5422445,
23.80025756
],
[
11.91857102,
13.5508501,
-23.77809307
],
[
-11.91857102,
-13.5508501,
23.77809307
],
[
168.46603809,
-11.50580151,
37.09360059
],
[
-168.46603809,
11.50580151,
-37.09360059
],
[
-168.49943871,
-11.51267892,
37.08687721
],
[
168.49943871,
11.51267892,
-37.08687721
],
[
-168.46603809,
11.50580151,
37.09360059
],
[
168.46603809,
-11.50580151,
-37.09360059
],
[
168.49943871,
11.51267892,
37.08687721
],
[
-168.49943871,
-11.51267892,
-37.08687721
],
[
12.2777137,
-0.95602062,
110.83589127
],
[
-12.2777137,
0.95602062,
-110.83589127
],
[
12.24690878,
0.95968681,
-110.82461324
],
[
-12.24690878,
-0.95968681,
110.82461324
],
[
12.2777137,
-0.95602062,
-110.83589127
],
[
-12.2777137,
0.95602062,
110.83589127
],
[
-12.24690878,
-0.95968681,
-110.82461324
],
[
12.24690878,
0.95968681,
110.82461324
]
] |
[] | null | null | null | null | null | null | 172.916278
| 104.75856
| null |
CO_8562844512210793271480712
|
8562844512210793271480712952581923978809998264090572406985404124251933848687216501468207998352006960829412961267457375883513245400107572995308008421797432
|
2020328977232389518855106139512558482275823402575772156256692715320533129817370441488686874313695340301697849810308038358232330821561870637382810616895350
|
[
[
7.76362876,
0,
0
],
[
0.00002414,
2.75428292,
0
],
[
0,
0,
12.35127854
]
] |
[
[
2.81395614,
1.63218541,
4.58223635
],
[
4.94969644,
1.12209724,
7.76904256
],
[
6.69563809,
1.12209813,
1.59335376
],
[
1.06801454,
1.63218463,
10.75792526
],
[
2.81394439,
0.25504401,
1.59340329
],
[
4.94970824,
2.49923875,
10.75787572
],
[
1.06800274,
0.25504307,
7.76899303
],
[
6.69564989,
2.49923969,
4.58228588
],
[
2.4572459,
0.96982975,
6.30276304
],
[
5.30640673,
1.78445295,
6.04851586
],
[
1.42463063,
0.96984093,
0.12716336
],
[
6.33902205,
1.78444177,
12.22411518
],
[
5.30639493,
0.40731144,
0.12712325
],
[
2.4572577,
2.34697121,
12.22415529
],
[
6.33901025,
0.40730031,
6.3028031
],
[
1.42464228,
2.34698239,
6.04847581
],
[
0.28208508,
1.675311,
3.33638853
],
[
7.48156755,
1.07897165,
9.01489033
],
[
4.16390973,
1.07894612,
2.83929016
],
[
3.5997429,
1.67533658,
9.51198853
],
[
0.28207328,
0.29816954,
2.83925074
],
[
7.48157935,
2.45611317,
9.51202796
],
[
3.59973115,
0.29819507,
9.0149297
],
[
4.16392148,
2.45608758,
3.33634911
]
] |
[
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_4220"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3278788531802403792907339
|
3278788531802403792907339837221290465727682508695826480408039730037064735258698922645177115864799393133923613557997390180409887219290017655412008895248937
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.695467
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
5.05566736,
-18.51787391,
-18.86265306
],
[
-5.05566736,
18.51787391,
18.86265306
],
[
-5.06430806,
18.53294412,
-18.87217514
],
[
5.06430806,
-18.53294412,
18.87217514
]
] |
[] | null | null | null | null | null | null | 26.930953
| 17.947746
| null |
CO_6998478500532797986121060
|
6998478500532797986121060155668109612299731999685340823755342997376871583776923841634067703123789781467202251303421300195589144779009065671666158840602055
|
5238134206418537655898238560160938562306844121068063104061641076385063229716691748769898509269113421844057660779984487476836465408542369281981504339594887
|
[
[
3.24967493,
0,
0
],
[
0.25442894,
5.08539268,
0
],
[
-0.0000014,
-0.00006608,
5.09334648
]
] |
[
[
1.75205111,
2.54266313,
2.54667312
],
[
0,
0,
0
],
[
1.67442155,
0.99105513,
0.99261814
],
[
1.82968061,
4.09427113,
4.10072805
],
[
0.07762886,
1.55158121,
3.5392923
],
[
0.17679855,
3.53374527,
1.55405389
]
] |
[
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_1224"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3283724755828695190198833
|
3283724755828695190198833381618348621793515954300392933279811654605301981587071237699079210062627659052459837655193816524720084906327173746788549065894906
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.568156
|
[
[
7.61278443,
-48.61093919,
-49.31491706
],
[
-12.87196819,
29.62821507,
28.2476571
],
[
-12.99504747,
-18.97099138,
-23.68592348
],
[
13.33905,
23.60468905,
29.9644795
],
[
9.35269488,
-19.49249787,
-15.802521
],
[
-31.01893867,
14.7104078,
9.19372433
],
[
-8.47406752,
-21.99877237,
-17.30599769
],
[
29.84366693,
13.93049193,
4.83098022
],
[
-16.13544142,
32.36597711,
23.55796057
],
[
18.13280994,
3.87757625,
-10.65797227
],
[
12.6106831,
4.43847911,
13.71939851
],
[
-23.4062873,
-43.51500796,
-31.97399383
],
[
1.1544436,
31.69968156,
18.54029011
],
[
6.02050338,
-8.62623795,
-42.18348708
],
[
10.63653542,
19.47903694,
10.19695615
],
[
2.43069325,
-8.46907233,
-2.47467202
],
[
-1.95471168,
6.673415,
-6.95397501
],
[
6.81476183,
-15.53775203,
24.7427963
],
[
4.61392615,
-1.42417319,
2.15523375
],
[
-36.01655053,
4.00365014,
11.59003055
],
[
-6.49289576,
-7.41003756,
17.70356421
],
[
-7.52891241,
-4.91121435,
41.63570937
],
[
15.21725007,
27.10300824,
-25.402935
],
[
19.11503866,
-12.5479331,
-10.32237915
]
] |
[] | null | null | null | null | null | null | 69.663039
| 32.435676
| null |
CO_8228892915036273275605031
|
822889291503627327560503145487407549183204398800713824086052720187752844017955262291116356170892021035653137164210929961266995750737800366946807801134164
|
8580563624293588533451166903263443202481409277003486136569211130362970492366547650746596413123922715530122791757190155938533262652724842207484519104181890
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.457333,
7.10367101,
2.45142202
],
[
4.45382498,
2.23976901,
2.29333
],
[
1.47808599,
6.94651299,
2.43521999
],
[
1.48676301,
2.37555002,
2.17872799
],
[
2.94919599,
4.63555302,
4.64156299
],
[
2.981482,
9.22973899,
0.007796
],
[
5.90769799,
4.71298599,
0.07594403
],
[
5.93290799,
0.03201999,
4.631188
],
[
4.468439,
5.52372602,
0.82728899
],
[
4.42253002,
0.85634299,
0.86856503
],
[
1.44947602,
5.58318602,
0.88488702
],
[
1.57674098,
1.04359702,
0.81993898
],
[
4.469402,
8.324594,
3.784967
],
[
4.43975897,
3.64892501,
3.87345999
],
[
1.42303801,
8.27600601,
3.81052298
],
[
1.49174098,
3.77647202,
3.69031201
],
[
2.96966002,
6.07047101,
3.20889899
],
[
2.95371098,
1.40182498,
3.06939802
],
[
5.89566201,
6.06098302,
3.20056402
],
[
0.162138,
1.26357298,
3.11507798
],
[
2.972898,
7.93332198,
1.36926402
],
[
3.03924,
3.18026902,
1.262836
],
[
5.88138798,
7.869329,
1.507756
],
[
5.845028,
3.30281001,
1.51520899
]
] |
[
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_52"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3308333205720125718373037
|
3308333205720125718373037792374662426309605924676669138224814651035357764357705754337329095440620912749485996923507082095230564461855055843434627468257631
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.420698
|
[
[
35.13163354,
12.00212141,
-41.18611822
],
[
10.17613509,
-34.86465365,
16.35720415
],
[
-2.28989201,
43.63702381,
11.9813632
],
[
-7.91431217,
-6.77665283,
17.21383491
],
[
-6.37388105,
-1.97099933,
-21.86300851
],
[
-7.97830763,
-47.10958253,
20.72751819
],
[
-3.02328948,
3.97093525,
18.28714204
],
[
22.2203253,
-12.41425418,
0.30955972
],
[
-3.78566544,
-7.82329688,
4.33019684
],
[
-29.4054379,
-20.26222009,
23.68248124
],
[
-15.77496266,
22.37260022,
-59.03028747
],
[
3.9388152,
37.36857736,
16.92215796
],
[
11.78487822,
18.23790875,
-30.42986169
],
[
14.52299727,
-23.70633882,
35.53405565
],
[
22.66258434,
3.06859753,
19.73135261
],
[
-3.46369433,
27.30970103,
-0.64906367
],
[
-9.25962976,
7.34910665,
-40.66376519
],
[
-21.71780665,
10.70163648,
10.38529024
],
[
5.33970443,
6.61997701,
4.0751388
],
[
31.12527587,
9.11484069,
-22.0767466
],
[
-37.96087971,
6.14922901,
-9.09437637
],
[
23.32529778,
-21.16284376,
-1.91236315
],
[
-9.40560796,
-10.74570614,
8.82221897
],
[
-25.61923368,
-39.62641926,
-33.45255633
],
[
6.36915171,
28.28641673,
7.83013946
],
[
-21.28721749,
26.8044539,
-3.1929854
],
[
0.15946035,
7.81923912,
46.13969526
],
[
-6.77854184,
20.71166429,
12.12285697
],
[
-30.61269662,
-50.95630515,
-18.75465787
],
[
29.81629038,
20.10793697,
-57.12285693
],
[
28.83887508,
0.03150453,
-8.86310571
],
[
2.77955818,
44.29871574,
17.63766558
],
[
-24.71225015,
18.1811126,
20.65293722
],
[
-4.17888031,
-3.61891488,
3.02478665
],
[
52.646108,
33.79481678,
-38.08662489
],
[
-22.31627292,
-6.78031902,
-23.33498748
],
[
1.18790707,
-39.86916387,
37.82712405
],
[
-4.07091287,
15.18997827,
-43.61894539
],
[
-32.89692867,
-3.31569405,
-2.68938264
],
[
35.12305624,
9.36963995,
-4.97851192
],
[
13.22554151,
-3.92811786,
18.55973292
],
[
-11.68739833,
-62.00068482,
17.07579726
],
[
-28.31908264,
8.02751289,
9.20284041
],
[
-23.69997217,
48.18387608,
-2.30896393
],
[
41.1233753,
-71.31438197,
47.42082827
],
[
3.03577787,
-20.46259494,
17.45525024
]
] |
[] | null | null | null | null | null | null | 95.0032
| 39.173415
| null |
CO_1315699803801508907069000
|
13156998038015089070690008787588716968241750873125909630109105085907859259663824523604633689994869273039106897707963499974049800636751912315283382479840951
|
2423092584194864185481793068599816124479025217321449862796503692782143198979771102686991632923050445090018126824598500590996504705906766025140189700710750
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.36441202,
7.138943,
7.002608
],
[
4.47670999,
6.95473101,
2.31873898
],
[
4.390923,
1.96847698,
7.08482299
],
[
4.578482,
2.46773899,
2.224944
],
[
1.45978498,
6.91435198,
7.13150399
],
[
1.53569302,
6.97613898,
2.212222
],
[
1.42919102,
2.54016399,
6.66722398
],
[
1.58751799,
2.28999698,
2.54381198
],
[
3.03820398,
4.70648701,
4.61073699
],
[
3.00311598,
4.81772801,
9.057871
],
[
2.84042699,
0.03955198,
4.90799998
],
[
2.981951,
0.03206602,
0.06460402
],
[
5.92397299,
4.70856599,
4.75263301
],
[
5.85458902,
4.60362098,
9.00847299
],
[
5.84486602,
8.97654799,
4.665051
],
[
0.044472,
0.01644498,
0.08285201
],
[
4.47714498,
5.59889502,
5.64408099
],
[
4.43527398,
5.45418298,
0.75788797
],
[
4.46027602,
0.73195099,
5.650255
],
[
4.42277101,
0.81332501,
1.14277298
],
[
1.68164698,
5.576232,
5.624248
],
[
1.474945,
5.65510301,
0.699736
],
[
1.35870498,
1.10470799,
5.29966999
],
[
1.63157099,
1.03666199,
1.14706397
],
[
4.46027602,
8.32047901,
8.467439
],
[
4.47193099,
8.13844199,
3.80426202
],
[
4.37721398,
3.69412701,
8.13028001
],
[
4.544124,
3.72732399,
3.65271799
],
[
1.53532201,
8.51439999,
8.53743502
],
[
1.43119998,
8.17973199,
4.03093002
],
[
1.37602902,
3.77040801,
8.235592
],
[
1.47623302,
3.61119599,
3.78632699
],
[
3.09493098,
5.95872099,
7.67861098
],
[
3.0104,
5.97664502,
3.09177799
],
[
2.73030902,
1.32976999,
7.92868898
],
[
3.18889302,
1.48960702,
3.42446601
],
[
5.83236601,
6.20323602,
7.79870098
],
[
0.04324997,
6.03027301,
3.33952502
],
[
0.085818,
1.39789002,
7.89865701
],
[
2.746015,
8.01405099,
6.26051702
],
[
2.95777898,
7.85639099,
1.39061701
],
[
2.97101598,
3.38630698,
6.01601703
],
[
0.12159001,
7.88291499,
6.12634498
],
[
0.06341999,
7.66000199,
1.33591702
],
[
5.69763902,
3.36659402,
5.95975601
],
[
0.01704702,
3.31591699,
1.26267502
]
] |
[
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_7293"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3308102357004124365030532
|
3308102357004124365030532613701615771975414409153408651286905919098079215589466355810294039970845386469016612112752382620706279526435737067836557046734171
| 2025-04-16T20:04:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.492718
|
[
[
0.02268913,
-0.02268913,
0
],
[
-0.02268913,
0.02268913,
0
],
[
0.00780804,
0.01685419,
-39.66744587
],
[
-0.00780804,
-0.01685419,
39.66744587
],
[
0.01685419,
0.00780804,
-39.66744587
],
[
-0.01685419,
-0.00780804,
39.66744587
]
] |
[] | null | null | null | null | null | null | 39.66745
| 26.455663
| null |
CO_6005718012620889504713316
|
6005718012620889504713316767628264957974580659204682899494434441048926625714785832666252467146599451968771279419200197788093456322783563615546777933698375
|
5327767638358842942537940095915123304765342147830197497103996478473430329682345601835481882637820027422122278031336237808022025965551547912270301446889418
|
[
[
3.60697111,
0,
0
],
[
1.38729017,
3.32951447,
0
],
[
-2.49716413,
-1.66477956,
4.70198621
]
] |
[
[
1.04037012,
2.49726403,
1.17549631
],
[
1.45672714,
-0.83252909,
3.52648926
],
[
0.34686004,
0.83237426,
0.76591502
],
[
2.15023706,
0.83236062,
3.9360706
],
[
-0.34682889,
-0.83235349,
3.11690802
],
[
2.84392593,
2.49708832,
1.58507764
]
] |
[
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_6639"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3310570319188861298064700
|
3310570319188861298064700375280794798602520418619957206030152829969287605675308359149219547492639834069402917526715240890310694383298204892768160254241381
| 2025-04-16T18:32:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.695903
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-4.0572982,
-6.09015881
],
[
0,
4.0572982,
6.09015881
],
[
0,
4.05515721,
-6.09437766
],
[
0,
-4.05515721,
6.09437766
]
] |
[] | null | null | null | null | null | null | 7.320228
| 4.879377
| null |
CO_5267732996483711775610154
|
5267732996483711775610154279533696197878220045223796277380978886975914403804336952330478952754067007815339883823386865677076373514324310359618555645209110
|
6987240805282745045065981173744874177304798660167671225211432504861115986966285463486629290794173714873893896312625946710668270250826602361520448391450232
|
[
[
3.31763819,
0,
0
],
[
0,
4.70317134,
0
],
[
0,
-0.00006433,
4.96311411
]
] |
[
[
1.65881909,
2.35155334,
2.48155705
],
[
0,
0,
0
],
[
1.65881909,
0.91656622,
0.96723783
],
[
1.65881909,
3.7865404,
3.99587622
],
[
0,
1.43496106,
3.44879589
],
[
0,
3.26814562,
1.51431816
]
] |
[
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_1678"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3311639225700106438978584
|
3311639225700106438978584696960324291344366234910495444616048139116950753532071291748753933814254363313477075711258356831483955688418802602062338980635744
| 2025-04-16T18:16:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.965317
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
40.33455994,
40.33455994
],
[
0,
-40.33455994,
-40.33455994
],
[
0,
-40.3789096,
40.3789096
],
[
0,
40.3789096,
-40.3789096
]
] |
[] | null | null | null | null | null | null | 57.104402
| 38.048694
| null |
CO_1189422877139382475074048
|
11894228771393824750740483339194564702432222261328926111247234960341220366265084533028995491390423932760750953699189748965193050276872724289488022869715798
|
701589182904077064391935668258678735748605394118852921566607337880892089428494528055488729839504827644662830983227930424690758092296446277838248075994577
|
[
[
2.69979953,
0,
0
],
[
0,
4.23018111,
0
],
[
0,
-0.0000549,
4.23018111
]
] |
[
[
1.34989972,
2.11506306,
2.11509051
],
[
0,
0,
0
],
[
1.34989972,
0.82438928,
0.82439998
],
[
1.34989972,
3.40573684,
3.40578103
],
[
0,
1.29065152,
2.93949135
],
[
0,
2.9394746,
1.29068967
]
] |
[
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_1944"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3288439280232273256341372
|
3288439280232273256341372983074315355842312338946758102705023525683463751534880403372164671555166845027603145560738084434961364202031588331326160235383944
| 2025-04-16T17:16:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,070.954664
|
[
[
-95.09596626,
0.55732075,
-11.0338222
],
[
-5.11186894,
12.48298606,
-12.59774681
],
[
-65.59934545,
10.5783191,
8.06133311
],
[
35.35522923,
-89.59919417,
60.29499323
],
[
15.96894991,
74.2602009,
-73.10889886
],
[
5.34653285,
7.05096509,
2.88561565
],
[
10.05376222,
5.90732387,
-0.48895949
],
[
18.98531274,
-52.41963662,
53.90059888
],
[
0.51830915,
72.3625583,
7.36160211
],
[
10.32981629,
-37.9279621,
63.26273883
],
[
11.21182276,
61.44592466,
25.22015584
],
[
-54.01604537,
-64.82545308,
98.24425913
],
[
23.20398126,
1.9762046,
-45.66810072
],
[
7.34203332,
-26.56832791,
-40.71883342
],
[
-3.10490867,
-12.62161147,
-47.92338882
],
[
-5.71162938,
28.66566671,
-56.33427967
],
[
-18.8258034,
-17.29054979,
20.36793469
],
[
28.24450874,
-18.83893561,
1.5398575
],
[
64.05055363,
2.51300497,
-5.43130748
],
[
-22.20451358,
10.49152267,
0.44281878
],
[
7.84323657,
-4.34749185,
-78.07641248
],
[
31.21603917,
36.14717199,
29.79983511
]
] |
[] | null | null | null | null | null | null | 129.506784
| 61.218222
| null |
CO_1706188238080768744368883
|
1706188238080768744368883001796906066732021862924496010934235126749234041403150196485696080918556581074087888427210816368441111003098249687869026579659463
|
10790133444538763229966925051151550577339537851258135440065320315616526344993416250968508995555704043141608314475591957376864883975929902479570475598055896
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
4.43103898,
6.540568,
1.21633402
],
[
3.400676,
2.56387103,
1.25806398
],
[
0.20872899,
6.79098901,
0.941822
],
[
7.11577203,
3.017593,
0.97082202
],
[
5.50558524,
2.75744422,
3.6520018
],
[
-1.07076577,
-0.60073477,
3.84324281
],
[
1.70083722,
2.74460823,
3.94099783
],
[
1.91253622,
-0.86077575,
3.74972883
],
[
3.67623801,
4.49887299,
0.939818
],
[
3.68427299,
0.795493,
0.81635402
],
[
7.17533198,
4.78634499,
0.710686
],
[
7.25356999,
1.04745398,
0.21558898
],
[
-1.54446376,
4.75904024,
4.05803284
],
[
5.1567462,
1.06879421,
3.97220881
],
[
2.20736923,
4.68478624,
4.31655079
],
[
2.2850452,
0.82499421,
4.3398628
],
[
3.5236842,
2.97698023,
3.07474181
],
[
-0.02265678,
2.87391121,
3.13995883
],
[
5.958771,
-0.6956,
2.01045
],
[
5.55333502,
2.56743398,
1.71308699
],
[
1.656257,
-0.75209301,
2.03892402
],
[
1.58866303,
2.352576,
0.45631102
]
] |
[
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_5670"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3297859112353986769108758
|
3297859112353986769108758287942693165484327989412442658349987873112372730289796416318645099200473541900113655217511328985855643772459995721725436125472884
| 2025-04-16T20:35:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,946.043135
|
[
[
-17.65603789,
51.94373913,
-89.28647221
],
[
17.65603789,
-51.94373913,
89.28647221
],
[
-17.5312794,
-51.94820996,
89.03545099
],
[
17.5312794,
51.94820996,
-89.03545099
],
[
-17.66197079,
51.94965815,
88.97754216
],
[
17.66197079,
-51.94965815,
-88.97754216
],
[
17.51795153,
51.95128839,
89.34252685
],
[
-17.51795153,
-51.95128839,
-89.34252685
],
[
0.90512934,
-60.56030806,
53.00913347
],
[
-0.90512934,
60.56030806,
-53.00913347
],
[
-0.93913133,
-60.58160505,
53.03957458
],
[
0.93913133,
60.58160505,
-53.03957458
],
[
-0.92977034,
60.55799944,
53.01806778
],
[
0.92977034,
-60.55799944,
-53.01806778
],
[
0.90535329,
60.58478143,
53.02698115
],
[
-0.90535329,
-60.58478143,
-53.02698115
],
[
43.92820415,
-15.2248132,
16.99003622
],
[
-43.92820415,
15.2248132,
-16.99003622
],
[
43.93170925,
15.23477584,
-16.93221856
],
[
-43.93170925,
-15.23477584,
16.93221856
],
[
43.91109798,
-15.23519571,
-16.94150281
],
[
-43.91109798,
15.23519571,
16.94150281
],
[
-43.94352606,
-15.22135681,
-16.98657303
],
[
43.94352606,
15.22135681,
16.98657303
]
] |
[] | null | null | null | null | null | null | 104.823194
| 78.225367
| null |
CO_3566604793897980816265738
|
3566604793897980816265738601324641014332325050805813573006771206787639653184809550876483123874658344798741791735765359554313672995911665415430983415201403
|
6886191146333278853377215000006506515656219241137463586778867338875443564919400179524528160288242204744611566071464818584574485380388835623697772919970331
|
[
[
5.26632798,
0,
0
],
[
0.00002449,
4.58588106,
0
],
[
0,
0,
8.6552519
]
] |
[
[
1.9088051,
2.71758877,
3.21103683
],
[
3.35754742,
1.86829209,
5.44421541
],
[
4.54187784,
1.86829357,
1.11655471
],
[
0.72447467,
2.71758744,
7.53869764
],
[
1.90879305,
0.42464834,
1.11658941
],
[
3.35755947,
4.16123267,
7.53866293
],
[
0.72446263,
0.42464667,
5.44418071
],
[
4.54188989,
4.16123429,
3.21107154
],
[
1.66683469,
1.61476661,
4.41670893
],
[
3.59951782,
2.97111425,
4.23854332
],
[
0.96637732,
1.61478514,
0.08911068
],
[
4.29997525,
2.97109577,
8.56614132
],
[
3.59950577,
0.67817367,
0.08908258
],
[
1.66684674,
3.90770719,
8.56616941
],
[
4.29996315,
0.67815519,
4.41673702
],
[
0.96638927,
3.90772572,
4.23851522
],
[
0.19135268,
2.78939284,
2.33799955
],
[
5.07499984,
1.79648802,
6.31725269
],
[
2.82452194,
1.7964454,
1.9896541
],
[
2.44183058,
2.78943546,
6.665598
],
[
0.19134058,
0.49645226,
1.98962645
],
[
5.07501193,
4.0894286,
6.66562565
],
[
2.44181848,
0.49649488,
6.3172803
],
[
2.82453403,
4.08938598,
2.3379719
]
] |
[
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_4517"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3292663164583927005348813
|
3292663164583927005348813166076929246781370813699970596030947753508235852663522961851329921915336212140295913949141331238522748063608691077787812631113153
| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,950.670813
|
[
[
44.49301102,
-78.18701044,
30.40739624
],
[
-44.49301102,
78.18701044,
-30.40739624
],
[
-94.56173355,
-5.60799291,
29.54728133
],
[
94.56173355,
5.60799291,
-29.54728133
],
[
44.49301102,
-78.18701044,
-30.40739624
],
[
-44.49301102,
78.18701044,
30.40739624
],
[
94.56173355,
5.60799291,
29.54728133
],
[
-94.56173355,
-5.60799291,
-29.54728133
],
[
18.37250416,
37.71277582,
-26.61658159
],
[
-18.37250416,
-37.71277582,
26.61658159
],
[
13.83012953,
-18.45573971,
14.53308589
],
[
-13.83012953,
18.45573971,
-14.53308589
],
[
-18.37250416,
-37.71277582,
-26.61658159
],
[
18.37250416,
37.71277582,
26.61658159
],
[
-13.83012953,
18.45573971,
14.53308589
],
[
13.83012953,
-18.45573971,
-14.53308589
],
[
6.51198863,
12.58450983,
9.73440069
],
[
-6.51198863,
-12.58450983,
-9.73440069
],
[
40.5165905,
0.99184169,
-20.81776366
],
[
-40.5165905,
-0.99184169,
20.81776366
],
[
6.51198863,
12.58450983,
-9.73440069
],
[
-6.51198863,
-12.58450983,
9.73440069
],
[
-40.5165905,
-0.99184169,
-20.81776366
],
[
40.5165905,
0.99184169,
20.81776366
]
] |
[] | null | null | null | null | null | null | 99.229093
| 55.647394
| null |
CO_3504539405871162977981308
|
3504539405871162977981308998972560482129849761184986246031605506736952978442726482989851195942068063545418054131820242989383298549900557772513512367664635
|
12011103230042173118778278934834687730907144560400056030081633132970098850934071807807658263209212061870782165182558019489335479013191207657388903738416288
|
[
[
5.33322911,
0,
0
],
[
1.92765151,
5.33882516,
0
],
[
0,
0,
9.69945682
]
] |
[
[
3.07536362,
3.16378276,
3.59842931
],
[
4.18551719,
2.17504225,
6.10102761
],
[
5.38489346,
2.17504407,
1.25126042
],
[
1.87598738,
3.1637811,
8.44819661
],
[
2.111538,
0.49437032,
1.25129931
],
[
5.14934283,
4.8444548,
8.44815772
],
[
0.91216165,
0.49436836,
6.10098872
],
[
6.34871919,
4.84445682,
3.5984682
],
[
2.3667596,
1.87989103,
4.94955857
],
[
4.89412121,
3.45893398,
4.74989835
],
[
1.65741173,
1.87991257,
0.09986137
],
[
5.60346914,
3.45891249,
9.59959528
],
[
3.93029557,
0.78952144,
0.0998299
],
[
3.33058524,
4.54930358,
9.59962676
],
[
4.63964349,
0.78949989,
4.94959005
],
[
2.62123727,
4.54932513,
4.74986688
],
[
1.36627543,
3.24737602,
2.62006527
],
[
5.89460538,
2.091449,
7.07939165
],
[
3.61552041,
2.09139927,
2.22969402
],
[
3.6453604,
3.24742575,
7.46976274
],
[
0.40244979,
0.57796347,
2.22966303
],
[
6.85843102,
4.76086154,
7.46979373
],
[
2.68153476,
0.5780132,
7.07942254
],
[
4.57934605,
4.76081181,
2.62003433
]
] |
[
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_3606"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3292698190550145785862499
|
3292698190550145785862499951372433928807997838083421592211375959496497330183798644589002799527776558440669327276373004047244640109970792170856740054963113
| 2025-04-16T17:38:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.740229
|
[
[
41.49822466,
-10.78681655,
-31.8728687
],
[
-0.58676837,
6.59092831,
-27.5509414
],
[
-41.05301318,
-20.46754142,
-8.24263604
],
[
-20.34676369,
37.81867927,
-1.46921539
],
[
-1.00591841,
7.2656613,
-6.72902882
],
[
16.11131118,
-21.90618291,
52.60741123
],
[
-2.59573656,
9.92749241,
-0.06076302
],
[
4.0782311,
25.34650947,
13.86278156
],
[
8.34058452,
-4.72024947,
25.95066373
],
[
-6.48909678,
-17.25634453,
30.27506074
],
[
-5.24348388,
3.17873398,
-34.43449824
],
[
27.85938164,
11.89136236,
-14.97160881
],
[
-43.93392017,
-20.16793073,
16.51380295
],
[
43.20384603,
1.81824141,
14.84452755
],
[
-27.05694454,
-7.0122754,
26.5032478
],
[
-8.45405817,
-8.13134528,
46.12927085
],
[
-26.84494879,
-20.74444231,
-16.51619592
],
[
-7.44988891,
-36.23994322,
-9.69522827
],
[
40.89873007,
7.24752681,
-52.27098571
],
[
6.68081024,
8.08423203,
8.8794769
],
[
20.60164702,
13.39243901,
-33.11781682
],
[
-18.21223236,
34.87125813,
1.36554381
]
] |
[] | null | null | null | null | null | null | 66.764427
| 37.810555
| null |
CO_6447881756661855023438951
|
6447881756661855023438951727043762866767817162023716731378402512787068381593455450854275551416971917337613055862503347057954319699309098037017695046250106
|
5392674321447442818393752565032044178383341717272995540833951139582684481278196247912645905126891637584092903118588220853669920602080475470041316867171861
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.77497099,
3.496112,
3.31047699
],
[
3.40772898,
2.14692798,
5.90221402
],
[
4.59069699,
2.33047798,
1.31112501
],
[
0.75771901,
3.04898099,
8.04366999
],
[
1.940322,
0.53520098,
1.190295
],
[
3.27630802,
4.98124298,
8.08367399
],
[
0.927456,
0.18284302,
6.088019
],
[
4.21033698,
5.07658199,
3.50655299
],
[
3.41566701,
3.50860302,
4.45983501
],
[
1.01641302,
1.82281099,
0.00754702
],
[
4.35081798,
3.57789,
9.04329598
],
[
3.52339501,
0.75932601,
0.20937702
],
[
1.74939897,
4.72264702,
9.06116301
],
[
3.18132203,
0.837248,
4.515362
],
[
0.88169598,
4.86899798,
4.39053898
],
[
0.32072401,
3.72307099,
2.072724
],
[
0.09373798,
1.93856201,
6.53341902
],
[
2.85843199,
2.31095801,
2.13381301
],
[
2.25949801,
3.49128099,
7.059762
],
[
0.18568697,
0.847799,
2.26490303
],
[
2.399617,
0.81133303,
7.04746302
],
[
2.82191299,
4.70212902,
2.30391
]
] |
[
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_2336"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3292466971987800403888841
|
3292466971987800403888841927114314454025458936121188159817185839885948317109697826127958888971643065389984407210053059804038998060808662072140126398052159
| 2025-04-16T18:16:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,915.179757
|
[
[
10.18527213,
-23.97366865,
26.05216656
],
[
-10.18527213,
23.97366865,
-26.05216656
],
[
10.17952808,
23.97317177,
-26.06317166
],
[
-10.17952808,
-23.97317177,
26.06317166
],
[
10.18527213,
-23.97366865,
-26.05216656
],
[
-10.18527213,
23.97366865,
26.05216656
],
[
-10.17952808,
-23.97317177,
-26.06317166
],
[
10.17952808,
23.97317177,
26.06317166
],
[
26.04033559,
38.7679765,
-23.55589659
],
[
-26.04033559,
-38.7679765,
23.55589659
],
[
-26.04198678,
38.78017808,
-23.57380032
],
[
26.04198678,
-38.78017808,
23.57380032
],
[
-26.04033559,
-38.7679765,
-23.55589659
],
[
26.04033559,
38.7679765,
23.55589659
],
[
26.04198678,
-38.78017808,
-23.57380032
],
[
-26.04198678,
38.78017808,
23.57380032
],
[
-22.38852405,
2.08159729,
0.28409993
],
[
22.38852405,
-2.08159729,
-0.28409993
],
[
-22.38483691,
-2.07681189,
-0.29141109
],
[
22.38483691,
2.07681189,
0.29141109
],
[
-22.38852405,
2.08159729,
-0.28409993
],
[
22.38852405,
-2.08159729,
0.28409993
],
[
22.38483691,
2.07681189,
-0.29141109
],
[
-22.38483691,
-2.07681189,
0.29141109
]
] |
[] | null | null | null | null | null | null | 52.324099
| 37.214342
| null |
CO_9915740298424405004130273
|
9915740298424405004130273383642895691888752811656673376442841630218275762405298452691865070782723839797173866649283177404912146046146255151985080861424257
|
7694949060443659688393580281383008145222129837923245945430978919941317246496857927921812509710795782434142393425609066226029449399624755086484910281121137
|
[
[
7.05972615,
0,
0
],
[
0.00003283,
6.14755947,
0
],
[
0,
0,
11.60271606
]
] |
[
[
2.55883062,
3.64303792,
4.30452505
],
[
4.50092843,
2.50452129,
7.29819147
],
[
6.08857138,
2.50452327,
1.49678685
],
[
0.97118767,
3.64303613,
10.1059298
],
[
2.55881447,
0.56925832,
1.49683337
],
[
4.50094458,
5.57830109,
10.10588328
],
[
0.97117152,
0.56925607,
7.29814495
],
[
6.08858753,
5.57830327,
4.30457158
],
[
2.23445948,
2.16466011,
5.92077737
],
[
4.82529957,
3.98289911,
5.68193915
],
[
1.29546797,
2.16468495,
0.11945648
],
[
5.76429114,
3.98287433,
11.48325971
],
[
4.82528342,
0.9091193,
0.11941882
],
[
2.23447563,
5.23843991,
11.48329738
],
[
5.76427492,
0.90909453,
5.92081504
],
[
1.29548399,
5.23846475,
5.68190148
],
[
0.25651602,
3.73929419,
3.13418319
],
[
6.80324302,
2.40826502,
8.46853334
],
[
3.78638616,
2.40820789,
2.66721199
],
[
3.27337288,
3.73935132,
8.93550434
],
[
0.25649981,
0.66551438,
2.66717491
],
[
6.80325924,
5.48204483,
8.93554141
],
[
3.27335667,
0.66557152,
8.46857034
],
[
3.78640238,
5.48198769,
3.13414611
]
] |
[
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_4509"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3292723500529438705375828
|
3292723500529438705375828697690691428640954889948402412134066631083726523701976081031452956831150966680732518437431128492762917941757027026412041284321238
| 2025-04-16T20:56:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.643968
|
[
[
-21.92809542,
18.44192177,
19.14140106
],
[
8.76176371,
-1.53178361,
11.56737625
],
[
-32.2249941,
-12.17834479,
-38.38734118
],
[
-58.38366575,
-18.16898803,
46.10425189
],
[
0.51093513,
13.41801772,
-25.21026315
],
[
18.47519639,
-14.19856326,
43.41733215
],
[
-21.87146009,
-14.22037101,
-5.97550309
],
[
30.64967227,
31.57381747,
55.45028623
],
[
33.88262058,
0.1374009,
53.10829258
],
[
49.76806229,
25.35374389,
-31.86735567
],
[
-17.16359425,
42.77305387,
-50.76375901
],
[
-44.70180236,
-38.29712346,
-6.67672418
],
[
-46.05694271,
16.85752575,
15.31592617
],
[
-12.84302426,
-7.61186088,
-35.2887012
],
[
24.31469779,
-41.71242425,
2.27458398
],
[
-0.98471965,
-28.85862564,
-28.39085103
],
[
33.5348822,
6.26702629,
8.83732401
],
[
16.201081,
14.16679288,
2.81809413
],
[
65.12856235,
25.37662893,
-13.30706982
],
[
10.83786185,
-33.31868148,
49.3995657
],
[
-20.5583118,
-20.26251397,
-27.28722878
],
[
-15.34872515,
35.99335773,
-44.27962995
]
] |
[] | null | null | null | null | null | null | 76.579152
| 48.804948
| null |
CO_1178965722926073254484354
|
11789657229260732544843541810005168405154776054406762606429115843326401255730706110689713631104269226008592177339717091767504575733237935687937474849318541
|
11465879968221937754192527562962537212469262057789574867114251390405764512915495369008843791414028570012853055040294439678011797634952579854965423613028299
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.73258098,
3.50468102,
3.32538598
],
[
3.77545197,
2.20519601,
6.02409899
],
[
4.42770998,
2.46968298,
1.48578001
],
[
1.47834798,
2.75903398,
7.85190399
],
[
1.70385999,
0.75318698,
1.384123
],
[
3.123852,
5.432744,
7.86350303
],
[
0.56256902,
5.31040499,
6.32403999
],
[
4.28238198,
5.14074902,
3.45053301
],
[
3.13128202,
3.09339298,
4.36152901
],
[
0.48115801,
1.86640499,
0.234718
],
[
0.33192601,
3.02341299,
6.47286199
],
[
3.30646901,
0.96067298,
0.26005802
],
[
1.35226902,
4.67621299,
8.06526201
],
[
4.06048002,
0.51096397,
5.17874098
],
[
0.83662098,
4.97416799,
4.47795398
],
[
0.07962498,
4.05236,
2.21787002
],
[
4.580984,
0.92288999,
7.36202302
],
[
2.458231,
2.33283002,
1.98366802
],
[
3.18082698,
3.32769002,
7.69709101
],
[
5.07309101,
1.19899299,
2.51389299
],
[
2.139797,
1.22819198,
6.837346
],
[
2.61955799,
4.95172098,
2.62229198
]
] |
[
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_2049"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3294454429824972171789770
|
3294454429824972171789770084064933747601013960951827318458748595060111450698928259753989742054369561579836847107569400472030884959082214500419346334212849
| 2025-04-16T21:21:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,926.313732
|
[
[
-2.36441692,
-58.2255627,
20.89992871
],
[
2.36441692,
58.2255627,
-20.89992871
],
[
-6.68546965,
-19.57450183,
0.08823074
],
[
6.68546965,
19.57450183,
-0.08823074
],
[
-2.36441692,
-58.2255627,
-20.89992871
],
[
2.36441692,
58.2255627,
20.89992871
],
[
6.68546965,
19.57450183,
0.08823074
],
[
-6.68546965,
-19.57450183,
-0.08823074
],
[
49.41037488,
56.81812478,
-19.53897437
],
[
-49.41037488,
-56.81812478,
19.53897437
],
[
-15.11302584,
-5.38551643,
31.74952357
],
[
15.11302584,
5.38551643,
-31.74952357
],
[
-49.41037488,
-56.81812478,
-19.53897437
],
[
49.41037488,
56.81812478,
19.53897437
],
[
15.11302584,
5.38551643,
31.74952357
],
[
-15.11302584,
-5.38551643,
-31.74952357
],
[
14.22522634,
52.61922805,
52.64101457
],
[
-14.22522634,
-52.61922805,
-52.64101457
],
[
20.92857877,
47.42896502,
25.65864393
],
[
-20.92857877,
-47.42896502,
-25.65864393
],
[
14.22522634,
52.61922805,
-52.64101457
],
[
-14.22522634,
-52.61922805,
52.64101457
],
[
-20.92857877,
-47.42896502,
25.65864393
],
[
20.92857877,
47.42896502,
-25.65864393
]
] |
[] | null | null | null | null | null | null | 77.791105
| 54.929682
| null |
CO_7500353460121337140444835
|
7500353460121337140444835106163508784944306322771125257836977695424023322493090857141113850285529774962329947097089339559287516991373927916554079231179063
|
4039608764936599867840608995619403118507984046377242700481917028272263352069422995667877923229627063951587732512347135365097115057170169937712061293758597
|
[
[
6.20188695,
0,
0
],
[
1.93666172,
6.31017896,
0
],
[
0,
0,
11.22987116
]
] |
[
[
3.39554963,
3.73940624,
4.16620211
],
[
4.74299893,
2.57077286,
7.06366912
],
[
6.13772527,
2.57077503,
1.44868864
],
[
2.00082339,
3.73940431,
9.78118271
],
[
2.42721892,
0.58431686,
1.44873366
],
[
5.71132967,
5.72586243,
9.78113769
],
[
1.03249255,
0.58431451,
7.06362409
],
[
7.10605604,
5.72586478,
4.16624713
],
[
2.64486786,
2.22192133,
5.7305173
],
[
5.49368071,
4.08825784,
5.49935393
],
[
1.81998268,
2.22194679,
0.11561784
],
[
6.31856597,
4.08823243,
11.11425307
],
[
4.52534997,
0.93316828,
0.11558141
],
[
3.6131986,
5.37701089,
11.11428951
],
[
5.35023522,
0.93314287,
5.73055373
],
[
2.7883133,
5.37703637,
5.49931749
],
[
1.40331634,
3.8382086,
3.03346836
],
[
6.73523223,
2.47197057,
8.19640286
],
[
4.08494088,
2.47191173,
2.58150296
],
[
4.05360769,
3.83826744,
8.64836808
],
[
0.43498554,
0.68311905,
2.58146709
],
[
7.70356297,
5.62706013,
8.64840394
],
[
3.08527695,
0.68317788,
8.19643867
],
[
5.05327162,
5.62700129,
3.03343249
]
] |
[
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_3524"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3293672594262700960972329
|
3293672594262700960972329698765998080081298558284769897226808227572021156656279496206913937574229524995920212264324093421325095729977387409120723944597666
| 2025-04-16T15:09:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.987806
|
[
[
8.62746219,
18.61126802,
19.60622323
],
[
-94.69178819,
0.89098268,
-14.07195766
],
[
5.34503568,
-10.11437123,
26.88943832
],
[
-21.91736298,
-30.88239819,
-17.35928167
],
[
5.78537088,
4.82788792,
20.59975801
],
[
87.79730326,
20.77996269,
-35.0988977
],
[
-33.07086439,
-16.87765429,
13.91239254
],
[
35.30293166,
-37.11866854,
-1.52005768
],
[
-1.83883172,
10.61291593,
-50.08730491
],
[
25.8788254,
25.72531182,
23.76479323
],
[
5.38830805,
-1.09285471,
-25.44198851
],
[
24.04006388,
-7.56735012,
42.33884777
],
[
16.60219479,
-23.8030772,
-7.03845548
],
[
-19.32565642,
38.06267642,
7.02947218
],
[
-13.87853723,
41.17799562,
-27.58076671
],
[
-25.18514622,
4.02739588,
17.2131353
],
[
2.99682232,
-36.89179143,
-29.8108051
],
[
-10.89394451,
-16.05110082,
-18.88415985
],
[
7.26500387,
20.41919686,
-13.80741238
],
[
41.32935406,
9.53322827,
34.10974967
],
[
-45.07341955,
15.13098535,
-9.04186193
],
[
-9.51994912,
-53.09583194,
30.76885488
],
[
-42.03620736,
-0.70550988,
-28.10830406
],
[
-9.05301398,
19.51031752,
-6.96095718
],
[
-18.70839797,
-29.88994071,
-8.4300746
],
[
38.36344877,
14.47856353,
7.06162053
],
[
21.29417898,
10.53755835,
5.78010248
],
[
13.74614567,
24.18124281,
-9.72641768
],
[
-43.26856206,
10.58749125,
2.88513292
],
[
-9.66535397,
-2.45366918,
1.89937787
],
[
-29.24189149,
-45.56833289,
1.2513077
],
[
15.4628282,
76.60364982,
60.84307191
],
[
-20.05939648,
10.2519471,
-26.87714585
],
[
-47.27364651,
-34.43594643,
-6.09064861
],
[
-37.56231971,
-1.15859224,
11.66939691
],
[
35.008911,
11.25318515,
-9.17899698
],
[
20.53807851,
-27.78641703,
-11.58071826
],
[
33.01991706,
-19.8818226,
39.17738785
],
[
16.09675173,
53.21581919,
-37.30756944
],
[
-6.65789009,
-80.77640838,
51.28038214
],
[
39.26640201,
24.31834276,
-2.5478818
],
[
55.57750735,
19.75700125,
-0.37380689
],
[
19.27980932,
11.75943965,
-19.32508961
],
[
5.18985704,
-19.10585264,
24.24787588
],
[
-2.71042738,
6.02255348,
24.50559954
],
[
-37.56988992,
-7.01934846,
-50.5833448
]
] |
[] | null | null | null | null | null | null | 99.040889
| 45.406301
| null |
CO_1556666519026765272692131
|
1556666519026765272692131273580889059653241171598056066702824423774229333034986339781161625774569922564993886148736900885437296367003537130672593915355052
|
3164853050056047207030314345382368371660098636623323390760708449996841012860447055561293664417477658472986571649604064035839699062204131910840196263307758
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.45074099,
6.96775702,
7.06220098
],
[
4.447832,
7.05744299,
2.31635599
],
[
4.54089999,
2.44252899,
6.807086
],
[
4.42615102,
2.37944201,
2.335708
],
[
1.55718502,
6.94767199,
6.90093199
],
[
1.31198799,
6.99801802,
2.38735501
],
[
1.64586899,
2.14835697,
7.08491602
],
[
1.42234002,
2.33016402,
2.18731802
],
[
2.76690401,
4.398417,
4.65906701
],
[
2.94718798,
4.78542501,
9.204562
],
[
3.057792,
0.17307001,
4.70947099
],
[
2.97804599,
9.20922702,
9.17422401
],
[
5.690326,
4.71766302,
4.76265902
],
[
0.03020798,
4.599915,
0.033326
],
[
0.07102098,
8.957258,
4.85489599
],
[
0.028548,
0.103766,
9.28120798
],
[
4.41939798,
5.57834802,
5.72148099
],
[
4.49408002,
5.53387898,
0.96419402
],
[
4.59868498,
0.845405,
5.59873002
],
[
4.31393401,
1.06072902,
0.827321
],
[
1.67064697,
5.417774,
5.69664898
],
[
1.48458402,
5.792916,
0.721354
],
[
1.54733,
0.75365498,
5.79903901
],
[
1.56047201,
0.89889302,
0.83578302
],
[
4.57227999,
8.55556998,
8.30455702
],
[
4.433339,
8.487082,
3.693765
],
[
4.38986301,
3.73351701,
8.327884
],
[
4.3837,
3.55692098,
3.88286601
],
[
1.68194898,
8.39044799,
8.19379398
],
[
1.41834198,
8.45121998,
3.703936
],
[
1.59195498,
3.91809699,
8.30348798
],
[
1.46440602,
3.42610302,
3.630606
],
[
3.06494701,
6.156484,
7.979403
],
[
3.13315499,
6.23907,
3.34396
],
[
3.20220998,
1.43941498,
7.80077001
],
[
2.80413798,
1.39369799,
3.20477903
],
[
5.86622198,
6.265593,
8.02741499
],
[
5.79950997,
6.038359,
3.142374
],
[
5.91129899,
1.40055898,
7.95193098
],
[
3.00171498,
8.063898,
5.89519401
],
[
2.78069098,
7.81767299,
1.33080199
],
[
2.76506998,
3.01907702,
5.93228499
],
[
5.92372899,
7.60756602,
5.99866298
],
[
5.92352499,
8.00145699,
1.35037499
],
[
0.07340599,
3.19597002,
5.90395401
],
[
0.04741301,
3.44253598,
1.66312202
]
] |
[
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_7417"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3293184318777840150700226
|
3293184318777840150700226906832250301223287679655872568272904612766066715065132281296828252395834355133039688918348696475733210353560851315570942122310140
| 2025-04-16T17:49:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.990636
|
[
[
0.19482672,
8.33541435,
-17.64750957
],
[
-0.19482672,
-8.33541435,
17.64750957
],
[
0.217124,
-8.35423456,
17.66242576
],
[
-0.217124,
8.35423456,
-17.66242576
],
[
0.18016958,
8.20357546,
17.64121966
],
[
-0.18016958,
-8.20357546,
-17.64121966
],
[
-0.24384313,
8.17186821,
17.67206648
],
[
0.24384313,
-8.17186821,
-17.67206648
],
[
19.02868306,
1.46713045,
7.86584869
],
[
-19.02868306,
-1.46713045,
-7.86584869
],
[
-19.02494013,
1.46759223,
7.83988522
],
[
19.02494013,
-1.46759223,
-7.83988522
],
[
-19.02731868,
-1.47378418,
7.84877055
],
[
19.02731868,
1.47378418,
-7.84877055
],
[
19.02488408,
-1.46689262,
7.85352111
],
[
-19.02488408,
1.46689262,
-7.85352111
],
[
0.87512906,
-4.23792929,
7.83452593
],
[
-0.87512906,
4.23792929,
-7.83452593
],
[
0.88909367,
4.23993722,
-7.85721506
],
[
-0.88909367,
-4.23993722,
7.85721506
],
[
0.87181281,
-4.24069995,
-7.85360493
],
[
-0.87181281,
4.24069995,
7.85360493
],
[
-0.8833986,
-4.24368041,
-7.84935832
],
[
0.8833986,
4.24368041,
7.84935832
]
] |
[] | null | null | null | null | null | null | 20.642549
| 16.365332
| null |
CO_1255138595559847156689468
|
12551385955598471566894688405385870819044527742814847867990947525041214371592277248586772845634880939979902413307499523513140149991822430283101101168002376
|
9234035341732886600187869691750004713272598074652653226622143363602842910777154708912251216371169483826697359710289413939333458363596630043252713325057592
|
[
[
5.83566073,
0,
0
],
[
0.00002714,
5.08165198,
0
],
[
0,
0,
9.59095481
]
] |
[
[
2.11516241,
3.01138216,
3.55817595
],
[
3.72052552,
2.07026961,
6.03277924
],
[
5.03289166,
2.07027125,
1.23726332
],
[
0.80279626,
3.01138068,
8.35369197
],
[
2.11514905,
0.47055627,
1.23730178
],
[
3.72053887,
4.61109566,
8.35365352
],
[
0.80278291,
0.47055441,
6.03274078
],
[
5.03290501,
4.61109746,
3.55821441
],
[
1.84703304,
1.78933597,
4.89419097
],
[
3.98865488,
3.29231579,
4.69676422
],
[
1.07085054,
1.78935651,
0.09874427
],
[
4.76483744,
3.29229531,
9.49221065
],
[
3.98864153,
0.75148975,
0.09871313
],
[
1.84704639,
4.33016202,
9.49224178
],
[
4.76482403,
0.75146927,
4.89422211
],
[
1.07086378,
4.33018255,
4.69673308
],
[
0.21203945,
3.09094882,
2.59075626
],
[
5.62364847,
1.99070294,
7.00019893
],
[
3.12987566,
1.99065572,
2.20475184
],
[
2.70581226,
3.09099605,
7.38620318
],
[
0.21202605,
0.55012278,
2.2047212
],
[
5.62366187,
4.53152899,
7.38623383
],
[
2.70579886,
0.55017,
7.00022952
],
[
3.12988906,
4.53148176,
2.59072562
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4540"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3299687014332046503465535
|
3299687014332046503465535930209150788874688963274428062710112538689767138213944305207676414981647704602546674367117733684169651160648282266085395872792941
| 2025-04-16T15:40:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.77824
|
[
[
-0.86196882,
-10.54117556,
-13.76630196
],
[
-34.80686401,
-38.99441278,
79.37761117
],
[
-28.01895411,
35.45974054,
33.73807642
],
[
-6.93322388,
-69.16610971,
38.50932901
],
[
66.1790892,
42.44372263,
-40.82783624
],
[
-14.41983619,
-16.20385874,
-16.18081967
],
[
-62.79773461,
76.65277127,
-99.76453396
],
[
25.12251513,
-22.02966818,
9.01831211
],
[
8.25833565,
-12.15829327,
2.78848542
],
[
31.23849047,
36.73630503,
39.76733941
],
[
14.11604854,
-1.07891812,
-0.0354295
],
[
-54.3706685,
24.4812663,
19.50802278
],
[
-33.18167922,
-36.27114706,
11.24397083
],
[
-4.67984546,
5.45710986,
26.99908497
],
[
-6.32991615,
51.45104352,
16.899154
],
[
4.66729421,
-25.70877247,
-71.82934003
],
[
-15.3163602,
-27.47319112,
-23.89565959
],
[
-0.45848355,
49.6783273,
-59.01807201
],
[
61.25279103,
-22.05844395,
37.64279167
],
[
10.24176052,
31.73884691,
-36.38930108
],
[
-54.08527413,
-21.06166993,
-13.20297157
],
[
-16.39455069,
15.86389981,
19.69306157
],
[
59.80587292,
7.50285805,
-25.83115949
],
[
51.77314769,
-74.72023768,
65.55617785
]
] |
[] | null | null | null | null | null | null | 140.613531
| 58.806233
| null |
CO_1391523694607999134823725
|
139152369460799913482372541786885651324309931602789488056479191317646517145172185917773927555093504137507648986336139484302720204009053969183377053332379
|
8253308189165629989864043555492776934982493317708838336826804663946318357514982493662596169297552909523401825447490307228246280142987938126696721686844324
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44755,
7.03625902,
2.46165398
],
[
4.43768502,
2.20678597,
2.279752
],
[
1.46221199,
6.94001898,
2.27688201
],
[
1.41224999,
2.56267598,
2.06639001
],
[
2.85419899,
4.646217,
0.107689
],
[
2.99499602,
9.19140602,
4.632561
],
[
5.85612702,
4.56037699,
0.11644101
],
[
0.01029901,
0.081828,
0.00680702
],
[
4.34023502,
5.56585901,
0.87247999
],
[
4.47542801,
0.879938,
0.78802298
],
[
1.42110598,
5.51553298,
0.976463
],
[
1.74631101,
0.95290403,
0.84628
],
[
4.74058301,
8.55508102,
3.63898499
],
[
4.48469702,
3.69898898,
3.628533
],
[
1.56548702,
8.10334198,
3.79465799
],
[
1.43105398,
3.67605301,
4.01242898
],
[
2.98773401,
6.16435298,
3.38466701
],
[
3.17380401,
1.241219,
3.31146402
],
[
5.82990999,
6.020869,
3.043951
],
[
0.18771198,
1.42585402,
3.16709298
],
[
3.19438598,
8.02686999,
1.49014398
],
[
3.04283999,
3.126732,
1.353356
],
[
5.83910598,
7.934113,
1.47086499
],
[
5.71244402,
3.37801102,
1.38263998
]
] |
[
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_284"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3296250314181666874221598
|
3296250314181666874221598369221113449914422750834956189174251400382543835921170773222400872579651217403414478811515357229446146193878000580734687777690151
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.040456
|
[
[
-1.09300872,
-13.65725015,
-8.98908164
],
[
6.32756536,
2.59073429,
5.23669763
],
[
-12.9140721,
0.0174278,
-14.04833818
],
[
-4.93678571,
36.09905818,
35.87905875
],
[
4.50581885,
-44.2672602,
32.09521919
],
[
26.29589078,
21.4205677,
-42.91552017
],
[
7.80728924,
44.23448245,
24.53695032
],
[
-22.53238956,
-34.05991473,
-4.12910851
],
[
1.72758287,
-3.13238319,
-12.76733796
],
[
-27.98885587,
-3.52711618,
18.50505681
],
[
-28.70857526,
0.39530661,
40.25641074
],
[
-9.27229312,
32.95522199,
-48.48904225
],
[
-0.4855314,
-14.06348513,
-18.41960353
],
[
27.94461805,
-11.48905236,
11.87440341
],
[
27.32571548,
-30.88275493,
-9.09454427
],
[
43.86206089,
24.03682437,
44.99827884
],
[
42.84278631,
-40.29012619,
-8.7984384
],
[
3.94854708,
-38.07927863,
-45.32005403
],
[
22.34916251,
7.4028875,
-52.03012304
],
[
44.94462398,
-9.72752328,
-23.05533716
],
[
-0.06598952,
-21.82359118,
40.17419698
],
[
22.33904586,
29.9496893,
-19.35257828
],
[
13.31517854,
3.69365667,
7.26752256
],
[
7.91073006,
-66.7998386,
-2.41574903
],
[
-11.21981256,
-8.98554144,
43.10405725
],
[
29.33944131,
24.04556984,
4.84269227
],
[
-16.9768202,
7.57888013,
2.12391807
],
[
-15.62408669,
37.47237492,
40.1296582
],
[
9.46431435,
47.40825606,
-14.34019009
],
[
14.47181211,
54.12350204,
13.81545824
],
[
-3.22080986,
10.574737,
-23.46859648
],
[
-18.08138695,
-3.91584634,
2.3809492
],
[
1.90918676,
-17.14659312,
31.45159862
],
[
-7.21276209,
-20.30013317,
18.83204433
],
[
10.43791679,
18.38239006,
26.09326283
],
[
27.84261834,
-5.55978114,
-5.85169591
],
[
95.31301352,
5.60470442,
4.59262236
],
[
-75.7024947,
10.11004761,
-35.2662499
],
[
-36.4367991,
18.37645008,
-24.18669298
],
[
-87.55351618,
-1.91772923,
28.65866359
],
[
-27.05603513,
-5.33969055,
17.8679988
],
[
-3.3504098,
-10.76151105,
-20.98074326
],
[
-63.06548431,
-28.60253194,
18.62163664
],
[
-6.10268231,
-15.61091257,
-51.28150162
],
[
6.94165424,
13.57027875,
9.88731943
],
[
-19.56596643,
-0.10320979,
-38.02515518
]
] |
[] | null | null | null | null | null | null | 95.588051
| 43.866128
| null |
CO_9839932285076854806604528
|
9839932285076854806604528744238326660200823151215235666758808917125728258370687369761513221036793952022863426545632008342862833376354978455762403447838281
|
10029412690717046574729391280323494462417755315346379943743343477144423051818773410483304401931627558910921558202780581760337139182004768992109211163896725
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.83445146,
4.97738046,
6.14029663
],
[
4.02931402,
6.80170998,
1.30598299
],
[
1.84426146,
0.83592447,
6.09279165
],
[
3.92966301,
2.74664202,
1.23409998
],
[
-1.93006453,
4.80467744,
5.95335164
],
[
0.13369198,
6.64582902,
1.180931
],
[
-2.07801154,
0.98009845,
5.9128436
],
[
0.16841002,
2.920699,
1.20795301
],
[
3.66042143,
0.97961144,
8.57116763
],
[
5.72440602,
2.85065297,
3.57242201
],
[
3.71010843,
-2.76687755,
8.40959765
],
[
5.97824398,
-1.005119,
3.73957302
],
[
-0.17133754,
0.93245847,
8.33939864
],
[
1.86003602,
2.65671999,
3.55296501
],
[
-0.31149955,
-2.74139756,
8.59531764
],
[
1.990409,
-1.21513501,
3.54853299
],
[
1.53938943,
-0.89529155,
5.6957516
],
[
3.73917502,
0.98936598,
1.01854402
],
[
-2.02579958,
2.91920545,
5.8569836
],
[
-0.28462201,
4.77634899,
0.792154
],
[
-1.81465457,
-0.85958753,
5.57497763
],
[
0.02305001,
1.00141402,
0.94699899
],
[
3.57991447,
2.87658446,
8.94624164
],
[
5.51086501,
4.86754697,
4.09122299
],
[
3.97828646,
-0.91277556,
8.75262664
],
[
5.66754201,
0.95692001,
3.96760999
],
[
0.24578743,
2.56422346,
9.13804564
],
[
2.26005899,
4.38191598,
4.169373
],
[
-0.30604056,
-0.95674257,
8.9646106
],
[
1.77688201,
0.702219,
3.89097798
],
[
1.86833945,
0.68046045,
8.11324161
],
[
3.90612499,
2.70229797,
3.19074397
],
[
1.81640943,
-2.58873553,
8.0218336
],
[
4.06063099,
-0.90251101,
3.15148098
],
[
-2.06628153,
0.88179943,
7.88330161
],
[
-0.01789699,
2.95078199,
3.24209502
],
[
-2.09958557,
-3.08035453,
8.1812266
],
[
0.27535198,
6.07758997,
3.54348803
],
[
3.83970843,
4.76253143,
6.53714565
],
[
6.10015499,
6.80868999,
1.72113398
],
[
3.69867047,
1.13412247,
6.15476164
],
[
5.73358603,
3.11035401,
1.66091398
],
[
0.01333543,
4.85615146,
6.44206763
],
[
2.05188002,
6.60588101,
1.73941202
],
[
-0.05020453,
1.09992444,
6.43190663
],
[
2.00632199,
3.12670898,
1.72189499
]
] |
[
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_7697"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3302044592544132537229053
|
3302044592544132537229053107771198870578001973685845237036381200709243913118595057217242751333692718509553742411293902298661970528313708628012278024851330
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.409055
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-103.80105273,
50.78210357,
57.13954322
],
[
103.80105273,
-50.78210357,
-57.13954322
],
[
103.79083104,
-50.78022843,
57.13311372
],
[
-103.79083104,
50.78022843,
-57.13311372
]
] |
[] | null | null | null | null | null | null | 128.912404
| 85.937663
| null |
CO_6788835074323321519091678
|
6788835074323321519091678725680749795184673404224880656167037335222243683064547443523043678218737614870328293943016479724829747735959721778575209965529405
|
2762328355478104591338777711659818411053510127249230850519052617283374349421480509676292915393924829218757193963077340120188762143809520561678436240222658
|
[
[
2.98018368,
0,
0
],
[
1.795962,
4.3103085,
0
],
[
-0.00001145,
-0.00006204,
4.76960653
]
] |
[
[
2.38806703,
2.15512309,
2.38480321
],
[
0,
0,
0
],
[
1.84009607,
0.84000345,
0.92952604
],
[
2.93603799,
3.47024273,
3.84008033
],
[
0.54796605,
1.3150946,
3.3143303
],
[
1.24798448,
2.99515176,
1.45527613
]
] |
[
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_1067"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3300976789461724368878987
|
3300976789461724368878987822515699514761212550705642447817251212383818027202817992681152925433842118216771575330692203137544502494416617544618376262063175
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,900.673979
|
[
[
-7.76385606,
-43.18272401,
16.07504929
],
[
7.76385606,
43.18272401,
-16.07504929
],
[
8.08097891,
-2.86711735,
-10.39891906
],
[
-8.08097891,
2.86711735,
10.39891906
],
[
-7.76385606,
-43.18272401,
-16.07504929
],
[
7.76385606,
43.18272401,
16.07504929
],
[
-8.08097891,
2.86711735,
-10.39891906
],
[
8.08097891,
-2.86711735,
10.39891906
],
[
46.13287391,
49.61307957,
-12.8706947
],
[
-46.13287391,
-49.61307957,
12.8706947
],
[
-25.13058195,
11.88611519,
18.50961825
],
[
25.13058195,
-11.88611519,
-18.50961825
],
[
-46.13287391,
-49.61307957,
-12.8706947
],
[
46.13287391,
49.61307957,
12.8706947
],
[
25.13058195,
-11.88611519,
18.50961825
],
[
-25.13058195,
11.88611519,
-18.50961825
],
[
13.7573886,
32.3718681,
38.54355522
],
[
-13.7573886,
-32.3718681,
-38.54355522
],
[
14.34098058,
38.93078821,
18.42422103
],
[
-14.34098058,
-38.93078821,
-18.42422103
],
[
13.7573886,
32.3718681,
-38.54355522
],
[
-13.7573886,
-32.3718681,
38.54355522
],
[
-14.34098058,
-38.93078821,
18.42422103
],
[
14.34098058,
38.93078821,
-18.42422103
]
] |
[] | null | null | null | null | null | null | 68.959078
| 43.356371
| null |
CO_1821080447998302007146481
|
1821080447998302007146481374372653993611653065937933691221042022914643542140096596748048501711430856029738065174325304652382380436172863494360037846630949
|
5442265977143364841365633279233715022823742816250109665542626818875038546038294573405569450977110811688569258435279040166780658313475205751442170590305710
|
[
[
6.7620407,
0,
0
],
[
1.42515529,
7.05433697,
0
],
[
0,
0,
12.16413781
]
] |
[
[
3.29546011,
4.18039356,
4.51280852
],
[
4.89173554,
2.87394358,
7.65132977
],
[
6.41243312,
2.87394611,
1.56921202
],
[
1.77476256,
4.1803913,
10.59492641
],
[
2.58288263,
0.65322533,
1.56926079
],
[
5.60431304,
6.40111201,
10.59487763
],
[
1.06218496,
0.65322261,
7.65128099
],
[
7.12501071,
6.40111474,
4.5128573
],
[
2.64204986,
2.483952,
6.2072666
],
[
5.5451458,
4.57038514,
5.95687169
],
[
1.74265841,
2.48398041,
0.12523663
],
[
6.44453732,
4.57035679,
12.03890131
],
[
4.8325683,
1.04321671,
0.12519715
],
[
3.35462736,
6.01112043,
12.0389408
],
[
5.73195982,
1.04318836,
6.20730609
],
[
2.45523577,
6.01114885,
5.9568322
],
[
1.11254074,
4.29084755,
3.28583721
],
[
7.07465492,
2.76348959,
8.87830108
],
[
4.18499595,
2.7634237,
2.79627063
],
[
4.00219971,
4.29091344,
9.36786745
],
[
0.39996324,
0.76367912,
2.79623176
],
[
7.78723242,
6.29065809,
9.36790632
],
[
3.2896222,
0.76374494,
8.87833988
],
[
4.89757345,
6.2905922,
3.28579834
]
] |
[
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_2976"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3304731513441212964617673
|
3304731513441212964617673706234233411364858797956016730541528260730945207195223339762734947736765913074661992021917160137730451297018218001601834399204121
| 2025-04-16T18:05:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,872.876365
|
[
[
8.02877224,
-5.36609458,
63.10043788
],
[
-8.02877224,
5.36609458,
-63.10043788
],
[
8.03501997,
5.36243546,
-63.1253099
],
[
-8.03501997,
-5.36243546,
63.1253099
],
[
8.04094579,
-5.36825652,
-63.1087145
],
[
-8.04094579,
5.36825652,
63.1087145
],
[
-8.0288702,
-5.35512431,
-63.13220826
],
[
8.0288702,
5.35512431,
63.13220826
],
[
15.27989531,
22.45366675,
-64.93396638
],
[
-15.27989531,
-22.45366675,
64.93396638
],
[
-15.22623336,
22.45564665,
-64.927117
],
[
15.22623336,
-22.45564665,
64.927117
],
[
-15.24575998,
-22.45494704,
-64.91800064
],
[
15.24575998,
22.45494704,
64.91800064
],
[
15.24281462,
-22.45247734,
-64.91043751
],
[
-15.24281462,
22.45247734,
64.91043751
],
[
-51.36836091,
15.64350854,
-0.89230489
],
[
51.36836091,
-15.64350854,
0.89230489
],
[
-51.41575416,
-15.63866002,
0.94122334
],
[
51.41575416,
15.63866002,
-0.94122334
],
[
-51.36789913,
15.63824014,
0.93105063
],
[
51.36789913,
-15.63824014,
-0.93105063
],
[
51.42935496,
15.64744031,
0.87289011
],
[
-51.42935496,
-15.64744031,
-0.87289011
]
] |
[] | null | null | null | null | null | null | 70.3851
| 62.649969
| null |
CO_6218711640596783994174399
|
6218711640596783994174399708272055283823502342891950471208725801594306890829950293439257155679343943023075526013292165262055920267713084234761364584461240
|
11407585523377840171794330559394686430815917613282012345772970467216566334470444441339568179660770200936807117582517938303036022779226609978727220205542513
|
[
[
9.75629326,
0,
0
],
[
0.00003072,
3.93862457,
0
],
[
0,
0,
15.10030948
]
] |
[
[
3.5362054,
2.33402522,
5.60210714
],
[
6.22011886,
1.60459921,
9.49820248
],
[
8.41418552,
1.60460055,
1.94798734
],
[
1.34213874,
2.33402409,
13.15232241
],
[
3.53619017,
0.36471301,
1.94804788
],
[
6.22013408,
3.57391157,
13.15226188
],
[
1.34212352,
0.36471159,
9.49814194
],
[
8.41420074,
3.57391298,
5.60216768
],
[
3.08793936,
1.38685664,
7.70557232
],
[
6.66838496,
2.5517678,
7.39473729
],
[
1.79028616,
1.3868725,
0.15546615
],
[
7.96603823,
2.55175193,
14.94484305
],
[
6.66836974,
0.58245551,
0.15541717
],
[
3.08795452,
3.35616893,
14.94489203
],
[
7.96602301,
0.58243964,
7.70562137
],
[
1.79030117,
3.35618486,
7.39468824
],
[
0.35448741,
2.39569472,
4.07897029
],
[
9.40183685,
1.54292971,
11.02133932
],
[
5.23264689,
1.5428931,
3.47123247
],
[
4.52367744,
2.3957314,
11.62907687
],
[
0.35447219,
0.42638244,
3.47118424
],
[
9.40185207,
3.512242,
11.6291251
],
[
4.52366222,
0.42641905,
11.02138741
],
[
5.23266211,
3.51220539,
4.07892214
]
] |
[
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_4109"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3316325638497223098417662
|
3316325638497223098417662792029151102555302146919425271093204807005394213150719294387060086706275988766429578351190236632356420695669824743046285232156775
| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.29546
|
[
[
14.40939082,
16.14289952,
-7.8738453
],
[
8.30874447,
-20.26967111,
2.95981157
],
[
-6.86170718,
18.33648009,
1.41322388
],
[
-3.02569605,
2.88194238,
9.19941912
],
[
-28.63372844,
-7.89006301,
16.5342953
],
[
-4.60042332,
-11.79693286,
-2.25139824
],
[
23.67028673,
1.59423293,
-9.40700744
],
[
5.61340798,
-15.51056432,
11.2850603
],
[
-18.7641239,
13.77975609,
1.3275189
],
[
-18.40277737,
-8.41451486,
-4.70701222
],
[
7.01900587,
7.26100189,
0.93223297
],
[
12.08558063,
-29.2550237,
-19.00935236
],
[
-6.61587027,
-19.61017623,
-12.15629949
],
[
9.33235654,
11.20090147,
15.85995389
],
[
-13.11957521,
12.47704608,
-0.69327346
],
[
3.98201763,
8.63860743,
-7.31527935
],
[
15.00266571,
8.15386652,
-22.9682678
],
[
-4.49251874,
-8.99558108,
10.67994764
],
[
3.75146753,
6.93553249,
19.28167031
],
[
9.30136985,
-14.44301512,
30.55846814
],
[
-6.91685242,
0.66137002,
-11.8747392
],
[
-2.88685404,
8.52143982,
-10.77763053
],
[
1.84381984,
19.6004653,
-10.99749717
]
] |
[] | null | null | null | null | null | null | 36.922529
| 21.024864
| null |
CO_4438674719300511127934341
|
4438674719300511127934341159401854189020776950500132211550061650368266325349190565413228218011273128475787008551430077393142411405573609921373615204167833
|
1757314666196395046998023776571216598110015965916058042697804881799661401332198783946631431590319547572560840427939952322428357561599030287087121231156642
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.5001,
7.016555,
2.34391702
],
[
4.43884,
2.37696202,
2.28832198
],
[
1.44376599,
6.98652101,
2.233168
],
[
1.477952,
2.284385,
2.34152302
],
[
3.00212202,
4.56814399,
0.07447402
],
[
2.99311802,
0.06210398,
0.038223
],
[
5.91174201,
4.63682897,
4.63580697
],
[
0.02388299,
0.08841398,
4.53256798
],
[
4.47654801,
5.507409,
0.92933098
],
[
4.53751399,
0.93625098,
0.91685298
],
[
1.475791,
5.52331898,
0.91123698
],
[
1.42363402,
1.00137201,
0.94394802
],
[
4.459249,
8.40401901,
3.78363501
],
[
4.36783601,
3.73852302,
3.68089599
],
[
1.57993901,
8.27395502,
3.79136799
],
[
1.46342,
3.68967901,
3.80112501
],
[
2.86107999,
1.39303397,
3.36338599
],
[
5.922836,
6.02965398,
3.20862101
],
[
5.897257,
1.31667798,
3.14004303
],
[
2.95106901,
7.82422299,
1.39041402
],
[
2.964352,
3.232115,
1.47370001
],
[
5.92175997,
7.85794698,
1.46904801
],
[
5.89169599,
3.19740801,
1.45533798
]
] |
[
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_770"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3314129561479465696912794
|
3314129561479465696912794319157772238436338152528088384991806719104855599110340811143078941631130304926873653710318690492955717564298353487073228718888331
| 2025-04-16T18:07:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.7785
|
[
[
-4.54245164,
-10.96287232,
88.59899886
],
[
2.94371305,
12.31946086,
-70.24295704
],
[
36.46518329,
-3.85928095,
-33.23754501
],
[
21.07368267,
-18.91312474,
38.98279189
],
[
-18.10879154,
10.84859429,
-44.16649915
],
[
-10.64153088,
-20.77756292,
33.23184994
],
[
-11.2917279,
-3.79301877,
-79.15922074
],
[
17.0140266,
-4.66136839,
92.0625253
],
[
15.85091481,
-3.33410827,
2.93286876
],
[
-1.12014745,
8.64234328,
-8.08200016
],
[
-6.98345038,
4.2180247,
-4.20117051
],
[
-3.47631579,
22.64433774,
34.22730204
],
[
-14.36038856,
-8.04162445,
-1.51760893
],
[
1.50197926,
-2.85332063,
-8.4104571
],
[
4.15983642,
44.70763729,
26.42938766
],
[
-16.79922536,
-23.63564799,
-37.45158189
],
[
-2.40503073,
-3.55160344,
10.47529816
],
[
-10.75348614,
-8.60680902,
-34.07967945
],
[
-10.46908525,
-20.56492335,
7.01609534
],
[
31.30122659,
1.70744753,
7.939674
],
[
5.98049856,
17.49163812,
-0.01945669
],
[
-34.06792549,
11.85702431,
-9.30557455
],
[
8.72850323,
-0.88123693,
-12.02304724
]
] |
[] | null | null | null | null | null | null | 93.737474
| 39.159119
| null |
CO_5318190408692804776011025
|
5318190408692804776011025577820680117498690715871107168704463461068252947157516278697964477946446619586690008565420948561435642099318542737253777058178525
|
90629691782060341814212856460955329796306607014633242062900719811050782679024529748279519732261967547960140641648958563829285122663402614442646418016999
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.846804,
3.15350302,
3.38611198
],
[
3.35031298,
2.27604602,
5.87403602
],
[
4.37652901,
2.06440898,
1.44798998
],
[
0.79083201,
3.49379701,
7.72541099
],
[
2.07231299,
0.23103699,
1.40246598
],
[
3.18015498,
5.267114,
7.896417
],
[
0.73093698,
0.561689,
5.92552999
],
[
4.53252697,
4.93167802,
3.35265401
],
[
1.59113301,
1.82779902,
4.75736698
],
[
3.53821298,
3.47540398,
4.50306
],
[
0.13038202,
2.71973299,
0.01128698
],
[
3.48276002,
0.82436798,
0.14891498
],
[
1.84730603,
4.643044,
9.134297
],
[
4.24550102,
0.69426701,
4.84023
],
[
0.90712099,
4.49636898,
4.47599402
],
[
0.20052399,
3.35696903,
2.55382698
],
[
5.05862902,
2.18313599,
6.69582802
],
[
2.768451,
1.79236198,
2.429002
],
[
2.56277499,
3.693249,
6.93655001
],
[
0.16820698,
0.54471199,
1.94730402
],
[
4.90764199,
4.88067602,
7.23370902
],
[
2.36345398,
1.04417398,
7.005265
],
[
2.87743998,
4.488158,
2.39626101
]
] |
[
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_2598"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3312873566714706859916001
|
3312873566714706859916001153512119016693142716817430200630204726474717434288408457989122752282982358905062291436018014370088263275137284086059073933469664
| 2025-04-16T21:12:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.84422
|
[
[
-20.66223535,
14.26510544,
-1.87896961
],
[
60.46408751,
13.61711935,
-12.10656252
],
[
15.22073422,
-4.03149555,
-3.78647715
],
[
-54.08787662,
49.79617356,
-8.4049438
],
[
-75.3438138,
-8.20366635,
-32.38632932
],
[
27.94403028,
-32.90757703,
-26.2771405
],
[
59.40938371,
-13.40594892,
-1.43272247
],
[
-28.13890598,
-15.65507338,
5.78611946
],
[
47.57119349,
44.5189462,
63.29088493
],
[
0.32714834,
2.49510151,
13.69780083
],
[
-39.73142718,
30.07257292,
1.79510466
],
[
5.53817639,
13.728375,
-26.31361247
],
[
17.53936009,
-84.57414261,
-54.09452328
],
[
-2.44791125,
42.82212634,
34.27891387
],
[
-19.23740473,
-22.4132211,
13.63109783
],
[
-5.66882587,
-14.09538857,
-3.55845281
],
[
-12.60369386,
-42.5951793,
75.27906268
],
[
19.92601851,
-41.14329376,
8.85163856
],
[
-8.08234302,
8.07151969,
-43.8110507
],
[
-40.34228389,
54.99346067,
-23.00757328
],
[
4.32076592,
-37.62665097,
22.25198357
],
[
48.08582257,
42.27113033,
-1.80426973
]
] |
[] | null | null | null | null | null | null | 101.914828
| 52.458629
| null |
CO_1217975169507436551254058
|
12179751695074365512540582871243664749699413067767204367448905666035029063874796151999579278907268444375415180672817817813087740806229128574656749302923813
|
8349802032716444777195877591899054869501507142711015171988132880302753839907525480445429379312794350351505190072284927133545881639711521756168487976735985
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.49986298,
6.91505801,
2.42191902
],
[
4.33205902,
2.25160401,
2.21518598
],
[
1.50152298,
7.14490699,
2.40072298
],
[
1.61287998,
2.38231698,
2.20915002
],
[
2.998798,
4.716491,
4.61809398
],
[
2.99657201,
0.05453198,
0.13768499
],
[
5.76330102,
4.58908501,
4.56337197
],
[
0.04831198,
9.14312701,
0.006327
],
[
4.27519501,
5.43302203,
0.95840001
],
[
4.52904499,
0.933393,
0.73890401
],
[
1.58216002,
0.78639798,
0.972667
],
[
4.45438702,
8.23045601,
3.97778999
],
[
4.32428398,
4.088412,
3.60092101
],
[
1.53978499,
8.29900998,
3.78191799
],
[
1.44955402,
3.90552602,
3.57665998
],
[
2.90651203,
6.16090301,
3.339922
],
[
2.97792402,
1.39483799,
3.06039201
],
[
5.92088397,
6.22215998,
3.39248899
],
[
3.04321999,
7.971237,
1.67736001
],
[
3.09743002,
2.96835898,
1.17685401
],
[
5.92610097,
8.06377,
1.50935999
],
[
5.83198802,
2.92050601,
1.33721498
]
] |
[
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_593"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3317009046892131656703862
|
3317009046892131656703862771275358901428775952207132942445106421718028747876513877901599070433976786157135806154076488338231905014767463547573337102972715
| 2025-04-16T18:43:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.332069
|
[
[
-0.00238562,
0.00238562,
0
],
[
0.00238562,
-0.00238562,
0
],
[
-0.0140555,
-0.01781965,
-25.68473312
],
[
0.0140555,
0.01781965,
25.68473312
],
[
-0.01781965,
-0.0140555,
-25.68473312
],
[
0.01781965,
0.0140555,
25.68473312
]
] |
[] | null | null | null | null | null | null | 25.684743
| 17.124287
| null |
CO_5873287589264915563916277
|
5873287589264915563916277966930248059357630079445056558735518760078518653298421914212473288640165261399808912445301422820618201578899824348756707495075366
|
2250233265103658966783161594370167222335190106457735697756772220365745286903372395626771849548675509493894139037550843500740415925092157981246444928206504
|
[
[
3.94772638,
0,
0
],
[
0.97173925,
3.82626011,
0
],
[
-2.45976876,
-1.91315801,
5.0786265
]
] |
[
[
0.72867625,
2.86984161,
1.26965654
],
[
1.73102081,
-0.95673937,
3.80896963
],
[
0.24297621,
0.95655958,
0.8272667
],
[
2.21672067,
0.95654257,
4.25135947
],
[
-0.242948,
-0.95653764,
3.36657978
],
[
2.70264487,
2.86963973,
1.71204639
]
] |
[
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_6698"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3331975186764086497084762
|
3331975186764086497084762799268154297871509058672073031871379244670625711197812815937765082876088633987224317176790036954232543800506711203245900550314125
| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.807858
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
5.98698412,
2.92499107
],
[
0,
-5.98698412,
-2.92499107
],
[
0,
-5.9925181,
2.93106383
],
[
0,
5.9925181,
-2.93106383
]
] |
[] | null | null | null | null | null | null | 6.670938
| 4.444745
| null |
CO_3488680129685362467721035
|
3488680129685362467721035038158207330831389639239626230195271360571197675614116613869800571270620690622190201521705271953724104185985621461259950100587905
|
5431453662189339477654070522887049483825521461002749454890132702861983815021448785186767499362500021193719145046381058231936782745493979195804901385133689
|
[
[
3.00612286,
0,
0
],
[
0,
4.26155901,
0
],
[
0,
-0.00005829,
4.497094
]
] |
[
[
1.50306143,
2.13075021,
2.248547
],
[
0,
0,
0
],
[
1.50306143,
0.83050366,
0.87641738
],
[
1.50306143,
3.4309967,
3.62067658
],
[
0,
1.30022293,
3.12496529
],
[
0,
2.96127748,
1.37212866
]
] |
[
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_1696"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3331557537413211075721044
|
3331557537413211075721044800795415647962064612891871580436595525655960682611255473531627690815878109194998509642575133494438006010779850313075288886442043
| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,907.91133
|
[
[
-6.12836577,
-57.3859679,
13.79320994
],
[
6.12836577,
57.3859679,
-13.79320994
],
[
-3.68685627,
-30.77881751,
4.69130554
],
[
3.68685627,
30.77881751,
-4.69130554
],
[
-6.12836577,
-57.3859679,
-13.79320994
],
[
6.12836577,
57.3859679,
13.79320994
],
[
3.68685627,
30.77881751,
4.69130554
],
[
-3.68685627,
-30.77881751,
-4.69130554
],
[
49.37247568,
55.88594079,
-21.36000032
],
[
-49.37247568,
-55.88594079,
21.36000032
],
[
-6.65065595,
-20.06127162,
42.49925944
],
[
6.65065595,
20.06127162,
-42.49925944
],
[
-49.37247568,
-55.88594079,
-21.36000032
],
[
49.37247568,
55.88594079,
21.36000032
],
[
6.65065595,
20.06127162,
42.49925944
],
[
-6.65065595,
-20.06127162,
-42.49925944
],
[
16.90951555,
73.09678109,
69.63764847
],
[
-16.90951555,
-73.09678109,
-69.63764847
],
[
16.42897962,
56.90149312,
42.96240974
],
[
-16.42897962,
-56.90149312,
-42.96240974
],
[
16.90951555,
73.09678109,
-69.63764847
],
[
-16.90951555,
-73.09678109,
69.63764847
],
[
-16.42897962,
-56.90149312,
42.96240974
],
[
16.42897962,
56.90149312,
-42.96240974
]
] |
[] | null | null | null | null | null | null | 102.364414
| 65.209307
| null |
CO_1590833623266151794895146
|
1590833623266151794895146710645561049053607561911484264678535200213715259302838282694803663498810752178226874390776735725550803039986988216816087198934870
|
4136741137124813910637247320868795561764291856588505949473805565946619074802921886555574487651158682112607752478566548100661218349964439147521353049544965
|
[
[
6.59782227,
0,
0
],
[
2.70083019,
6.48190517,
0
],
[
0,
0,
12.06179569
]
] |
[
[
3.99190276,
3.84117112,
4.47484017
],
[
5.3067498,
2.64073423,
7.58695566
],
[
6.79051723,
2.64073643,
1.55600952
],
[
2.50813538,
3.84116918,
10.50578637
],
[
2.64148779,
0.60021851,
1.55605787
],
[
6.6571648,
5.88168703,
10.50573802
],
[
1.15772026,
0.60021613,
7.58690724
],
[
8.14093233,
5.88168942,
4.47488852
],
[
3.03926061,
2.28238907,
6.15504204
],
[
6.25939188,
4.19951629,
5.90675379
],
[
2.16171646,
2.28241526,
0.12418295
],
[
7.13693619,
4.19949021,
11.93761248
],
[
4.90897689,
0.95856356,
0.12414379
],
[
4.38967567,
5.52334179,
11.93765164
],
[
5.78652112,
0.95853742,
6.15508113
],
[
3.51213132,
5.52336802,
5.90671463
],
[
1.88251219,
3.94266235,
3.25819195
],
[
7.4161403,
2.53924301,
8.80360387
],
[
4.59664539,
2.53918269,
2.77274432
],
[
4.7020071,
3.94272267,
9.2890513
],
[
0.53209719,
0.70170955,
2.77270576
],
[
8.76655537,
5.7801958,
9.2890898
],
[
3.35159211,
0.70176993,
8.8036423
],
[
5.94706038,
5.78013543,
3.25815346
]
] |
[
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_3255"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3341881548772632918721920
|
3341881548772632918721920802395345453277343743164509166326937860758262920286327689792816959205212841814507245482020602833041628417154670579352844907148559
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.034784
|
[
[
-25.04375042,
-41.85048285,
86.77153632
],
[
-5.22368433,
2.99581469,
-66.5807347
],
[
17.73837084,
-6.18428762,
-23.81036713
],
[
15.98419482,
-10.77220839,
20.03304144
],
[
14.45898085,
-21.78680466,
-33.17943347
],
[
-13.93710348,
1.52340196,
21.09943607
],
[
8.77368556,
23.08577826,
-100.57716472
],
[
18.10208911,
5.62945753,
77.72213928
],
[
10.45889867,
28.78591274,
-19.5311247
],
[
2.02273716,
7.65751886,
-9.8159358
],
[
-0.26772167,
3.69393667,
3.94036135
],
[
-10.16679478,
1.08063217,
-32.24489161
],
[
0.40016901,
-7.81330622,
1.5637638
],
[
1.79544045,
-13.11544751,
-6.00822478
],
[
1.21690679,
3.79732851,
9.97129648
],
[
0.50389664,
-0.65290455,
-8.73344972
],
[
-4.67389161,
11.59221317,
36.99512041
],
[
5.65616251,
24.4215316,
-26.83759546
],
[
12.98593138,
18.30061004,
32.74053966
],
[
2.77867681,
-4.30885114,
0.96717974
],
[
-49.34061441,
4.32644003,
14.69459608
],
[
-3.37627531,
-33.80303734,
48.06682766
],
[
-0.84630404,
3.39674643,
-27.24692981
]
] |
[] | null | null | null | null | null | null | 103.56494
| 37.588708
| null |
CO_1139090775680664357864791
|
11390907756806643578647913013705555345203599941972764533718548378569835291080661850115431092525178564945141691978204311752589537601859187192447896860761475
|
12729152330223678289906379008731451125996724339727433163433737758266723892951142263728755133257777201815991441344644858944763161512742932310433931890700439
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.89714902,
3.33480698,
3.40130302
],
[
3.34000202,
2.22431502,
5.78195299
],
[
4.39524199,
2.039864,
1.529227
],
[
0.77892102,
3.37727398,
7.77695402
],
[
1.98592898,
0.38569502,
1.36944098
],
[
3.18862197,
5.16429799,
7.947126
],
[
0.69118402,
0.50094501,
5.91210799
],
[
4.49339998,
4.92113802,
3.37580398
],
[
1.69982798,
1.81913898,
4.76044901
],
[
3.53517597,
3.59277898,
4.52133202
],
[
0.179997,
2.54362597,
9.25633602
],
[
3.59213201,
0.70550498,
0.30796502
],
[
1.66241202,
4.81651301,
9.06277002
],
[
4.27699998,
0.80187298,
4.71173301
],
[
0.94797702,
4.64039198,
4.50974002
],
[
0.17933103,
3.37533698,
2.50261701
],
[
5.11189298,
2.169502,
6.548384
],
[
2.64873899,
1.90337998,
2.34387601
],
[
2.52129099,
3.410877,
7.04949702
],
[
0.25434301,
0.64248003,
2.14389802
],
[
5.07249298,
4.88706203,
7.21354303
],
[
2.454045,
0.79398702,
6.73490199
],
[
2.84187202,
4.65452699,
2.41562302
]
] |
[
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_2658"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3343387316828532153865788
|
3343387316828532153865788639028891667956187320568641057242064113296665628237530028069158623151594759547911384206332707501681194700876191150070689943272561
| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.832225
|
[
[
-0.77798496,
0.94716331,
6.66756619
],
[
45.24507441,
-12.87962194,
49.89081285
],
[
-17.72244728,
4.92715179,
-37.62581149
],
[
-35.649439,
-26.93493549,
-6.8034838
],
[
18.61825046,
19.79226965,
-30.87467424
],
[
0.30464126,
8.49211112,
46.77844636
],
[
-18.09971736,
2.33350724,
-27.31432561
],
[
-42.76090127,
19.02960661,
76.36368975
],
[
-42.45613429,
-3.1562756,
-0.56387625
],
[
-29.58883258,
-38.00406826,
-40.89985634
],
[
23.79708117,
-17.61515142,
9.2140066
],
[
-2.52398912,
0.67537681,
-25.35573086
],
[
67.82906193,
-67.8748459,
-9.01002162
],
[
-11.23873074,
24.42447015,
19.9158039
],
[
47.02119097,
8.29720031,
2.24016212
],
[
13.39257915,
22.80633093,
-34.83630456
],
[
-5.96972421,
46.3243773,
-35.86726288
],
[
2.25607887,
-18.17162563,
-16.48598557
],
[
26.37064644,
44.21523556,
-5.23913224
],
[
30.75544293,
17.48777628,
-17.46382781
],
[
-42.31771187,
8.73858478,
10.08993323
],
[
-10.93713279,
-66.4514983,
48.20511701
],
[
-15.54732282,
22.5968468,
18.97475526
]
] |
[] | null | null | null | null | null | null | 96.379234
| 47.497128
| null |
CO_1035691173815138742833640
|
10356911738151387428336409923238442716972260171566344480369873390781008509530992746767579687810704555359708395825949757417730266869014813852108776983648328
|
4107118684120526146357610157400907063721271691442145612097030194100612582364838697976546760347381659764602422583420962204637572605276978825655366791192525
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.48162801,
7.27396099,
2.091645
],
[
4.55267101,
2.32487601,
2.117429
],
[
1.18177202,
6.99623999,
2.29725798
],
[
1.61427901,
2.26564202,
2.53935901
],
[
2.91625301,
4.53371,
0.35654201
],
[
3.01164002,
0.05404598,
0.04110199
],
[
5.87550999,
4.50039798,
0.09397003
],
[
0.19085899,
0.00243601,
4.33315802
],
[
4.58158599,
5.56529702,
0.97536998
],
[
4.51038498,
0.99221301,
0.94081301
],
[
1.42585799,
5.64938699,
0.82352601
],
[
1.502372,
0.85528501,
0.94397601
],
[
4.13724998,
8.59939898,
3.53775503
],
[
4.53513301,
3.65458302,
3.740729
],
[
1.43499699,
8.18444299,
3.74415701
],
[
1.56034098,
3.579117,
3.97038399
],
[
2.989123,
1.34550798,
3.38044
],
[
5.68337801,
6.28922701,
3.29664599
],
[
5.852677,
1.23061101,
3.08366401
],
[
2.786301,
7.65526098,
1.53005702
],
[
3.03705301,
3.252817,
1.57294202
],
[
5.92584999,
8.17454299,
1.26391801
],
[
0.19868002,
3.10315001,
1.360442
]
] |
[
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_869"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3340076526039147475318564
|
3340076526039147475318564646470909001385760006827337844688293382804925111988626372112333408748560235191384585398623262551239467223919341504175031801607922
| 2025-04-16T17:48:04
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.399742
|
[
[
-21.54952409,
41.53878241,
-23.03498495
],
[
10.81387855,
-51.73146366,
2.74554205
],
[
19.28526656,
34.05511519,
-15.1498823
],
[
-4.07781123,
-56.45936007,
0.63905886
],
[
-7.73934785,
-22.45990741,
17.86603278
],
[
5.91206029,
42.77692986,
10.58816282
],
[
10.16876081,
-26.00985966,
19.32812613
],
[
-4.37144032,
39.96840679,
1.49575247
],
[
-4.99981571,
7.75625102,
24.19436795
],
[
45.79943565,
11.45841533,
8.8905171
],
[
1.27340905,
-14.14909215,
-12.25975418
],
[
-29.03321199,
1.42341753,
-9.9095748
],
[
9.79542249,
-49.39217754,
-47.45065385
],
[
-7.92531047,
7.64014711,
0.13265034
],
[
-42.84091825,
-16.80725707,
-2.78250354
],
[
11.42127206,
40.80343307,
9.72791513
],
[
7.71829604,
-11.83237624,
28.08608378
],
[
14.15276541,
34.70780287,
-26.55884774
],
[
17.03512767,
15.04835852,
-19.64059611
],
[
-6.19697193,
-24.9097357,
29.44465931
],
[
-3.54415214,
-24.48380594,
-5.65866732
],
[
-37.64689134,
1.20448125,
-4.94053598
],
[
4.54566285,
-12.25710244,
34.91109532
],
[
12.00403138,
32.11059009,
-20.66396355
]
] |
[] | null | null | null | null | null | null | 69.188887
| 38.849139
| null |
CO_4755208216872670303416943
|
4755208216872670303416943450854531976510522817115861165846016736534214991030130594990629534365500358322725074494404740085116688869996573592690753010440030
|
13386316108058580512873510955443869169035342001382146918953510039399726355565407501028450166898989216538779191781473958872969890115324639150111171438963899
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46405202,
6.89795801,
2.35256399
],
[
4.44432397,
2.36447302,
2.31729602
],
[
1.43956199,
6.95250798,
2.30692002
],
[
1.53845601,
2.43927201,
2.34220899
],
[
2.99154599,
4.71289201,
4.54708501
],
[
2.95188897,
9.20046802,
0.01119803
],
[
5.91617498,
4.65323903,
4.63924599
],
[
0.01858502,
0.02865802,
0.031633
],
[
4.42812501,
5.64022101,
0.745288
],
[
4.32860799,
0.91501398,
0.91341698
],
[
1.48044702,
5.62685801,
0.85577201
],
[
1.54394099,
0.88250102,
0.94006201
],
[
4.486902,
8.44164198,
3.87115998
],
[
4.46479001,
3.69437302,
3.81905501
],
[
1.564764,
8.31412598,
3.75663602
],
[
1.43663299,
3.60915802,
3.83735402
],
[
2.93242298,
5.93491098,
3.03783599
],
[
2.85695002,
1.34339598,
3.27605502
],
[
5.86256298,
5.97646198,
3.22810701
],
[
0.04583501,
1.45210301,
3.14756401
],
[
2.98124302,
7.93882701,
1.57678098
],
[
3.10833002,
3.36212898,
1.48428302
],
[
5.89701898,
7.83254499,
1.35030498
],
[
5.88880498,
3.22994701,
1.46903399
]
] |
[
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_188"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3321898011051032526462487
|
3321898011051032526462487186299050082435320153774044178048495327597704861814604421829595732028699138481033400952684979313590741155985106491202613800907941
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.228363
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.42808435,
12.33208232,
-3.00930364
],
[
-0.42808435,
-12.33208232,
3.00930364
],
[
-0.44817098,
-12.33989008,
-2.97311876
],
[
0.44817098,
12.33989008,
2.97311876
]
] |
[] | null | null | null | null | null | null | 12.701158
| 8.467357
| null |
CO_1117519185774541412057979
|
1117519185774541412057979516891533933506795949439267901346537313600718907684712647492423874503699806751528038990490040440135484147449279540209662840770065
|
6768551286955611568276307272422471828081233245650360405084293003572669342679234769127605584737702070367467674726582488455676459298867307859681801650641166
|
[
[
3.28426161,
0,
0
],
[
2.20409339,
4.65002462,
0
],
[
-0.0000144,
-0.00006915,
5.28814725
]
] |
[
[
2.74417019,
2.32497776,
2.64407351
],
[
0,
0,
0
],
[
2.07167326,
0.90620789,
1.03058198
],
[
3.41666706,
3.74374764,
4.25756504
],
[
0.67249091,
1.41874196,
3.67465659
],
[
1.53158795,
3.23121342,
1.61349044
]
] |
[
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_1280"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_3327267082933371074381160
|
3327267082933371074381160726350726967865247962586443835467981499882677320575604170422072690311732174235212667153218550327870185258041903223173338571865443
| 2025-04-16T16:31:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.867315
|
[
[
3.94259323,
-36.74281862,
6.19781141
],
[
-24.76523344,
27.80278142,
26.49005273
],
[
-8.21218106,
3.47292961,
-28.78869021
],
[
23.60506702,
3.07860234,
-4.17997883
],
[
-8.52963263,
4.6310881,
1.25957751
],
[
-8.89223142,
-3.98508898,
1.55503248
],
[
-4.28250997,
11.45964692,
-12.20240537
],
[
8.31629346,
-13.83046532,
-22.0837568
],
[
-7.60541722,
-26.04068553,
18.05028815
],
[
-4.84523871,
14.73661617,
4.39785849
],
[
16.94106906,
31.37992138,
7.09728078
],
[
6.26345098,
-44.47816476,
29.96167401
],
[
13.11435606,
1.79072471,
14.67726624
],
[
9.45635937,
7.97766408,
-20.83554848
],
[
-10.03893692,
29.91530934,
-5.32494225
],
[
-7.91348657,
6.65936631,
6.79777485
],
[
29.35773689,
2.71319097,
1.92081473
],
[
-21.63626447,
-7.15716923,
4.83717217
],
[
5.0127101,
-5.79867779,
4.46974581
],
[
20.95365351,
-0.30916788,
24.0575755
],
[
-1.18449286,
0.3466053,
-9.23447093
],
[
-12.02208885,
-4.82687348,
-13.64422297
],
[
-6.35140199,
-5.63524348,
-8.54140019
],
[
-10.6841665,
2.83990161,
-26.93450881
]
] |
[] | null | null | null | null | null | null | 53.992961
| 24.670985
| null |
CO_1290494302591443198167585
|
12904943025914431981675854490876918546640798177693981115605436553752601451557466330233731901939519425898679194394285105316983087883226600543993273563976604
|
8249670120619553250101730807663112924298591205200750567837002600899735298165264663885773480791313637588809912975563899818007354784612011352604136897067702
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.834237,
6.720538,
1.160899
],
[
3.83338,
2.79152699,
1.160276
],
[
-0.02903802,
6.62161901,
1.242416
],
[
-0.06150199,
2.83723198,
1.28583499
],
[
5.6964952,
2.82666722,
3.68627079
],
[
5.6939752,
-0.93732579,
3.6456648
],
[
1.95807224,
2.82821925,
3.66514281
],
[
1.93996824,
-0.94532679,
3.5988768
],
[
3.89401398,
4.79106001,
0.74791902
],
[
3.85323399,
0.93033599,
0.714483
],
[
-0.19969498,
4.712987,
0.80732101
],
[
-0.05813002,
1.03428403,
0.71022302
],
[
5.52252125,
4.75352224,
4.0229278
],
[
5.69428123,
0.96133821,
4.1412258
],
[
2.05813723,
4.72356822,
4.02616382
],
[
1.86909321,
0.89829823,
4.03706879
],
[
3.74726122,
2.68572023,
3.1869258
],
[
3.83725623,
-0.81124677,
3.1597308
],
[
-0.04141876,
2.92400022,
3.26576983
],
[
-0.03395778,
-1.02609279,
3.13937383
],
[
5.70776001,
6.76228199,
1.633948
],
[
5.67682901,
2.82433498,
1.70866201
],
[
1.91171499,
6.719691,
1.614753
],
[
1.91699698,
2.83813402,
1.69663498
]
] |
[
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_5033"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.