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_1187476811208170952545910
|
11874768112081709525459102143766682282381069370190086762180645779393794904626837087413403916378909790141490549013343779405223788146130019858098551060904542
| 2025-04-16T18:49:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.610051
|
[
[
-0.05958069,
-0.11685984,
150.76367037
],
[
0.05958069,
0.11685984,
-150.76367037
],
[
0.02510278,
0.06068629,
-40.95747809
],
[
-0.02510278,
-0.06068629,
40.95747809
],
[
-0.07046007,
-0.00228793,
-51.79678132
],
[
0.07046007,
0.00228793,
51.79678132
]
] |
[] | null | null | null | null | null | null | 150.763727
| 81.172696
| null |
CO_7982657733734579720250956
|
7982657733734579720250956550152827558672821116126856055989847108713889173298364711038182462043160615365383029862248392538721676159159891921004402030016002
|
12394305794816817062084231400977731051030760643008756040908496117031998640591723581461524953862841649704361084512272070594293741818272142161555089337903841
|
[
[
4.65790566,
0,
0
],
[
-0.00000799,
3.44280003,
0
],
[
-2.32898134,
-1.72144505,
5.28813443
]
] |
[
[
-0.00020115,
2.5822268,
1.3220333
],
[
2.32911726,
-0.86087182,
3.96610034
],
[
0.00004858,
0.86069186,
0.86139374
],
[
2.32886736,
0.86066307,
4.4267399
],
[
-0.00002085,
-0.86068855,
3.50546078
],
[
2.32893673,
2.58204336,
1.78267291
]
] |
[
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_6828"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1187895345788659567229375
|
11878953457886595672293758560722959530929420370526355905378335026379696361323421041712751110685333697940111692757992030198263681191160002063845981435590048
| 2025-04-16T19:57:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,927.678608
|
[
[
5.43498047,
-23.10212169,
19.17734104
],
[
-5.43498047,
23.10212169,
-19.17734104
],
[
5.45076416,
23.08069191,
-19.15880083
],
[
-5.45076416,
-23.08069191,
19.15880083
],
[
5.43498047,
-23.10212169,
-19.17734104
],
[
-5.43498047,
23.10212169,
19.17734104
],
[
-5.45076416,
-23.08069191,
-19.15880083
],
[
5.45076416,
23.08069191,
19.15880083
],
[
31.60056463,
35.94354375,
-10.82929135
],
[
-31.60056463,
-35.94354375,
10.82929135
],
[
-31.56771668,
35.95860688,
-10.88125312
],
[
31.56771668,
-35.95860688,
10.88125312
],
[
-31.60056463,
-35.94354375,
-10.82929135
],
[
31.60056463,
35.94354375,
10.82929135
],
[
31.56771668,
-35.95860688,
-10.88125312
],
[
-31.56771668,
35.95860688,
10.88125312
],
[
-4.09171299,
-3.45202446,
3.74318384
],
[
4.09171299,
3.45202446,
-3.74318384
],
[
-4.10497799,
3.46880871,
-3.75581917
],
[
4.10497799,
-3.46880871,
3.75581917
],
[
-4.09171299,
-3.45202446,
-3.74318384
],
[
4.09171299,
3.45202446,
3.74318384
],
[
4.10497799,
-3.46880871,
-3.75581917
],
[
-4.10497799,
3.46880871,
3.75581917
]
] |
[] | null | null | null | null | null | null | 49.070804
| 28.704866
| null |
CO_3373289794078183091305530
|
3373289794078183091305530690849441013035647114637619827993287593058352204069185843680015328394847425704618349045747344769301511954594793973572364222252685
|
4289734274049561486313584314492921969471901633074151323132960948988221941133695699793985089830932498811349607506086211246929971346730546418643253955811307
|
[
[
6.49427564,
0,
0
],
[
0.00003232,
6.25359937,
0
],
[
0,
0,
11.09757722
]
] |
[
[
2.35388175,
3.70587714,
4.11712209
],
[
4.14042621,
2.5477221,
6.9804555
],
[
5.60090639,
2.54772425,
1.43162238
],
[
0.89340163,
3.7058753,
9.66595541
],
[
2.35386566,
0.57907758,
1.43166689
],
[
4.14044237,
5.67452185,
9.66591089
],
[
0.89338547,
0.5790753,
6.98041105
],
[
5.60092249,
5.67452419,
4.11716661
],
[
2.05549065,
2.20199857,
5.66300885
],
[
4.43881738,
4.05160067,
5.43456874
],
[
1.19170799,
2.20202386,
0.11425578
],
[
5.3026001,
4.05157544,
10.98332156
],
[
4.43880122,
0.92480092,
0.1142198
],
[
2.05550681,
5.32879831,
10.98335754
],
[
5.30258394,
0.9247757,
5.6630449
],
[
1.19172397,
5.3288236,
5.43453276
],
[
0.23597182,
3.80379365,
2.99773254
],
[
6.25833621,
2.44980565,
8.09984506
],
[
3.4831154,
2.44974744,
2.55109154
],
[
3.01119257,
3.80385186,
8.54648593
],
[
0.23595566,
0.67699391,
2.55105607
],
[
6.2583523,
5.5766054,
8.54652134
],
[
3.01117647,
0.67705211,
8.09988047
],
[
3.48313156,
5.57654713,
2.99769713
]
] |
[
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_3777"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6440775504318037512326729
|
6440775504318037512326729426739285064395420695993491547336094476061026870436043330490281045516769944705991862011554207354365924710081861559465563363868326
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.917167
|
[
[
1.81607947,
-25.46005306,
16.84067864
],
[
-1.81607947,
25.46005306,
-16.84067864
],
[
1.82263496,
25.46082259,
-16.83783124
],
[
-1.82263496,
-25.46082259,
16.83783124
],
[
1.81607947,
-25.46005306,
-16.84067864
],
[
-1.81607947,
25.46005306,
16.84067864
],
[
-1.82263496,
-25.46082259,
-16.83783124
],
[
1.82263496,
25.46082259,
16.83783124
],
[
38.26400993,
35.54134585,
-0.21976868
],
[
-38.26400993,
-35.54134585,
0.21976868
],
[
-38.24539952,
35.54671901,
-0.24329727
],
[
38.24539952,
-35.54671901,
0.24329727
],
[
-38.26400993,
-35.54134585,
-0.21976868
],
[
38.26400993,
35.54134585,
0.21976868
],
[
38.24539952,
-35.54671901,
-0.24329727
],
[
-38.24539952,
35.54671901,
0.24329727
],
[
13.4698886,
-7.76567514,
8.92086025
],
[
-13.4698886,
7.76567514,
-8.92086025
],
[
13.47300893,
7.77732406,
-8.93120792
],
[
-13.47300893,
-7.77732406,
8.93120792
],
[
13.4698886,
-7.76567514,
-8.92086025
],
[
-13.4698886,
7.76567514,
8.92086025
],
[
-13.47300893,
-7.77732406,
-8.93120792
],
[
13.47300893,
7.77732406,
8.93120792
]
] |
[] | null | null | null | null | null | null | 52.224228
| 33.576864
| null |
CO_8145132106029028356970952
|
8145132106029028356970952304565442966780038694308161328462650991626120745721701918571509043359059497383146071938559262893558888341538971989562262583850604
|
7768470872322005565701054385677694249228256518394973472118532074007910703542373680777254794652335711067493742381619927604111081431737845300731642253590488
|
[
[
6.62496321,
0,
0
],
[
0.00003631,
7.05096427,
0
],
[
0,
0,
11.8572274
]
] |
[
[
2.40125204,
4.1783949,
4.39894688
],
[
4.22374748,
2.87256943,
7.45828086
],
[
5.71361766,
2.87257186,
1.52961961
],
[
0.91138186,
4.17839275,
10.32760826
],
[
2.40123402,
0.6529129,
1.52966716
],
[
4.2237655,
6.39805164,
10.32756071
],
[
0.91136384,
0.65291028,
7.45823331
],
[
5.71363568,
6.39805426,
4.39899443
],
[
2.09685547,
2.48276445,
6.0506525
],
[
4.52814405,
4.56819996,
5.80657523
],
[
1.21569044,
2.48279285,
0.12207681
],
[
5.40930914,
4.56817156,
11.73515059
],
[
4.52812603,
1.04271775,
0.12203833
],
[
2.09687349,
6.00824658,
11.73518906
],
[
5.40929112,
1.04268935,
6.05069098
],
[
1.21570833,
6.00827505,
5.80653676
],
[
0.2407223,
4.28879618,
3.20293301
],
[
6.38427722,
2.76216816,
8.65429473
],
[
3.55320921,
2.76210244,
2.72571856
],
[
3.07179031,
4.2888619,
9.13150897
],
[
0.24070428,
0.76331398,
2.72568069
],
[
6.38429524,
6.28765036,
9.13154684
],
[
3.07177229,
0.76337969,
8.65433253
],
[
3.55322723,
6.28758464,
3.20289514
]
] |
[
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_4580"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6445300012315854774585785
|
6445300012315854774585785355180820636930983387560574704215213312919051419443008297914996606425631420808278642341160129121005332524136179181396677438996688
| 2025-04-16T20:28:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.940008
|
[
[
0.01872225,
-0.01872225,
0
],
[
-0.01872225,
0.01872225,
0
],
[
-0.01092129,
-0.01456625,
-47.39979033
],
[
0.01092129,
0.01456625,
47.39979033
],
[
-0.01456625,
-0.01092129,
-47.39979033
],
[
0.01456625,
0.01092129,
47.39979033
]
] |
[] | null | null | null | null | null | null | 47.399794
| 31.608688
| null |
CO_4788517248335167535571043
|
4788517248335167535571043788955815838216658989813998330094586965757526240306566586161487622827972015962256439188372401519469341609307920644187985173805503
|
4315121832199290152261126883494806414284202027314844768660646644067174791070731171001319663121587509074383949562632342934547001867173023671075346526765548
|
[
[
3.93664052,
0,
0
],
[
1.51408551,
3.63382493,
0
],
[
-2.72539956,
-1.81693683,
5.13173764
]
] |
[
[
1.13545771,
2.72550859,
1.28293414
],
[
1.58986887,
-0.90862046,
3.8488028
],
[
0.3785623,
0.90845147,
0.835918
],
[
2.3467641,
0.90843659,
4.29581899
],
[
-0.3785283,
-0.90842881,
3.40178671
],
[
3.10385464,
2.72531682,
1.72995033
]
] |
[
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_6645"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6444357553919313333751210
|
6444357553919313333751210830861602686093859568129737259828007406605507768914566650742678335405528547190232925725792878390240389418828314969747226383384585
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.066673
|
[
[
1.3279804,
-18.26830795,
95.14274372
],
[
-9.52428688,
-2.37969693,
-61.87780827
],
[
21.25964501,
-18.8731338,
-45.62364602
],
[
-60.8596812,
5.12191565,
47.99020366
],
[
-7.37562986,
6.06660218,
-18.97526602
],
[
17.77740339,
29.38165733,
25.43744094
],
[
-17.04810586,
-11.32588391,
-72.17156539
],
[
-7.80856954,
21.70680862,
105.17527915
],
[
12.77544669,
17.3447712,
-24.32883737
],
[
10.84944791,
11.48826187,
-13.4007227
],
[
9.86638652,
-9.94922288,
-4.85353655
],
[
20.92915946,
20.31030587,
15.11459294
],
[
-4.26718098,
-32.43283412,
-13.36643364
],
[
-42.59461249,
9.14593923,
10.38219086
],
[
-3.55634693,
-12.0828799,
15.05999357
],
[
15.09182681,
-12.64288016,
-6.59320917
],
[
-23.08048211,
1.40678022,
4.22677724
],
[
3.06305647,
10.78276587,
-27.04650598
],
[
15.36997996,
-6.63109422,
-8.79355504
],
[
10.71713309,
16.15133722,
-32.07299184
],
[
-15.75535877,
13.06024622,
-9.21156493
],
[
29.66084588,
-31.23037468,
29.90449309
],
[
23.18194983,
-6.15106905,
-10.11807933
]
] |
[] | null | null | null | null | null | null | 107.675432
| 42.135998
| null |
CO_7492833493770346278228266
|
7492833493770346278228266759026832091608460845668912258022996333007435369917529048785596140434882528889703666907306601231271529352750703389830963449811114
|
3820051733508824188104564422788247289198220423577669242106775131862921041634970597463596610900439873757946666653150498487543805846667020024047674150770716
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.80074002,
3.22124199,
3.38482698
],
[
3.380528,
2.28465002,
5.85717902
],
[
4.34368499,
2.01966599,
1.50478801
],
[
1.00608401,
3.27549298,
7.76318599
],
[
1.994158,
0.308,
1.34071702
],
[
3.17171899,
5.30851202,
7.85487802
],
[
0.72798099,
0.52505099,
5.937436
],
[
4.488235,
4.85933398,
3.27489999
],
[
1.653978,
1.85921998,
4.85902701
],
[
3.48283997,
3.52254002,
4.50578199
],
[
0.22237399,
2.64728899,
0.09379201
],
[
3.35988199,
0.94754701,
0.14637598
],
[
1.78506901,
4.79033599,
9.04770598
],
[
4.40872701,
0.73597898,
4.77306502
],
[
1.01274101,
4.695945,
4.38032898
],
[
0.07337799,
3.32384899,
2.545977
],
[
5.03708102,
2.08902298,
6.78964099
],
[
2.66231699,
1.78177901,
2.45220399
],
[
2.62189298,
3.74120299,
6.945444
],
[
0.20658402,
0.56951802,
2.13646398
],
[
5.07478601,
4.75816799,
7.320234
],
[
2.18164699,
1.23840198,
7.04769702
],
[
2.76834501,
4.49415702,
2.302518
]
] |
[
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_2671"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6440521740348970719813348
|
6440521740348970719813348228782728473331232116290681972423105525330442997334730730934798952243027222336206785595597103128545133602182555838216717604655794
| 2025-04-16T18:11:21
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.135314
|
[
[
2.47970939,
17.760962,
22.53296317
],
[
-2.47970939,
-17.760962,
-22.53296317
],
[
2.44978612,
-17.76329184,
-22.53025564
],
[
-2.44978612,
17.76329184,
22.53025564
],
[
2.47970939,
17.760962,
-22.53296317
],
[
-2.47970939,
-17.760962,
22.53296317
],
[
-2.44978612,
17.76329184,
-22.53025564
],
[
2.44978612,
-17.76329184,
22.53025564
],
[
57.47364598,
0.57802998,
3.4579364
],
[
-57.47364598,
-0.57802998,
-3.4579364
],
[
-57.43211569,
0.55279414,
3.47199898
],
[
57.43211569,
-0.55279414,
-3.47199898
],
[
-57.47364598,
-0.57802998,
3.4579364
],
[
57.47364598,
0.57802998,
-3.4579364
],
[
57.43211569,
-0.55279414,
3.47199898
],
[
-57.43211569,
0.55279414,
-3.47199898
],
[
-22.60655065,
10.20470786,
26.22112777
],
[
22.60655065,
-10.20470786,
-26.22112777
],
[
-22.58547081,
-10.18925316,
-26.24689532
],
[
22.58547081,
10.18925316,
26.24689532
],
[
-22.60655065,
10.20470786,
-26.22112777
],
[
22.60655065,
-10.20470786,
26.22112777
],
[
22.58547081,
10.18925316,
-26.24689532
],
[
-22.58547081,
-10.18925316,
26.24689532
]
] |
[] | null | null | null | null | null | null | 57.580478
| 40.816893
| null |
CO_1004330054793286197099528
|
10043300547932861970995281848928846222628954229935568147241431699031069968625905012330997334934204113583258859605506798275133656409545689909755999651051119
|
13019320396112031787071039603571974106446407785988719885593258583511889341006004630724419044309976553980826822091530912409013904560204685325859199182937359
|
[
[
7.03125967,
0,
0
],
[
0.00002474,
4.02951591,
0
],
[
0,
0,
10.63770819
]
] |
[
[
2.5485082,
2.38788752,
3.94651401
],
[
4.48277638,
1.64162872,
6.69119462
],
[
6.06401753,
1.64163014,
1.37229784
],
[
0.96726704,
2.38788621,
9.26541091
],
[
2.54849594,
0.37312962,
1.37234047
],
[
4.48278864,
3.65638673,
9.26536827
],
[
0.96725478,
0.37312803,
6.69115199
],
[
6.06402979,
3.65638826,
3.94655665
],
[
2.22544686,
1.41886112,
5.42834124
],
[
4.80583771,
2.61065507,
5.20936739
],
[
1.29024162,
1.41887735,
0.10952115
],
[
5.74104301,
2.61063889,
10.52818715
],
[
4.80582545,
0.59589711,
0.10948665
],
[
2.22545912,
3.43361913,
10.52822166
],
[
5.74103075,
0.59588088,
5.42837575
],
[
1.29025372,
3.43363536,
5.20933283
],
[
0.25547696,
2.45098003,
2.87351047
],
[
6.77580761,
1.57853621,
7.76419817
],
[
3.77111547,
1.57849854,
2.44537764
],
[
3.2601691,
2.4510177,
8.19233078
],
[
0.2554647,
0.43622202,
2.44534368
],
[
6.77581987,
3.59329422,
8.19236473
],
[
3.26015684,
0.4362597,
7.76423206
],
[
3.77112774,
3.59325655,
2.87347651
]
] |
[
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_4338"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6444473754580602496496280
|
6444473754580602496496280570200414547613788085382424416892530354080009171959372340426489513037322835096446061583082069855543410915328385152393307333893029
| 2025-04-16T19:49:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.592759
|
[
[
0.00184003,
-0.00184003,
0
],
[
-0.00184003,
0.00184003,
0
],
[
-0.01641336,
-0.02433324,
-47.5325457
],
[
0.01641336,
0.02433324,
47.5325457
],
[
-0.02433324,
-0.01641336,
-47.5325457
],
[
0.02433324,
0.01641336,
47.5325457
]
] |
[] | null | null | null | null | null | null | 47.532555
| 31.689237
| null |
CO_9235754511558610157827077
|
9235754511558610157827077174802021287265483697994016874187195719385322617181050291520018353304450771122332263030939034711881577791118227443820709629423707
|
10664451840310041665819503560094438435837989691335669712317696237065271179963364855753068083199522413598585306956230123011098076439403686898369267851394681
|
[
[
4.11117138,
0,
0
],
[
1.58121245,
3.79493047,
0
],
[
-2.84623008,
-1.89749068,
5.3592531
]
] |
[
[
1.1857982,
2.84634395,
1.33981299
],
[
1.66035566,
-0.94890413,
4.01943937
],
[
0.39534585,
0.94872765,
0.87297841
],
[
2.45080783,
0.9487121,
4.48627402
],
[
-0.39531034,
-0.94870397,
3.55260484
],
[
3.24146396,
2.84614368,
1.80664764
]
] |
[
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_6641"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6440175297906926169444034
|
6440175297906926169444034155511786591024355242037939832513034008761505157439304971050243923024330229079087971957406930350166316726721712386624436577015500
| 2025-04-16T16:24:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,069.534567
|
[
[
47.02780959,
-4.26703404,
-54.03865748
],
[
127.10676076,
-65.59050909,
131.11944318
],
[
-4.81419624,
47.24215613,
-36.76937666
],
[
17.51548183,
-30.73333449,
-11.91494701
],
[
40.46467063,
133.72283376,
-6.20812398
],
[
116.2186022,
9.08125123,
13.63190247
],
[
-25.37944123,
3.54480277,
25.6370672
],
[
-2.80841096,
-27.44045528,
32.86060364
],
[
-12.25507355,
24.38798431,
-90.62041354
],
[
-2.51676205,
47.58785175,
-12.70514063
],
[
-81.45365325,
79.97137558,
85.76411367
],
[
51.04846766,
-5.57522197,
42.02299841
],
[
67.7682989,
-33.35881936,
-4.43110509
],
[
-87.90313678,
-76.08294798,
-57.79489653
],
[
-70.00000944,
-5.22735732,
-70.25347941
],
[
-12.26371399,
-25.9686793,
44.13287486
],
[
14.82055813,
1.89272442,
17.33238784
],
[
-47.95927983,
-63.95459186,
91.23596475
],
[
-20.30923537,
-46.07239062,
-35.15931813
],
[
-74.6463634,
-10.00309462,
-54.30876478
],
[
30.09855735,
49.21888536,
-96.48939766
],
[
-69.75992338,
-2.37541522,
46.95627195
]
] |
[] | null | null | null | null | null | null | 194.037501
| 86.595581
| null |
CO_5692677439426662743155701
|
5692677439426662743155701772360464225002654659700740824918476014736757195310013717155313192782669622779809568446570024127428645634715345540113481165968387
|
872872789681232442631847923731551046170438838183100039647484028283798993012622425778368026265967721576065563037753901768317715155720836742696936747148965
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.23361501,
6.96069198,
2.41862399
],
[
4.38833501,
2.51645198,
2.09626699
],
[
1.58818502,
7.08201602,
2.539748
],
[
1.64815001,
2.23951299,
1.81467198
],
[
2.94625398,
4.49599797,
0.05925102
],
[
2.93778799,
0.15488002,
4.497161
],
[
5.78950302,
4.78810001,
4.546839
],
[
5.83248603,
8.923843,
0.16997401
],
[
4.61831899,
5.23366,
1.47094501
],
[
4.745846,
0.749318,
1.07895098
],
[
1.49590799,
0.72511502,
0.70052098
],
[
4.37678402,
8.539933,
3.58990401
],
[
4.24043299,
3.95386599,
3.58463299
],
[
1.64491298,
8.66309398,
3.663164
],
[
1.42446901,
3.72299903,
4.55297999
],
[
2.91365798,
6.10902099,
3.39091802
],
[
2.88601498,
1.58640899,
3.09576401
],
[
0.24016699,
6.16723202,
3.274718
],
[
3.08268598,
8.14611998,
1.56371899
],
[
3.21893901,
3.02561199,
1.07534098
],
[
5.86849802,
7.66401199,
1.64963202
],
[
0.20018701,
3.19818701,
1.69592498
]
] |
[
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_506"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6440727102067170259514321
|
6440727102067170259514321983815344890508216609598119589903106917248036737321834451759589613354597289966951204706236726239584408208896983776099302013770856
| 2025-04-16T20:05:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,942.909724
|
[
[
16.37954361,
-72.28629131,
26.15848988
],
[
-16.37954361,
72.28629131,
-26.15848988
],
[
-43.47952948,
-19.8215072,
12.93083513
],
[
43.47952948,
19.8215072,
-12.93083513
],
[
16.37954361,
-72.28629131,
-26.15848988
],
[
-16.37954361,
72.28629131,
26.15848988
],
[
43.47952948,
19.8215072,
12.93083513
],
[
-43.47952948,
-19.8215072,
-12.93083513
],
[
41.63497493,
54.04304423,
-24.24754009
],
[
-41.63497493,
-54.04304423,
24.24754009
],
[
-1.9247046,
-16.03036356,
31.38603605
],
[
1.9247046,
16.03036356,
-31.38603605
],
[
-41.63497493,
-54.04304423,
-24.24754009
],
[
41.63497493,
54.04304423,
24.24754009
],
[
1.9247046,
16.03036356,
31.38603605
],
[
-1.9247046,
-16.03036356,
-31.38603605
],
[
12.76778559,
47.78809381,
45.1630914
],
[
-12.76778559,
-47.78809381,
-45.1630914
],
[
30.26579771,
35.51890843,
13.45627366
],
[
-30.26579771,
-35.51890843,
-13.45627366
],
[
12.76778559,
47.78809381,
-45.1630914
],
[
-12.76778559,
-47.78809381,
45.1630914
],
[
-30.26579771,
-35.51890843,
13.45627366
],
[
30.26579771,
35.51890843,
-13.45627366
]
] |
[] | null | null | null | null | null | null | 78.599389
| 58.557846
| null |
CO_1090335432992452585927441
|
10903354329924525859274416377648141785409318202829993605262477599769676800635745623607420100457895850032715486970743596878142377951531861569362959642364854
|
315718198500931273035236912233639122885823486255781056681069426683976887821475992093976374223661403622771370223187376921160376779846601452561246050734586
|
[
[
5.75358214,
0,
0
],
[
2.07958463,
5.75961926,
0
],
[
0,
0,
10.46394602
]
] |
[
[
3.31775681,
3.41314495,
3.88204936
],
[
4.51541017,
2.34647416,
6.58189678
],
[
5.80931857,
2.34647611,
1.34988193
],
[
2.02384845,
3.41314316,
9.11406432
],
[
2.27796464,
0.53333547,
1.34992388
],
[
5.55520237,
5.22628375,
9.11402237
],
[
0.98405616,
0.53333335,
6.58185483
],
[
6.84911085,
5.22628592,
3.88209131
],
[
2.55330223,
2.02805979,
5.33967156
],
[
5.27986476,
3.73155932,
5.12427458
],
[
1.78804517,
2.02808302,
0.10773222
],
[
6.04512188,
3.73153613,
10.35621363
],
[
4.24007256,
0.85174973,
0.10769826
],
[
3.59309442,
4.90786938,
10.35624759
],
[
5.00532968,
0.85172648,
5.33970552
],
[
2.82783725,
4.90789263,
5.12424062
],
[
1.47396217,
3.50332684,
2.82657288
],
[
6.35920482,
2.25629227,
7.63737326
],
[
3.90048753,
2.25623862,
2.40543345
],
[
3.93267945,
3.50338049,
8.05851251
],
[
0.43416997,
0.62351724,
2.40540002
],
[
7.39899701,
5.13610186,
8.05854595
],
[
2.89288726,
0.6235709,
7.63740658
],
[
4.94027973,
5.13604821,
2.8265395
]
] |
[
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_3598"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6448068662745499388687912
|
6448068662745499388687912225685084353474665886185902214846887605708002410604712489361545406832516792733779619685614721519569719777368212598066307965726830
| 2025-04-16T20:24:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.991774
|
[
[
-20.33574471,
4.0860669,
-43.29109036
],
[
0.33339608,
-4.65642898,
34.98645971
],
[
13.18774054,
9.18438402,
50.2474929
],
[
7.00253645,
-7.96200611,
11.55448213
],
[
-14.09741038,
-3.09543557,
-10.75889441
],
[
5.10157052,
-0.82469248,
33.37794026
],
[
14.59693442,
-20.66446015,
-21.23443719
],
[
34.36277175,
15.23201932,
-56.67458118
],
[
12.47857836,
15.93410818,
-4.19732963
],
[
-24.86265048,
-15.8641937,
15.01356577
],
[
-5.34715572,
30.31935462,
-5.22554532
],
[
3.42076483,
11.44975395,
23.13678846
],
[
5.05791338,
4.59312604,
-38.36439327
],
[
7.91897865,
-26.86356601,
-8.96332797
],
[
-10.50603287,
12.65508175,
-10.23065038
],
[
-18.57008059,
-14.04708564,
-12.75552115
],
[
-4.98671153,
-3.11924417,
-9.28484437
],
[
17.12385502,
-2.09303614,
0.66158689
],
[
42.85102102,
2.5628399,
3.55530446
],
[
-42.92674242,
-3.88074556,
15.23700771
],
[
-23.32655712,
-1.60468537,
25.00762131
],
[
1.52301719,
-1.34117547,
8.2023651
]
] |
[] | null | null | null | null | null | null | 68.006049
| 31.345785
| null |
CO_9999433390250671888055654
|
9999433390250671888055654940905212721212006129027274692991662550213320754158441435974410201021528590944294993170686280681040637989191028803815213590998099
|
12411300874595650252808524538568563473183596172820465303299289149443659477060282525071047924834322202959468685182005813775681628771960599832586830434599507
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.70351001,
6.64805998,
1.37299599
],
[
3.86035,
2.92060798,
1.18431303
],
[
0.03575899,
6.56886898,
0.97239198
],
[
0.08893501,
2.79336102,
1.07115498
],
[
5.7975952,
2.84752421,
3.53138082
],
[
5.91945022,
-0.92653078,
3.5167388
],
[
1.89657322,
2.91844725,
3.7003078
],
[
1.37909121,
-0.9686688,
3.9879078
],
[
3.55845998,
4.76043102,
0.85796502
],
[
4.01982597,
0.974896,
0.89836802
],
[
0.23120299,
4.66640702,
0.710744
],
[
-0.08455797,
0.88868302,
0.60960298
],
[
5.71801324,
4.73772821,
3.9920628
],
[
5.69797224,
0.95982625,
3.91505179
],
[
1.81582723,
4.7925452,
4.23172479
],
[
2.01627322,
0.97827723,
4.13916079
],
[
3.8511902,
2.97616323,
3.26349082
],
[
0.0566652,
2.86842121,
3.1720918
],
[
5.54972799,
6.45585598,
1.69280098
],
[
5.877439,
2.978729,
1.52407001
],
[
1.84704699,
6.70978697,
1.89014203
],
[
1.956255,
2.70768902,
1.61085201
]
] |
[
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_5638"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6448874673505445923927379
|
6448874673505445923927379096432091883946529817902447307303111201167356113476053269185175353019709329268634513308563585922974171936581902761678865440497985
| 2025-04-16T20:18:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.560124
|
[
[
0.01799462,
-0.01799462,
0
],
[
-0.01799462,
0.01799462,
0
],
[
0.01047339,
0.00868941,
-82.69561383
],
[
-0.01047339,
-0.00868941,
82.69561383
],
[
0.00868941,
0.01047339,
-82.69561383
],
[
-0.00868941,
-0.01047339,
82.69561383
]
] |
[] | null | null | null | null | null | null | 82.695615
| 55.138893
| null |
CO_5963935256232509516110014
|
5963935256232509516110014993843085659048028008001656225295691464994127213059252236099727371843865840292627985502087431279408571675280164834802801494581323
|
12408628344537674032315748940474028149573228483780999166647098901276509449797785381786227072189293904948877379407501459418691514994366122795614003013792824
|
[
[
3.68498179,
0,
0
],
[
1.73410269,
3.25145793,
0
],
[
-2.70957686,
-1.62574974,
4.86660612
]
] |
[
[
1.30049007,
2.43871866,
1.21665121
],
[
1.40901741,
-0.8130106,
3.64995431
],
[
0.43356386,
0.81286034,
0.79273027
],
[
2.27594347,
0.81284772,
4.0738753
],
[
-0.43352884,
-0.81283929,
3.22603333
],
[
3.14303609,
2.43854726,
1.64057219
]
] |
[
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_6737"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6435172043737909223727660
|
6435172043737909223727660295024262009756234817878375468915259718231481194988565803716842159865551440205792907478336159644779186388770614565961664936067697
| 2025-04-16T18:25:21
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.171772
|
[
[
-33.82211634,
15.44842277,
6.51494106
],
[
-7.0635373,
0.92314491,
-6.67595464
],
[
30.06625526,
9.18178152,
-54.29019654
],
[
-46.90405847,
2.09058058,
28.3969238
],
[
40.69040731,
4.45282168,
-30.32836567
],
[
-41.813717,
-25.59077247,
43.97426785
],
[
3.72269856,
-15.86766397,
47.95369687
],
[
21.4782455,
26.71747569,
-3.79161929
],
[
1.15871823,
10.86087996,
5.7311492
],
[
-12.64481135,
8.92862611,
-8.99356608
],
[
2.69032688,
-10.24037519,
64.86535341
],
[
-4.9638477,
11.48592495,
19.11249903
],
[
13.44943136,
54.60788594,
-12.28579439
],
[
6.96882099,
-20.66944147,
-64.58744516
],
[
16.41059316,
3.58189733,
-35.41709785
],
[
-25.07760573,
9.80297175,
-33.9301469
],
[
-61.81083941,
-11.91197362,
-44.63577801
],
[
-17.81922049,
-32.14212944,
-3.55028096
],
[
47.48171048,
-4.1111977,
-11.24184399
],
[
18.37656219,
2.45804885,
-8.46955506
],
[
67.63408119,
-11.15180832,
45.57250984
],
[
-45.83087732,
-17.34291021,
-6.98107156
],
[
27.62278681,
-11.51217523,
63.05738239
]
] |
[] | null | null | null | null | null | null | 82.313944
| 46.920068
| null |
CO_1067805458611082284422886
|
10678054586110822844228865508840578806531118017036068950878146078602366109255514428238913901810193799625858676106871226993137414535475946051148559300489793
|
1185745789769862346299550674162316692730051959286248089626101834316491912734117690070352155590973126677262314449592063239157618516031781447839397610707544
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.87210302,
6.504438,
1.26087598
],
[
3.86075598,
2.80007199,
1.15420099
],
[
-0.00608702,
6.624548,
1.396474
],
[
0.070683,
2.84544301,
1.01384101
],
[
5.47917724,
2.94060723,
3.67842484
],
[
5.73977221,
-0.97712579,
3.61960583
],
[
1.87068021,
2.92011823,
3.51634584
],
[
1.93090323,
-1.01252579,
3.7387928
],
[
3.63345498,
4.71461999,
0.69096198
],
[
4.07399499,
0.83470102,
0.85957801
],
[
0.13859999,
4.83505898,
0.65713601
],
[
-0.028178,
0.84756902,
0.74497901
],
[
5.76632622,
4.6912022,
4.04503582
],
[
5.62351822,
1.02330021,
4.10145781
],
[
1.48687822,
4.7053642,
4.14502079
],
[
2.04081625,
0.91188025,
4.12897884
],
[
3.75379021,
3.10111421,
3.38587179
],
[
3.8980362,
-0.78648376,
3.28221279
],
[
-0.06017576,
-0.74069479,
3.3065288
],
[
5.72184199,
6.36514098,
1.66612801
],
[
5.59435102,
3.06895198,
1.45584599
],
[
2.03164302,
6.73747602,
1.82639897
],
[
1.82682602,
2.85624998,
1.30255102
]
] |
[
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_6294"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6432985534180681018698268
|
6432985534180681018698268831815269838270283165121387196223846878867963109146540533919311371679720007207411683311896250245996804885147955262241335332512591
| 2025-04-16T16:04:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.579318
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-12.11127798,
-12.11127798
],
[
0,
12.11127798,
12.11127798
],
[
0,
12.10923522,
-12.10923522
],
[
0,
-12.10923522,
12.10923522
]
] |
[] | null | null | null | null | null | null | 17.127934
| 11.417659
| null |
CO_8695994834984552649884863
|
869599483498455264988486314026145882562515256173903047577971344520204012327311729998527843846229768221133689334442507029948831557168770209908997278202783
|
8590450220995669216355498560034133443398932008136260955546067517296574089632641192953624362348273033411011181066089131894734270603389796064428276751148125
|
[
[
3.11515331,
0,
0
],
[
0,
4.88097821,
0
],
[
0,
-0.00006334,
4.88097821
]
] |
[
[
1.5575766,
2.44045738,
2.44048905
],
[
0,
0,
0
],
[
1.5575766,
0.9512184,
0.95123075
],
[
1.5575766,
3.92969635,
3.92974735
],
[
0,
1.48921329,
3.39172079
],
[
0,
3.39170146,
1.48925731
]
] |
[
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_1900"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6432384906839747600277626
|
6432384906839747600277626791562454037693029049308726924915453606041786003783623646762915021506958657939584838273894807446885578905114309370305367413743732
| 2025-04-16T17:23:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.709217
|
[
[
0.04094252,
-0.04431483,
0.02490005
],
[
-0.04094252,
0.04431483,
-0.02490005
],
[
0.01774971,
0.08281568,
49.29312346
],
[
-0.01774971,
-0.08281568,
-49.29312346
],
[
0.08269676,
0.01802265,
49.35423643
],
[
-0.08269676,
-0.01802265,
-49.35423643
]
] |
[] | null | null | null | null | null | null | 49.354309
| 32.904258
| null |
CO_6899076600033686678622919
|
6899076600033686678622919687063520702875308028669823748339428935738814500942566673824015722310047138972140110157541195838865938738095325303428203760750801
|
9478764594268818528721382402055405125458084424306182333853517987286925831850560025697980956917102196694755081920022298330760126811062373463062042655992939
|
[
[
3.48422755,
0,
0
],
[
0.34754579,
3.46685066,
0
],
[
-1.91591757,
-1.73345329,
4.45223232
]
] |
[
[
0.26052583,
2.60026988,
1.11305786
],
[
1.65532963,
-0.86687278,
3.33917393
],
[
0.08692318,
0.86670718,
0.72523219
],
[
1.82893218,
0.86668982,
3.7269997
],
[
-0.08690389,
-0.86668974,
2.95134825
],
[
2.0027592,
2.60008669,
1.50088363
]
] |
[
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_6407"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6432068407439895133195965
|
6432068407439895133195965376311489418711652330997164717703262101650650157293529632021237923009953849023879895562481337421427780257285941159889715796991126
| 2025-04-16T17:55:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.183485
|
[
[
4.40125175,
-16.96463249,
12.41463895
],
[
-4.40125175,
16.96463249,
-12.41463895
],
[
-4.63259235,
2.53409189,
-4.04969997
],
[
4.63259235,
-2.53409189,
4.04969997
],
[
4.40125175,
-16.96463249,
-12.41463895
],
[
-4.40125175,
16.96463249,
12.41463895
],
[
4.63259235,
-2.53409189,
-4.04969997
],
[
-4.63259235,
2.53409189,
4.04969997
],
[
19.22995344,
19.87571473,
-3.24084016
],
[
-19.22995344,
-19.87571473,
3.24084016
],
[
-14.07062131,
10.03210849,
5.25679106
],
[
14.07062131,
-10.03210849,
-5.25679106
],
[
-19.22995344,
-19.87571473,
-3.24084016
],
[
19.22995344,
19.87571473,
3.24084016
],
[
14.07062131,
-10.03210849,
5.25679106
],
[
-14.07062131,
10.03210849,
-5.25679106
],
[
3.51357117,
0.85528053,
5.8220804
],
[
-3.51357117,
-0.85528053,
-5.8220804
],
[
8.90122859,
7.0351814,
-2.85839991
],
[
-8.90122859,
-7.0351814,
2.85839991
],
[
3.51357117,
0.85528053,
-5.8220804
],
[
-3.51357117,
-0.85528053,
5.8220804
],
[
-8.90122859,
-7.0351814,
-2.85839991
],
[
8.90122859,
7.0351814,
2.85839991
]
] |
[] | null | null | null | null | null | null | 27.844895
| 15.432295
| null |
CO_2662555283719424790696407
|
2662555283719424790696407105690973443660095069011157478006944693072821238058933455397775007576147073495912065486434989302055263142073297452927357819002402
|
9328535380468198378224808847740196176338828952275495836661282159004113973516167506767379959006554559913337606499739114674489285075864654245579393703366640
|
[
[
5.41035221,
0,
0
],
[
0.28776237,
5.75105603,
0
],
[
0,
0,
9.68636869
]
] |
[
[
2.13152009,
3.40807034,
3.5935737
],
[
3.56659426,
2.34298548,
6.09279511
],
[
4.78331393,
2.34298744,
1.249572
],
[
0.91480048,
3.40806859,
8.43679692
],
[
1.98763902,
0.53254254,
1.24961082
],
[
3.71047533,
5.21851344,
8.4367581
],
[
0.77091941,
0.53254041,
6.09275623
],
[
4.927195,
5.21851557,
3.59361257
],
[
1.81373657,
2.02504451,
4.9428798
],
[
3.88437778,
3.72601131,
4.743489
],
[
1.09412425,
2.02506772,
0.09972659
],
[
4.60399016,
3.72598815,
9.58664194
],
[
3.74049671,
0.85048335,
0.09969518
],
[
1.95761764,
4.90057247,
9.58667335
],
[
4.46010909,
0.85046019,
4.94291127
],
[
1.23800521,
4.90059574,
4.74345753
],
[
0.37160398,
3.49811816,
2.61652988
],
[
5.32651042,
2.25293765,
7.06983897
],
[
3.01448365,
2.25288407,
2.22668532
],
[
2.68363075,
3.49817175,
7.45968331
],
[
0.22772291,
0.6225902,
2.22665441
],
[
5.47039149,
5.12846562,
7.45971423
],
[
2.53974968,
0.62264378,
7.06986983
],
[
3.15836472,
5.12841203,
2.61649891
]
] |
[
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_3693"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6436163715325544159038128
|
643616371532554415903812893859551717787807411989881224909739117485370689907855119093271011858166145339965604407182590129817398035619544993058855295564538
| 2025-04-16T18:11:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.895483
|
[
[
-0.05510306,
-0.07637202,
123.52294639
],
[
0.05510306,
0.07637202,
-123.52294639
],
[
0.01512599,
0.05530605,
-24.78551572
],
[
-0.01512599,
-0.05530605,
24.78551572
],
[
-0.04656059,
-0.00533125,
-24.99010262
],
[
0.04656059,
0.00533125,
24.99010262
]
] |
[] | null | null | null | null | null | null | 123.522982
| 57.766237
| null |
CO_8968452008087967696842583
|
8968452008087967696842583586928060652608128930227021858011943060954157699223139574011206602043784352163246645077263564590465616476356279989180858563294063
|
5972759922641665422991556374499103401145600071257289946817030448986670668075241657415050818888229218785320051256101487336910551893360898188044306945330281
|
[
[
4.2671324,
0,
0
],
[
-0.00000795,
3.49128995,
0
],
[
-2.13359467,
-1.74568487,
5.00074343
]
] |
[
[
-0.0001852,
2.61859758,
1.25018599
],
[
2.13371498,
-0.87299272,
3.7505576
],
[
0.00004402,
0.87281514,
0.8145803
],
[
2.13348565,
0.87278962,
4.18616334
],
[
-0.00002064,
-0.8728072,
3.31495191
],
[
2.13355021,
2.61841195,
1.68579168
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7006"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6436964005620714641481411
|
6436964005620714641481411968664038247829509312884526612399457300459204258659305739514650039461071030424762433555789910669469841204493810498097215089041007
| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,910.832911
|
[
[
-8.00162643,
-52.65424448,
17.27361859
],
[
8.00162643,
52.65424448,
-17.27361859
],
[
3.25143273,
-18.43340732,
-3.45953861
],
[
-3.25143273,
18.43340732,
3.45953861
],
[
-8.00162643,
-52.65424448,
-17.27361859
],
[
8.00162643,
52.65424448,
17.27361859
],
[
-3.25143273,
18.43340732,
-3.45953861
],
[
3.25143273,
-18.43340732,
3.45953861
],
[
49.45089073,
55.40575452,
-18.04286516
],
[
-49.45089073,
-55.40575452,
18.04286516
],
[
-16.96127433,
-3.75507766,
31.25720565
],
[
16.96127433,
3.75507766,
-31.25720565
],
[
-49.45089073,
-55.40575452,
-18.04286516
],
[
49.45089073,
55.40575452,
18.04286516
],
[
16.96127433,
3.75507766,
31.25720565
],
[
-16.96127433,
-3.75507766,
-31.25720565
],
[
14.971322,
53.95167221,
54.66403854
],
[
-14.971322,
-53.95167221,
-54.66403854
],
[
16.93800451,
50.02749319,
30.07564427
],
[
-16.93800451,
-50.02749319,
-30.07564427
],
[
14.971322,
53.95167221,
-54.66403854
],
[
-14.971322,
-53.95167221,
54.66403854
],
[
-16.93800451,
-50.02749319,
30.07564427
],
[
16.93800451,
50.02749319,
-30.07564427
]
] |
[] | null | null | null | null | null | null | 78.250115
| 54.373312
| null |
CO_1238065254600827803830483
|
12380652546008278038304836012037835618005174198131584573407565016701186166500031006083898869338683937376442518070208923566715853009298538012042617831226414
|
6627352593324124762155341411692604898127337575999869985117782494715270966531811054021462548207731312522715245012548219061165433756221206322192539090652616
|
[
[
6.54207484,
0,
0
],
[
2.04289211,
6.65630692,
0
],
[
0,
0,
11.84585566
]
] |
[
[
3.58180341,
3.94452135,
4.39472796
],
[
5.00316343,
2.71178572,
7.45112776
],
[
6.47439375,
2.71178801,
1.52815257
],
[
2.1105732,
3.94451931,
10.31770328
],
[
2.56035751,
0.616368,
1.52820007
],
[
6.02460936,
6.03993927,
10.31765579
],
[
1.08912716,
0.61636552,
7.45108027
],
[
7.49583971,
6.03994175,
4.39477545
],
[
2.789945,
2.34379887,
6.04484947
],
[
5.79502185,
4.31250827,
5.80100625
],
[
1.91981295,
2.34382572,
0.12195975
],
[
6.66515397,
4.31248147,
11.72389565
],
[
4.77357592,
0.98435472,
0.12192131
],
[
3.81139093,
5.67195241,
11.72393408
],
[
5.64370804,
0.98432792,
6.0448879
],
[
2.94125875,
5.67197929,
5.80096782
],
[
1.4802915,
4.04874325,
3.19986114
],
[
7.10467535,
2.60756389,
8.64599458
],
[
4.30900937,
2.60750182,
2.72310439
],
[
4.27595748,
4.04880532,
9.12275114
],
[
0.4588455,
0.72058971,
2.72306655
],
[
8.12612128,
5.93571743,
9.12278897
],
[
3.25451155,
0.72065177,
8.64603235
],
[
5.3304553,
5.93565537,
3.19982331
]
] |
[
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_3579"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6436477099366095913001123
|
6436477099366095913001123305698784460601298046078942027208300728465938377975059214531074222320971285051215607004848256876539483318130622531718562369408761
| 2025-04-16T17:47:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,920.700002
|
[
[
156.67690619,
-147.69762664,
33.92440285
],
[
-156.67690619,
147.69762664,
-33.92440285
],
[
-328.84412926,
95.662928,
69.40700041
],
[
328.84412926,
-95.662928,
-69.40700041
],
[
156.66124849,
-147.68901396,
-33.89333915
],
[
-156.66124849,
147.68901396,
33.89333915
],
[
328.85121646,
-95.68500841,
69.37784667
],
[
-328.85121646,
95.68500841,
-69.37784667
],
[
-44.23872933,
2.33338832,
-41.85743726
],
[
44.23872933,
-2.33338832,
41.85743726
],
[
71.46434147,
13.08611173,
-79.28051604
],
[
-71.46434147,
-13.08611173,
79.28051604
],
[
44.23076047,
-2.34792655,
-41.86208279
],
[
-44.23076047,
2.34792655,
41.86208279
],
[
-71.47190433,
-13.0640384,
-79.27039939
],
[
71.47190433,
13.0640384,
79.27039939
],
[
7.67929151,
-127.59601414,
-106.20502712
],
[
-7.67929151,
127.59601414,
106.20502712
],
[
75.91621837,
-89.33383036,
-135.43389142
],
[
-75.91621837,
89.33383036,
135.43389142
],
[
7.66913268,
-127.63031028,
106.24505996
],
[
-7.66913268,
127.63031028,
-106.24505996
],
[
-75.93452782,
89.33634905,
-135.48152958
],
[
75.93452782,
-89.33634905,
135.48152958
]
] |
[] | null | null | null | null | null | null | 349.445316
| 180.2082
| null |
CO_5066754030629017537294389
|
5066754030629017537294389701822132179631197210803021900892369427929151776754398776011453113576088291378577074591358638412659968999653074154148655043984245
|
4839580131768469057673481303462621448958443099931721001489683797362481496219860711054343157765479445143192288286217116544795257223428507214688480374092797
|
[
[
4.93492106,
0,
0
],
[
2.47166731,
4.63432602,
0
],
[
0,
0,
9.13994631
]
] |
[
[
3.25337931,
2.74629731,
3.39085491
],
[
4.15320919,
1.88802883,
5.7490915
],
[
5.26301122,
1.88803048,
1.17908178
],
[
2.14357743,
2.74629587,
7.96086468
],
[
2.01754584,
0.42913446,
1.17911844
],
[
5.38904275,
4.20519186,
7.96082807
],
[
0.90774373,
0.42913267,
5.74905484
],
[
6.49884485,
4.20519359,
3.39089152
],
[
2.4322498,
1.63182501,
4.66404466
],
[
4.97433876,
3.00250116,
4.47590175
],
[
1.7758818,
1.63184366,
0.09410087
],
[
5.63070682,
3.00248255,
9.04584524
],
[
3.7385052,
0.68533813,
0.09407121
],
[
3.66808334,
3.94898799,
9.04587491
],
[
4.39487326,
0.68531951,
4.66407428
],
[
3.01171525,
3.94900667,
4.47587209
],
[
1.68270524,
2.81885976,
2.46892752
],
[
5.72388331,
1.81546641,
6.67101884
],
[
3.61500365,
1.81542313,
2.10107471
],
[
3.79158491,
2.81890304,
7.0388715
],
[
0.44687169,
0.50169673,
2.10104554
],
[
6.95971686,
4.1326294,
7.03890068
],
[
2.55575135,
0.50174001,
6.67104797
],
[
4.85083719,
4.13258612,
2.46889835
]
] |
[
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_3306"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6438557114081377861632709
|
6438557114081377861632709733405733088111386710086281749580512053396038439048271953728188707010598779418322411845162975131205677520048799781011579719644048
| 2025-04-16T17:05:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.245004
|
[
[
5.90894703,
22.68376214,
33.45021941
],
[
24.0316191,
-5.8291959,
-23.32573153
],
[
-19.74326031,
-23.04260386,
-58.17866633
],
[
20.08459042,
25.29335148,
43.11672062
],
[
-6.25183716,
-20.590446,
-83.11183266
],
[
9.00862921,
53.94113569,
61.00719875
],
[
13.66041266,
5.74769562,
-32.19568635
],
[
-29.7753269,
12.42938017,
43.50264528
],
[
-24.32048375,
2.19542061,
0.77422108
],
[
11.90372476,
-29.85358766,
-6.60308092
],
[
-32.55316396,
-12.05042407,
-6.06751186
],
[
10.43883327,
25.86038996,
-18.91737842
],
[
-6.28194221,
1.77613751,
-29.25899765
],
[
-38.00492869,
5.47514638,
23.32299597
],
[
43.5776249,
-37.65866625,
32.46494029
],
[
18.78893279,
-19.16149449,
19.25381102
],
[
-20.74434435,
-22.32713815,
-4.72499976
],
[
2.97411225,
7.14412817,
42.50172914
],
[
-15.51872202,
-56.8105758,
-55.85894193
],
[
22.52307728,
27.54119564,
-13.44379914
],
[
-10.0861133,
13.34417853,
0.58137398
],
[
20.37959749,
23.89220347,
31.71077782
]
] |
[] | null | null | null | null | null | null | 85.852366
| 45.752444
| null |
CO_4139893855662321391860330
|
4139893855662321391860330372746599910900201002795424524378002277919714030391134999470439168912989331245084995730964287890135137976069558471577247701692020
|
8600396170224174202664548272922780660431311685530196918477275665782921695069188902729889465115755337310333091282938552045695424307363538046532734119563737
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.82990202,
3.32737902,
3.19586302
],
[
3.47479299,
2.241481,
6.014756
],
[
4.50032802,
2.16895599,
1.29714002
],
[
0.71320599,
3.30040299,
8.09976701
],
[
1.84404899,
0.55027798,
1.34567399
],
[
3.23805401,
4.96262298,
8.01063499
],
[
0.59890201,
0.43206,
5.94975102
],
[
4.44045802,
4.90157201,
3.40330199
],
[
3.373025,
3.43702502,
4.526459
],
[
0.85372002,
2.04877,
0.21768299
],
[
4.45635498,
3.88737598,
9.07562299
],
[
3.41554699,
0.83599401,
0.18927898
],
[
1.63431398,
4.77752398,
9.16031501
],
[
4.53240198,
0.96694903,
4.61577698
],
[
0.85045902,
4.73792098,
4.34696901
],
[
0.06217801,
3.495391,
2.36983099
],
[
0.19611499,
2.31374201,
6.572523
],
[
2.70468499,
1.99906602,
2.167721
],
[
2.588901,
3.415159,
7.37969801
],
[
5.16542101,
0.54481899,
2.11526302
],
[
2.48103198,
0.62530097,
6.52218702
],
[
2.65571,
4.579173,
2.20022698
]
] |
[
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_2105"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6437296349899379057711991
|
6437296349899379057711991202169540695827455760729979671004388881220857759851306351054394283966031422886290787628957033117711046598213620121268292014569960
| 2025-04-16T17:18:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.111845
|
[
[
8.57494775,
3.71271471,
45.52579523
],
[
69.88589223,
5.06043207,
-62.37008401
],
[
20.44956776,
1.56965479,
-34.51783855
],
[
-45.59062337,
-15.02489986,
19.13951204
],
[
56.37115028,
34.04799288,
0.93728449
],
[
-11.17916392,
-1.0666115,
56.73717036
],
[
-71.80781229,
-19.52633904,
-61.30792892
],
[
-37.61166484,
41.04103527,
84.48912336
],
[
17.48306082,
23.94652991,
-63.67897862
],
[
-4.24363143,
25.52202644,
-22.01026728
],
[
13.84214934,
8.84704202,
9.4189712
],
[
-24.67337869,
3.24531806,
19.52323258
],
[
11.33166986,
-20.43664561,
-41.37309527
],
[
-4.59605045,
-20.93826847,
-7.17614346
],
[
32.3429873,
-3.2375239,
30.02716664
],
[
18.21242828,
-62.03980118,
-29.09876068
],
[
-28.40606084,
32.18690605,
63.50688973
],
[
25.87928011,
-34.11724967,
-42.82612805
],
[
-1.4180373,
-16.49976841,
-8.07135887
],
[
-44.53841703,
29.63512731,
14.34421302
],
[
34.11612312,
21.85757929,
-35.77100043
],
[
-23.92043365,
-33.3308202,
44.0425102
],
[
-10.50399011,
-4.45441682,
20.50972234
]
] |
[] | null | null | null | null | null | null | 101.180116
| 54.008646
| null |
CO_2174207919155492554765177
|
2174207919155492554765177487708908752645332603683872014095714398197259567988102696683553975958983797327055081057950447707165303343249050700948871951354265
|
10009094140674334763022468814784561343778982546383298522087360240139161723146084314448494566967339353790332148247499270670994849008918495149214310241973512
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.900883,
3.19101798,
3.48463902
],
[
3.36050801,
2.305457,
5.87226999
],
[
4.26694598,
2.02413399,
1.52822199
],
[
0.78477198,
3.42803801,
7.836615
],
[
1.96184798,
0.06822,
1.359479
],
[
3.18366702,
5.29360001,
7.88041802
],
[
0.88108102,
0.602782,
5.91584203
],
[
4.63310399,
4.86121299,
3.21031999
],
[
1.75310602,
1.82435402,
4.89466101
],
[
3.523062,
3.54742098,
4.51149302
],
[
4.91825401,
2.66117402,
9.16036898
],
[
3.54801302,
0.63645799,
0.25301002
],
[
1.48386,
4.77679302,
9.14158499
],
[
4.30371401,
0.85632801,
4.86581598
],
[
0.91631602,
4.72940901,
4.376274
],
[
0.23070101,
3.43554899,
2.44901998
],
[
0.07593302,
2.24012901,
6.45609898
],
[
2.53248103,
1.85663399,
2.38087899
],
[
2.49262599,
3.77533503,
7.01883199
],
[
0.32033798,
0.58050199,
2.00457502
],
[
4.84881299,
4.82228099,
7.362165
],
[
2.41673901,
1.213955,
7.063791
],
[
3.00913299,
4.32086502,
2.16238398
]
] |
[
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_2595"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6425976672989960682030733
|
6425976672989960682030733821251244611650100179259668024749355239660674781789213007973797504540696268540711092154569566228044771201971503543456378150633035
| 2025-04-16T18:54:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.162803
|
[
[
-16.86615231,
36.08346333,
-2.51238237
],
[
25.74405503,
44.03891394,
-3.79612495
],
[
45.55185667,
-12.43587281,
-74.71108649
],
[
27.82572225,
-68.80733792,
-2.35202649
],
[
-4.44458697,
-10.87062572,
-38.99156511
],
[
-25.93851113,
-25.83839364,
-1.04646229
],
[
-35.39943222,
8.8935675,
3.62032824
],
[
-21.25951221,
26.15822375,
-49.89442299
],
[
44.70457982,
-14.53349161,
23.88049849
],
[
8.9886966,
3.9533605,
61.78566643
],
[
-37.78451619,
21.72054221,
2.6667493
],
[
-7.86847921,
-4.27066513,
-41.3843314
],
[
-27.59945413,
-2.36667683,
120.25179085
],
[
-3.97759578,
13.95834441,
78.58665481
],
[
30.89606892,
11.55333463,
29.52464119
],
[
16.19862544,
26.2386187,
18.58519978
],
[
-23.44380854,
-74.13059389,
-56.96865082
],
[
-15.06685682,
5.1382033,
-47.1606349
],
[
22.01510873,
66.20503172,
-15.67641935
],
[
5.99994817,
7.84772101,
21.7649901
],
[
-15.66877214,
-3.09646389,
24.53172383
],
[
-12.49967942,
-17.69469275,
15.75158781
],
[
12.52478928,
-2.7640964,
7.47134645
],
[
-31.61857313,
-45.16228676,
-14.18196813
],
[
10.71821774,
-0.55569052,
-21.0896201
],
[
5.50280295,
-16.93997054,
15.56976024
],
[
13.11187928,
19.08845287,
-32.25357395
],
[
-5.15071265,
42.56388457,
12.87364033
],
[
2.54695117,
22.18322367,
4.3776252
],
[
-19.19831612,
-48.46511473,
34.11148466
],
[
-17.5372123,
17.87209874,
64.92962154
],
[
11.6228921,
36.56404825,
-7.31599311
],
[
-32.10542673,
-14.37228919,
17.94765905
],
[
-9.27464364,
-24.04293224,
31.98040238
],
[
-31.85355188,
-25.26915811,
15.42113709
],
[
-8.75296926,
2.67986737,
-19.73090471
],
[
28.24136039,
-16.92386493,
2.17568392
],
[
40.58859673,
1.84930511,
19.79108024
],
[
44.70863078,
-5.9141591,
-5.10619509
],
[
21.06660934,
-12.80749,
4.9307339
],
[
13.69031498,
12.57353249,
2.75564482
],
[
21.65814895,
27.07659714,
-59.04802331
],
[
0.49648752,
-22.73400987,
16.43424774
],
[
-4.62766001,
-18.86887984,
24.2106624
],
[
-31.22844376,
12.24984026,
-116.11696659
],
[
-15.23745534,
22.37459427,
-66.59322309
]
] |
[] | null | null | null | null | null | null | 123.401071
| 48.724997
| null |
CO_1123025450993337616778252
|
11230254509933376167782527903205988301192152489632000064454848977469222791185153630864341213185518806226124152100575292219638885466215707790894563028277954
|
6253786205301169623061670596217978699277540144541312871579187216217522290926635948912756249995451306950987229819504055954887049502842788833400181058019811
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.94478847,
4.64996442,
6.06949261
],
[
3.77467599,
6.69259898,
1.26097001
],
[
1.93050544,
0.99617347,
6.10077963
],
[
3.76138401,
2.92196802,
1.20840599
],
[
-1.89829554,
4.79181943,
6.11987362
],
[
0.05914,
6.68585599,
1.17741499
],
[
-1.85056253,
0.97136543,
6.06810463
],
[
-0.01711899,
2.80982499,
1.34604901
],
[
3.72518246,
0.99887043,
8.43349164
],
[
5.65675901,
2.83817497,
3.58532197
],
[
3.82657346,
-2.80944954,
8.51967662
],
[
5.67205203,
-0.91278101,
3.69726699
],
[
0.02864944,
0.87877243,
8.28200762
],
[
1.93472198,
2.77141202,
3.43736402
],
[
-0.02106856,
-2.91495357,
8.47877662
],
[
1.83013301,
-0.97032899,
3.75086598
],
[
1.99913344,
-0.79530657,
5.74089063
],
[
3.88184301,
0.94291999,
0.988308
],
[
-2.08611054,
2.73274143,
5.7487886
],
[
-0.036783,
4.73046699,
0.70431698
],
[
-1.76801855,
-0.91445454,
5.6097006
],
[
0.171452,
1.004641,
0.75739102
],
[
3.62026143,
2.88876543,
8.84502162
],
[
5.94995099,
4.83592498,
4.18736799
],
[
3.61526346,
-0.93865355,
9.0168106
],
[
5.74155702,
0.99500399,
3.979388
],
[
-0.05966955,
2.64656746,
9.09932161
],
[
1.94894399,
4.54667998,
4.11852801
],
[
-0.06333357,
-0.97447154,
8.94265562
],
[
1.96668497,
1.03835298,
3.92074198
],
[
1.96462346,
0.87556244,
7.91659961
],
[
3.80183802,
2.71087202,
3.26520398
],
[
1.88593845,
-2.82269056,
8.03578964
],
[
3.73122498,
-0.89035199,
3.21055103
],
[
-1.82227356,
1.14985343,
7.98589765
],
[
0.00136898,
2.82792301,
3.289327
],
[
-1.96900155,
-2.66252353,
8.08136361
],
[
-0.07058902,
-0.91989501,
3.109856
],
[
3.71583143,
4.75723945,
6.46404061
],
[
5.61139498,
6.60782801,
1.616126
],
[
3.82460746,
0.85033445,
6.44127662
],
[
5.641961,
2.715296,
1.77499798
],
[
-0.02246357,
4.79794244,
6.49218961
],
[
1.86156799,
6.64523301,
1.45698298
],
[
0.09869743,
0.84416445,
6.56389064
],
[
1.93531101,
2.81879597,
1.64498003
]
] |
[
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_7701"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6424680465068268836638565
|
642468046506826883663856573287035713173015265859900582818794173880275173100131933007780101804673836725721613599603074386322346184601205290991604013148133
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.782643
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.016462,
1.76555908
],
[
0,
-1.016462,
-1.76555908
],
[
0,
-1.02428392,
1.77135892
],
[
0,
1.02428392,
-1.77135892
]
] |
[] | null | null | null | null | null | null | 2.046184
| 1.361145
| null |
CO_6886403114602348619597896
|
6886403114602348619597896619517262833680355651600336489303603733527461191735770360426917003879645848018800482566412027990494024428785023569915065964170518
|
12317541080701147399256421709104139372192440111766604080871398330591351665395685526903942833134829489653181724205651552922861274407283321540034454640193408
|
[
[
3.46301185,
0,
0
],
[
0,
4.01053712,
0
],
[
0,
-0.00006328,
4.82688357
]
] |
[
[
1.73150598,
2.00523676,
2.41344178
],
[
0,
0,
0
],
[
1.73150598,
0.78158222,
0.9406885
],
[
1.73150598,
3.22889125,
3.88619502
],
[
0,
1.22362897,
3.35413135
],
[
0,
2.78684455,
1.47275222
]
] |
[
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_1754"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6424232692637450332223199
|
6424232692637450332223199931981493531771230478048912513234948755342900564017088496509219788092417464168387957886218891259794314624003649590514859884314934
| 2025-04-16T18:18:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.437682
|
[
[
16.68643743,
-39.0190467,
-40.87507548
],
[
-18.46100783,
32.75058638,
25.84153492
],
[
-19.98065979,
-34.13307527,
-37.08549895
],
[
20.77968269,
20.38317279,
14.45034722
],
[
-17.52751552,
-15.69828288,
-0.08902123
],
[
-46.03714317,
23.15911377,
25.94800518
],
[
25.74383815,
-9.72506065,
-16.18489158
],
[
30.38147494,
28.66004185,
21.77076899
],
[
-21.76098105,
34.3384317,
22.47367637
],
[
-2.27103697,
-7.21579861,
-20.81298534
],
[
-1.30459167,
-4.45093267,
12.07374967
],
[
-16.37376445,
-15.80138764,
3.60311731
],
[
4.90007619,
8.09376119,
-10.49203316
],
[
3.1220845,
1.26196313,
-37.7683197
],
[
45.36744021,
-22.01587146,
-9.60641683
],
[
2.65885745,
-10.78607504,
-15.65599693
],
[
-1.17398436,
14.24222747,
-2.94227901
],
[
9.49305529,
-33.15212684,
27.56121207
],
[
12.33985525,
4.71543578,
5.21023728
],
[
-40.11751267,
20.75565748,
-3.60829455
],
[
0.84467408,
9.58372771,
17.49694135
],
[
-5.30342158,
-7.93126432,
34.02191757
],
[
-3.3717906,
16.50756937,
-20.48628463
],
[
21.36593322,
-14.52277332,
5.15558212
]
] |
[] | null | null | null | null | null | null | 58.921091
| 33.544829
| null |
CO_2119977997139309094583679
|
2119977997139309094583679582015573625938051194112901789400078927346719422548625002707568964418581232177176647812993123598092384082876115306106976816673470
|
267866643681876765654998982607347670035460887519877820086955912605160758725265948476427858882631472383092454352406966913267107627083135461474906338959610
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45168499,
7.08778998,
2.43196899
],
[
4.47087698,
2.21922698,
2.25452602
],
[
1.46773697,
6.97010498,
2.448148
],
[
1.49345102,
2.373503,
2.22337801
],
[
2.97068498,
4.63834602,
4.61101899
],
[
2.99123701,
9.22005102,
0.01704602
],
[
5.86198702,
4.67385402,
0.089722
],
[
0.00295302,
0.01628998,
4.604217
],
[
4.48699498,
5.55604499,
0.835827
],
[
4.44937899,
0.86953501,
0.92881403
],
[
1.49406698,
5.63590901,
0.86488502
],
[
1.57427099,
1.01388001,
0.75910699
],
[
4.43778901,
8.35393201,
3.81754898
],
[
4.47157602,
3.628825,
3.898806
],
[
1.357795,
8.36113401,
3.82094698
],
[
1.48832499,
3.77045199,
3.74116198
],
[
2.98820202,
6.05464702,
3.18746001
],
[
2.93859202,
1.49296,
3.08395098
],
[
5.85315902,
6.04226199,
3.16835703
],
[
0.17902199,
1.24717002,
3.13083301
],
[
2.9433,
7.87769598,
1.348382
],
[
3.02691901,
3.22461598,
1.29897399
],
[
0.007972,
7.91497499,
1.54442
],
[
5.83750099,
3.30067298,
1.48468599
]
] |
[
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_91"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6422278804757835407330332
|
6422278804757835407330332367698210493650199273485882354618119592774319968763457884454675200824781471077638316840341013801621966947891375212852539756641284
| 2025-04-16T18:03:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.5701
|
[
[
-23.2690962,
-45.42090623,
44.81418456
],
[
3.30845283,
-35.34892571,
-7.86731076
],
[
11.87480205,
-13.01917798,
-3.48935004
],
[
-32.40852184,
-48.80814473,
-7.3758187
],
[
-1.55715932,
24.93036792,
-2.76703469
],
[
24.67705876,
21.21724014,
-20.09227927
],
[
-12.75365309,
23.2335897,
-49.89741052
],
[
48.55165918,
-17.91259337,
7.81045175
],
[
1.02007214,
-39.55743541,
36.10493529
],
[
9.16869829,
-12.77178757,
7.34039628
],
[
10.77024945,
16.67942723,
19.85932232
],
[
-8.51596163,
38.47024067,
15.70718917
],
[
-12.98930342,
-5.93457444,
31.15515724
],
[
-8.89458221,
62.05242264,
30.46033762
],
[
-21.17508045,
30.77731326,
56.47187649
],
[
-31.02093245,
-21.18100628,
-58.73740016
],
[
-21.47545388,
-22.88723637,
-0.72705857
],
[
-4.66434177,
9.9828752,
-12.15504015
],
[
-18.70651603,
-15.81364528,
-12.7421443
],
[
41.38929857,
-11.42416136,
7.49439939
],
[
22.79846004,
9.87881886,
21.06334887
],
[
23.87185099,
52.85729911,
-102.43075835
]
] |
[] | null | null | null | null | null | null | 117.710745
| 45.709449
| null |
CO_5233137419538281702688296
|
5233137419538281702688296735997441455606427182454786065891968079136413247196365850702942451345620959260467369544124273567863155122789019853873097429270225
|
742531567526368496720967419717460959348888113117584626142522423728177443809727705479645530196751778062744900232314268983540210186308939961083209651730392
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.48383402,
3.25617298,
3.54192103
],
[
4.15897599,
2.79011002,
5.89310698
],
[
4.11693201,
2.07640601,
1.457425
],
[
1.25858797,
3.18912898,
8.12900797
],
[
1.56989401,
0.41352001,
1.30890501
],
[
3.30537001,
5.19467699,
8.03716799
],
[
1.67201299,
0.27567399,
5.83942798
],
[
3.96112403,
4.88785098,
3.48747498
],
[
3.26881598,
3.23716499,
4.339141
],
[
0.49495499,
1.958075,
0.11002198
],
[
4.66035101,
3.79067497,
7.41276799
],
[
3.31872301,
0.69085,
0.30719501
],
[
2.15759599,
4.25875098,
0.02543998
],
[
3.27498899,
0.12064802,
4.94976101
],
[
0.55564998,
4.60008597,
4.562685
],
[
5.05007402,
3.40065102,
2.59104502
],
[
0.67646998,
2.10449501,
5.36665399
],
[
2.330208,
1.85394403,
2.31802099
],
[
2.19264398,
4.22742898,
6.79585601
],
[
4.80214601,
0.64174399,
2.31402798
],
[
2.55309301,
1.43764002,
7.10631298
],
[
2.15624097,
4.74730499,
2.86804999
]
] |
[
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_2451"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6426459215224321807850514
|
6426459215224321807850514105233816159098595514126654061940519696080636901948170064528167301644771340820453484943535784201578278184126239109952611047897630
| 2025-04-16T18:22:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,030.41464
|
[
[
60.32334233,
-5.57634145,
-19.21907432
],
[
-36.86721329,
-33.44210362,
22.31016505
],
[
-5.37773642,
-10.43014386,
58.1475814
],
[
-38.35026757,
54.36309149,
-2.68686396
],
[
-50.71284678,
11.7787845,
25.58564422
],
[
9.95005555,
-4.4569355,
7.46288806
],
[
32.62128712,
-19.11476601,
-37.90025655
],
[
32.81237799,
9.75479481,
22.163235
],
[
40.17712139,
-47.87324613,
-60.70914808
],
[
13.30317288,
-13.83935773,
4.6938732
],
[
12.90429124,
37.96036215,
-49.83822848
],
[
53.44047829,
15.09706717,
21.81902266
],
[
-59.93188368,
-37.51634689,
1.54685382
],
[
-18.83553528,
35.74085321,
-16.72445554
],
[
-43.27384433,
94.07963024,
-15.21194684
],
[
1.95835692,
-9.85636076,
-9.06698566
],
[
0.30113616,
-11.42189466,
-35.72706329
],
[
6.82640368,
-54.55065604,
-14.66505758
],
[
-9.73532424,
-2.05077141,
-22.16045753
],
[
-2.66621079,
16.45460703,
43.5666198
],
[
-16.73944167,
-25.83614788,
2.75592455
],
[
-16.39655154,
-85.99052873,
-10.14081036
],
[
-33.92147136,
-20.14487779,
48.97357308
],
[
-11.34290599,
69.32985885,
-54.81643264
],
[
-7.41596366,
-31.39296244,
34.10139604
],
[
-7.30549849,
33.91864492,
39.13512286
],
[
-0.75402261,
-142.7550547,
27.1961784
],
[
21.23762746,
-5.35145131,
8.44252816
],
[
5.10267584,
1.66921962,
9.00180786
],
[
6.41866473,
34.42002994,
-12.86785438
],
[
30.34973259,
38.64794054,
-20.7544259
],
[
-80.58114084,
-16.525235,
-20.71016032
],
[
-53.4304245,
13.90706809,
30.39886084
],
[
32.24153345,
-20.26984608,
4.35497798
],
[
6.91592179,
25.76111929,
-49.42804758
],
[
-3.64192592,
-35.28657435,
-34.789569
],
[
0.26970865,
43.93185619,
39.10696261
],
[
6.46085952,
15.79957564,
-22.74251724
],
[
20.25478294,
1.55005116,
-14.16295199
],
[
-11.70279725,
12.98017345,
18.56112532
],
[
-70.84403969,
24.60442966,
20.62877188
],
[
47.26080817,
-20.62170563,
-2.75834527
],
[
75.21377984,
2.31170656,
-7.00488724
],
[
1.68837562,
30.04884133,
-11.28873356
],
[
23.96681219,
19.90750606,
39.68218709
],
[
37.82773957,
10.28610338,
15.7389805
]
] |
[] | null | null | null | null | null | null | 145.324486
| 52.991962
| null |
CO_6806153872435694452539878
|
6806153872435694452539878432883087240328653000044878159793484700675546266358423580668739347351571942733906614899790329284544481180684052106117360897193020
|
13070665524219348758074608912447300040683898756484950001313278188709057160194783168479407407548128793340703004939680586416006642432473146994136880992185417
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.88116845,
4.69703543,
6.1272976
],
[
3.84054501,
7.04062901,
1.207766
],
[
2.14090547,
0.76923242,
5.89991961
],
[
3.68309599,
2.89967299,
1.25524998
],
[
-1.81843756,
4.41768445,
6.05455865
],
[
0.00027401,
6.826261,
1.22875
],
[
-1.78262353,
0.68542345,
6.00549365
],
[
-0.36767902,
3.10294998,
1.03554299
],
[
3.82082945,
1.27768847,
8.64438164
],
[
5.732325,
2.629809,
3.69106402
],
[
3.93365946,
-2.69255354,
8.57092564
],
[
5.30877698,
-1.24628598,
3.59029698
],
[
0.18756047,
1.28874245,
8.28801764
],
[
1.85941302,
2.62336002,
3.54712501
],
[
0.14987046,
-2.64918657,
8.39378562
],
[
1.56276102,
-1.23702501,
3.71358501
],
[
1.92497845,
-1.06966556,
5.8288546
],
[
3.54017802,
1.20442499,
0.94713203
],
[
-1.60771653,
2.56329343,
5.72401363
],
[
-0.10859601,
4.94961199,
0.69241499
],
[
-1.73159354,
-1.08508753,
5.47882163
],
[
0.03614201,
1.34066802,
0.92430898
],
[
-3.40072955,
3.09837444,
8.89772064
],
[
5.326564,
4.37664998,
4.30251902
],
[
3.92914346,
-0.69463753,
8.77000863
],
[
5.78289598,
0.63947398,
3.662657
],
[
0.35561346,
3.36165743,
8.97596463
],
[
1.81922201,
4.52292003,
4.17136202
],
[
0.17454546,
-0.76484756,
9.00761864
],
[
1.63771903,
0.74845698,
4.07813998
],
[
2.02758047,
0.93543043,
8.0847986
],
[
3.87865799,
2.627989,
3.33912401
],
[
2.11943246,
-2.77480457,
8.04757262
],
[
3.56008398,
-0.84682198,
3.20610498
],
[
-1.57939957,
1.07134744,
8.76107961
],
[
-0.09624501,
3.09514101,
3.36579898
],
[
-1.80587653,
-2.98498356,
7.95902264
],
[
-0.18413601,
6.20690301,
3.29573502
],
[
3.79435747,
4.47020847,
6.54216564
],
[
5.58497501,
6.48243602,
1.50392698
],
[
4.10111146,
0.75104746,
6.39371861
],
[
5.440123,
3.45916199,
1.633617
],
[
-0.02281955,
4.62844247,
6.5057956
],
[
1.77264398,
6.38992102,
1.70719201
],
[
0.10263144,
0.78729245,
6.41536164
],
[
1.76713202,
3.05859101,
1.62977301
]
] |
[
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_7637"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6426465012649103509001028
|
6426465012649103509001028362031492550676819792157319973641388442124958495380388493721999562651282181676749194124191497126996765654241825092546044760469062
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.620369
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-14.80483049,
15.20473365,
15.28214814
],
[
14.80483049,
-15.20473365,
-15.28214814
],
[
14.79901651,
-15.20711247,
15.284226
],
[
-14.79901651,
15.20711247,
-15.284226
]
] |
[] | null | null | null | null | null | null | 26.151692
| 17.43423
| null |
CO_1204779605967320022422226
|
12047796059673200224222266859059910858939703289804839474976051574530519063807048334931871428136004585262002981063021041838144778438705363367115325740010012
|
11469759594918510387976895564120276817376648498921127260920669068183618698528855333100745562730203965227415143075451419935217252757053620695613884723026847
|
[
[
2.84903008,
0,
0
],
[
0.22306099,
4.45842646,
0
],
[
-0.00000123,
-0.00005794,
4.46539965
]
] |
[
[
1.53604481,
2.22918411,
2.23269973
],
[
0,
0,
0
],
[
1.46798602,
0.86887025,
0.87024056
],
[
1.60410355,
3.58949798,
3.59515884
],
[
0.06805818,
1.36029038,
3.10294119
],
[
0.15500147,
3.09807805,
1.36245821
]
] |
[
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_1197"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6423893956110483352721792
|
6423893956110483352721792101649936117682736811097178671688250271500065855345308744184956901020108360893422642252668625059746911350143870151128445894535748
| 2025-04-16T20:29:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.260652
|
[
[
1.96692034,
-9.39963316,
5.74302887
],
[
-1.96692034,
9.39963316,
-5.74302887
],
[
2.0026157,
9.40786079,
-5.76166731
],
[
-2.0026157,
-9.40786079,
5.76166731
],
[
1.96692034,
-9.39963316,
-5.74302887
],
[
-1.96692034,
9.39963316,
5.74302887
],
[
-2.0026157,
-9.40786079,
-5.76166731
],
[
2.0026157,
9.40786079,
5.76166731
],
[
23.57156844,
20.60608275,
-2.62602365
],
[
-23.57156844,
-20.60608275,
2.62602365
],
[
-23.55853446,
20.60999384,
-2.64563435
],
[
23.55853446,
-20.60999384,
2.64563435
],
[
-23.57156844,
-20.60608275,
-2.62602365
],
[
23.57156844,
20.60608275,
2.62602365
],
[
23.55853446,
-20.60999384,
-2.64563435
],
[
-23.55853446,
20.60999384,
2.64563435
],
[
0.31042722,
-3.72017988,
4.93961243
],
[
-0.31042722,
3.72017988,
-4.93961243
],
[
0.29408379,
3.72050859,
-4.94648276
],
[
-0.29408379,
-3.72050859,
4.94648276
],
[
0.31042722,
-3.72017988,
-4.93961243
],
[
-0.31042722,
3.72017988,
4.93961243
],
[
-0.29408379,
-3.72050859,
-4.94648276
],
[
0.29408379,
3.72050859,
4.94648276
]
] |
[] | null | null | null | null | null | null | 31.418553
| 16.270227
| null |
CO_1074963817176483750074832
|
10749638171764837500748320975649687041576108599778149721433316186362087167842952269481057979279737695637287837097049738713996742107997428364587392704673042
|
930287249756747052510890780865699098519342682907588077835369792044840727025386895254831560594301921065877828397334387152461138922244234045022959967671577
|
[
[
5.84213081,
0,
0
],
[
0.00002908,
5.62562286,
0
],
[
0,
0,
9.98317616
]
] |
[
[
2.11750869,
3.33373885,
3.70368724
],
[
3.7246512,
2.2918839,
6.27948926
],
[
5.03847228,
2.29188584,
1.28786113
],
[
0.80368766,
3.33373719,
8.69531554
],
[
2.11749421,
0.52092753,
1.28790118
],
[
3.72466573,
5.10469539,
8.69527549
],
[
0.80367313,
0.52092548,
6.27944927
],
[
5.03848676,
5.10469749,
3.70372729
],
[
1.84908154,
1.98087737,
5.09433851
],
[
3.9930784,
3.64474537,
4.88883799
],
[
1.07203857,
1.98090012,
0.1027824
],
[
4.77012143,
3.64472268,
9.88039387
],
[
3.99306386,
0.83193389,
0.10275003
],
[
1.84909608,
4.79368886,
9.88042624
],
[
4.77010689,
0.83191119,
5.09437093
],
[
1.07205294,
4.79371161,
4.88880562
],
[
0.21227591,
3.42182274,
2.69670501
],
[
5.62988403,
2.20380006,
7.28647149
],
[
3.13334649,
2.2037477,
2.29491499
],
[
2.7088134,
3.4218751,
7.6882614
],
[
0.21226137,
0.60901125,
2.29488307
],
[
5.62989852,
5.01661155,
7.68829326
],
[
2.70879892,
0.60906362,
7.28650335
],
[
3.13336102,
5.01655913,
2.69667315
]
] |
[
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_3817"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6416539096740671140403490
|
6416539096740671140403490637982213672981295152387970283618588117578129474153205430389590002394864577650320598371663431808589000987867525695844139002508761
| 2025-04-16T20:29:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,896.094006
|
[
[
-8.60070115,
-52.01913862,
8.63471048
],
[
8.60070115,
52.01913862,
-8.63471048
],
[
0.3532027,
-35.93803072,
7.9933988
],
[
-0.3532027,
35.93803072,
-7.9933988
],
[
-8.60070115,
-52.01913862,
-8.63471048
],
[
8.60070115,
52.01913862,
8.63471048
],
[
-0.3532027,
35.93803072,
7.9933988
],
[
0.3532027,
-35.93803072,
-7.9933988
],
[
47.17966491,
52.12013069,
-21.15825429
],
[
-47.17966491,
-52.12013069,
21.15825429
],
[
-1.77156191,
-26.60849382,
46.48334105
],
[
1.77156191,
26.60849382,
-46.48334105
],
[
-47.17966491,
-52.12013069,
-21.15825429
],
[
47.17966491,
52.12013069,
21.15825429
],
[
1.77156191,
26.60849382,
46.48334105
],
[
-1.77156191,
-26.60849382,
-46.48334105
],
[
16.89304614,
80.39135149,
75.48065497
],
[
-16.89304614,
-80.39135149,
-75.48065497
],
[
12.09839067,
58.71718782,
51.58697528
],
[
-12.09839067,
-58.71718782,
-51.58697528
],
[
16.89304614,
80.39135149,
-75.48065497
],
[
-16.89304614,
-80.39135149,
75.48065497
],
[
-12.09839067,
-58.71718782,
51.58697528
],
[
12.09839067,
58.71718782,
-51.58697528
]
] |
[] | null | null | null | null | null | null | 111.559283
| 67.983722
| null |
CO_1240159318800013246523896
|
12401593188000132465238969245456328608734424269875064226469119032872621710930155293850190117498437939193226983538556190814600014482003870833989905703029427
|
8529809668092053097534302047142959490966769485585553711709606866044691661182171003526138155520523702066061461627244390880162557381797119733579749736202084
|
[
[
6.87017231,
0,
0
],
[
3.1318556,
6.60726544,
0
],
[
0,
0,
12.63587047
]
] |
[
[
4.34604168,
3.91545934,
4.68781779
],
[
5.65598599,
2.69180601,
7.94805275
],
[
7.20100162,
2.69180824,
1.63006701
],
[
2.80102618,
3.91545736,
11.00580373
],
[
2.78011405,
0.61182673,
1.63011765
],
[
7.22191367,
5.99543882,
11.00575309
],
[
1.23509837,
0.61182429,
7.9480021
],
[
8.76692941,
5.99544124,
4.6878685
],
[
3.27723244,
2.32653045,
6.44798799
],
[
6.72479523,
4.2807349,
6.18788262
],
[
2.36346561,
2.32655714,
0.13009339
],
[
7.63856215,
4.28070833,
12.50577687
],
[
5.15886757,
0.97710215,
0.13005234
],
[
4.84316012,
5.63016327,
12.50581785
],
[
6.07263447,
0.97707551,
6.44802897
],
[
3.92939314,
5.63018992,
6.18784157
],
[
2.15458131,
4.01891343,
3.41326386
],
[
7.8474463,
2.58835194,
9.22260674
],
[
4.91156322,
2.58829045,
2.9047116
],
[
5.09046445,
4.0189749,
9.73115873
],
[
0.58865363,
0.71528061,
2.90467124
],
[
9.41337398,
5.89198476,
9.73119909
],
[
3.52453677,
0.71534208,
9.22264697
],
[
6.4774909,
5.89192327,
3.4132235
]
] |
[
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_3433"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6416368265271642100884258
|
6416368265271642100884258538685277942344364002890382923216212038514865357677362720152655619780700132108106713131803358635408300854974840861797889376179426
| 2025-04-16T16:07:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,920.459727
|
[
[
5.73913193,
-69.7543962,
16.35464356
],
[
-5.73913193,
69.7543962,
-16.35464356
],
[
-26.87847512,
-33.06046801,
12.97359673
],
[
26.87847512,
33.06046801,
-12.97359673
],
[
5.73913193,
-69.7543962,
-16.35464356
],
[
-5.73913193,
69.7543962,
16.35464356
],
[
26.87847512,
33.06046801,
12.97359673
],
[
-26.87847512,
-33.06046801,
-12.97359673
],
[
48.98668407,
57.32996932,
-25.58176823
],
[
-48.98668407,
-57.32996932,
25.58176823
],
[
3.62679285,
-29.26558117,
46.02125444
],
[
-3.62679285,
29.26558117,
-46.02125444
],
[
-48.98668407,
-57.32996932,
-25.58176823
],
[
48.98668407,
57.32996932,
25.58176823
],
[
-3.62679285,
29.26558117,
46.02125444
],
[
3.62679285,
-29.26558117,
-46.02125444
],
[
18.02627682,
78.99109873,
73.94638069
],
[
-18.02627682,
-78.99109873,
-73.94638069
],
[
21.02233641,
55.13296773,
43.15215011
],
[
-21.02233641,
-55.13296773,
-43.15215011
],
[
18.02627682,
78.99109873,
-73.94638069
],
[
-18.02627682,
-78.99109873,
73.94638069
],
[
-21.02233641,
-55.13296773,
43.15215011
],
[
21.02233641,
55.13296773,
-43.15215011
]
] |
[] | null | null | null | null | null | null | 109.693243
| 72.249494
| null |
CO_9700318947954288365164586
|
97003189479542883651645863261205809404019451146935663811809600640002370700865496839197776980364617223901379612832053880923789364721839381089476541454005
|
3713128517137554769201540198821585012934156223266903192674777830341649261827320295185850384691225844307591133394737346148140390614199442539739683117904534
|
[
[
6.28660555,
0,
0
],
[
2.86582925,
6.04603054,
0
],
[
0,
0,
11.56255328
]
] |
[
[
3.97687984,
3.58287206,
4.28962477
],
[
5.17555475,
2.46315839,
7.27292857
],
[
6.58933353,
2.46316044,
1.49160572
],
[
2.56310118,
3.58287025,
10.07094782
],
[
2.54396536,
0.55985689,
1.49165206
],
[
6.60846926,
5.48617375,
10.07090148
],
[
1.13018654,
0.55985466,
7.27288223
],
[
8.02224815,
5.48617596,
4.28967118
],
[
2.99885748,
2.12891011,
5.90028244
],
[
6.15357711,
3.91712035,
5.66227097
],
[
2.16270792,
2.12893453,
0.11904299
],
[
6.98972676,
3.91709604,
11.44351011
],
[
4.7206626,
0.89410505,
0.11900542
],
[
4.431772,
5.15192546,
11.44354761
],
[
5.55681224,
0.89408068,
5.90031994
],
[
3.5956223,
5.15194985,
5.66223341
],
[
1.97156668,
3.67753854,
3.12333411
],
[
7.18086785,
2.36849193,
8.4392193
],
[
4.4943648,
2.36843566,
2.65797934
],
[
4.65806979,
3.67759479,
8.90457382
],
[
0.53865216,
0.65452318,
2.65794241
],
[
8.61378236,
5.39150729,
8.90461075
],
[
3.22515527,
0.65457944,
8.43925611
],
[
5.92727931,
5.39145102,
3.12329718
]
] |
[
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_3443"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6412107053259565194077082
|
6412107053259565194077082474895497130548255353001638318805637320259831581792157941322101821401407371481249304366075226064183812719105494148096082336075043
| 2025-04-16T20:18:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.916033
|
[
[
-18.0848292,
41.94289027,
-1.86618026
],
[
-10.32084007,
-4.95080638,
-67.14243512
],
[
22.61914408,
-44.38636579,
-39.20947307
],
[
-8.14317625,
-45.39112989,
45.70108826
],
[
36.65762439,
10.47941878,
12.2167338
],
[
5.7695031,
-57.8717091,
37.28336899
],
[
-8.02111822,
-1.65280625,
108.69809947
],
[
44.41010446,
30.73377504,
-37.54220533
],
[
70.19187665,
-24.9487122,
19.54944096
],
[
-54.87215149,
2.50116013,
4.03712776
],
[
-13.33855339,
23.26709508,
-36.00364934
],
[
42.45880672,
-6.59837226,
31.92487945
],
[
-98.8737891,
34.31757554,
12.83335524
],
[
34.57032496,
19.11035123,
49.42895019
],
[
26.44311445,
-30.13539993,
19.14114908
],
[
-24.18167656,
-10.14735905,
16.39461354
],
[
-6.75079439,
49.800938,
-25.69993612
],
[
4.50921211,
35.46651999,
-9.67967533
],
[
-8.49090076,
-10.43374691,
-20.761961
],
[
7.02821991,
-29.41868876,
-8.07293305
],
[
-14.61979144,
9.71012323,
-30.46839736
],
[
-3.17222039,
27.15727183,
-31.20525775
],
[
15.35332877,
35.21881501,
42.74131152
],
[
-9.8877393,
63.33599025,
10.97894989
],
[
-7.64983682,
26.94598276,
24.02581219
],
[
-1.12810923,
-33.24058834,
-61.08756567
],
[
-19.22830932,
16.85748385,
23.71040366
],
[
5.70693487,
-18.03227965,
2.23690192
],
[
24.71425128,
-31.78560342,
7.79521364
],
[
22.94344503,
-32.52223305,
41.86359384
],
[
84.19467576,
-10.11419653,
-17.17380886
],
[
0.68636803,
13.60595315,
25.95554029
],
[
-4.62961896,
-6.48591332,
-5.57267526
],
[
-3.05745256,
-16.69568658,
82.40115942
],
[
-41.14844297,
9.52684747,
-3.75281776
],
[
3.4495689,
14.79101963,
-1.98894497
],
[
-83.42812285,
-33.57257133,
-28.33082244
],
[
-51.97702791,
-8.15606329,
-15.26244628
],
[
53.18719716,
-7.74108312,
-0.96656394
],
[
-25.11027137,
0.33507529,
45.16926213
],
[
0.99589265,
-10.70400115,
-17.69977203
],
[
-12.53196737,
4.68986442,
-1.29532157
],
[
-17.85615396,
-15.34072119,
-46.31071365
],
[
4.55757763,
-6.34586094,
-51.10880401
],
[
36.66641177,
11.06484399,
-35.02426802
],
[
-0.61068881,
15.8128967,
-70.86034802
]
] |
[] | null | null | null | null | null | null | 109.006178
| 52.015281
| null |
CO_1000117541456298308787924
|
1000117541456298308787924222242770453269963850046896262003448715423198783306905108380065796255347155890250414712846701655057809802969808815473896353162098
|
3359281435059123436657127429462576971814469928315436296918312056728424693998525228963692860882151543049775460551289760986666121840658332906623401758018115
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.91516147,
4.74005447,
6.26340162
],
[
3.989297,
6.772532,
1.31476802
],
[
1.56320044,
0.87827247,
6.07128663
],
[
3.83785801,
2.89525902,
1.12128997
],
[
-2.07085754,
4.70549443,
6.15371662
],
[
0.20773901,
6.61718799,
1.24216501
],
[
-2.17537555,
0.93500746,
5.85484562
],
[
-0.10488002,
2.865414,
1.14107602
],
[
3.49240046,
1.00522447,
8.31628862
],
[
5.89167201,
2.85150601,
3.61242998
],
[
3.91327047,
-2.92777056,
8.71448561
],
[
5.81955399,
-1.00225197,
3.55206699
],
[
-0.18625256,
0.98542747,
8.3207336
],
[
1.94854002,
2.89443599,
3.39741801
],
[
0.02662344,
-2.89225853,
8.57200765
],
[
2.09423998,
-1.01399902,
3.75597301
],
[
2.03048946,
-1.03715153,
5.87270064
],
[
3.814371,
0.92597901,
0.83255399
],
[
-1.80951557,
2.90522644,
5.7510956
],
[
0.00361597,
4.76957399,
0.73322202
],
[
-2.02899956,
-1.05654858,
5.61484564
],
[
0.27989301,
0.813051,
0.93820899
],
[
3.67468943,
2.76290544,
8.66489561
],
[
5.80854001,
4.63739398,
3.959737
],
[
3.75561545,
-1.06162757,
8.85182462
],
[
-1.57917599,
1.02266599,
4.175651
],
[
0.01642444,
2.78691844,
8.8834736
],
[
1.999267,
4.68775202,
4.19703997
],
[
-0.35672357,
-0.65410055,
9.07084664
],
[
1.61858001,
1.25699198,
4.14495798
],
[
1.58687446,
0.97730344,
8.06771962
],
[
3.89946699,
2.77775002,
3.08858498
],
[
1.95971947,
-2.78829155,
8.31081063
],
[
4.04629098,
-0.46920998,
3.07397001
],
[
-2.07829756,
0.92379647,
7.91630264
],
[
0.02138802,
2.90107499,
3.08752203
],
[
-1.74977453,
-2.59386754,
8.21739465
],
[
0.28562501,
-0.89496298,
3.31296302
],
[
3.73178443,
4.56595944,
6.61508764
],
[
5.929901,
6.57910501,
1.426696
],
[
3.52231443,
1.23106843,
6.40424564
],
[
5.741922,
2.74937501,
1.50800599
],
[
0.10402646,
4.79705744,
6.69879263
],
[
2.1404,
6.33764498,
1.882078
],
[
-0.26056354,
0.70726344,
6.45332265
],
[
1.941461,
2.753198,
1.64841899
]
] |
[
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_7725"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6418399863566704821242315
|
6418399863566704821242315110291555088516180688029776327123431106446793244057628124933004211537208037206556121797683348216278211463625203555212005188868613
| 2025-04-16T20:31:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.010643
|
[
[
-11.85125931,
-28.45611265,
9.73121043
],
[
5.23398302,
21.58102154,
3.30093868
],
[
12.41892066,
-8.60915981,
16.73160588
],
[
-24.17279123,
8.11398061,
-20.92985199
],
[
-29.6339379,
0.06799744,
21.10826534
],
[
-1.89662816,
5.74790542,
23.23033658
],
[
35.4391154,
-38.13554307,
40.34859448
],
[
-7.49176179,
67.3477004,
-93.85283041
],
[
4.51750968,
62.54434164,
2.00575698
],
[
2.02985946,
-43.90394084,
37.33860511
],
[
4.37477045,
-10.12373249,
-0.93438784
],
[
5.02408609,
12.23545578,
49.45580211
],
[
7.51572414,
10.56795755,
-12.04878676
],
[
26.58129196,
-22.93339124,
6.46762482
],
[
8.66641773,
-47.2112674,
-40.1250758
],
[
-7.70930567,
-21.20197428,
-36.21826881
],
[
-31.06791998,
2.54506216,
27.41715771
],
[
-35.49216862,
7.48478643,
9.11905928
],
[
-3.09491774,
7.00001776,
-20.43174811
],
[
30.58534809,
-3.40616348,
12.94360353
],
[
14.03907488,
0.33917523,
-4.84752665
],
[
-4.01541797,
18.40588382,
-29.81007774
]
] |
[] | null | null | null | null | null | null | 115.759203
| 39.90296
| null |
CO_1337917343836022819564246
|
13379173438360228195642461638907592959908200455851460761731330126197685636244297925178953393907037681738758924167084804084513934765056293137524872537089696
|
6156451930760593207646275266747309448166187218726070016694761122705141840892374174228172195676074445175527555739843230153515024985969939125229263735078507
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.62690202,
6.68975698,
1.36916898
],
[
3.87319398,
2.91482302,
1.28174699
],
[
0.02166002,
6.61811998,
0.99372502
],
[
0.201965,
2.80784301,
1.05033598
],
[
5.8517902,
2.86199023,
3.38152179
],
[
5.96516023,
-0.93568079,
3.49719983
],
[
1.87443721,
2.86251025,
3.61690883
],
[
1.3680512,
-1.02331577,
4.12681879
],
[
3.51578798,
4.69281598,
0.92563002
],
[
4.002583,
1.02486599,
0.92947798
],
[
0.23777299,
4.72965698,
0.68467498
],
[
-0.17033999,
0.93297399,
0.492144
],
[
5.80039423,
4.73392924,
3.92243582
],
[
5.63678924,
1.00259123,
3.82348883
],
[
1.67487923,
4.82176023,
4.37060879
],
[
1.86330221,
1.05049124,
4.20797283
],
[
3.92958025,
3.00305824,
3.18336079
],
[
0.1452972,
2.91501924,
3.03828981
],
[
5.72007698,
6.489576,
1.686498
],
[
5.776028,
2.96724898,
1.46564403
],
[
1.70392201,
6.69927799,
2.09602701
],
[
1.97041297,
2.40899201,
1.74101099
]
] |
[
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_5836"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6418059765199350604940153
|
6418059765199350604940153510846792961826514944472339100053209277916097460454764256929320783435006725235979903880964597087613530270641482490358764013466909
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,935.847965
|
[
[
0.31934058,
-54.88100172,
22.84053592
],
[
-0.31934058,
54.88100172,
-22.84053592
],
[
-8.79988686,
-13.73698741,
-1.14113641
],
[
8.79988686,
13.73698741,
1.14113641
],
[
0.31934058,
-54.88100172,
-22.84053592
],
[
-0.31934058,
54.88100172,
22.84053592
],
[
8.79988686,
13.73698741,
-1.14113641
],
[
-8.79988686,
-13.73698741,
1.14113641
],
[
46.7118903,
53.67845846,
-17.60799428
],
[
-46.7118903,
-53.67845846,
17.60799428
],
[
-17.51515992,
0.6909926,
25.99273281
],
[
17.51515992,
-0.6909926,
-25.99273281
],
[
-46.7118903,
-53.67845846,
-17.60799428
],
[
46.7118903,
53.67845846,
17.60799428
],
[
17.51515992,
-0.6909926,
25.99273281
],
[
-17.51515992,
0.6909926,
-25.99273281
],
[
11.95428025,
40.29924228,
42.05082287
],
[
-11.95428025,
-40.29924228,
-42.05082287
],
[
21.54256968,
39.81937112,
16.96489834
],
[
-21.54256968,
-39.81937112,
-16.96489834
],
[
11.95428025,
40.29924228,
-42.05082287
],
[
-11.95428025,
-40.29924228,
42.05082287
],
[
-21.54256968,
-39.81937112,
16.96489834
],
[
21.54256968,
39.81937112,
-16.96489834
]
] |
[] | null | null | null | null | null | null | 73.303609
| 48.04306
| null |
CO_4009531774937918351045741
|
4009531774937918351045741347350866505619121588805373143371008742873909820241334015767595927580201119652925762481677995466333130008650455533880292887691330
|
13399981447416385191896170249670275268536615447062670121807554892582833276899651962282486703157160846244144603919071958151823966813324540597430196025264116
|
[
[
5.99843972,
0,
0
],
[
1.57151477,
6.18771044,
0
],
[
0,
0,
10.82207233
]
] |
[
[
3.10542415,
3.66683166,
4.01491185
],
[
4.46453051,
2.52087919,
6.80716109
],
[
5.81350404,
2.52088133,
1.39608141
],
[
1.75645066,
3.66682976,
9.42599165
],
[
2.3196669,
0.57297648,
1.3961248
],
[
5.25028779,
5.6147346,
9.42594826
],
[
0.97069328,
0.57297411,
6.8071177
],
[
6.59926141,
5.61473692,
4.01495524
],
[
2.45190112,
2.17879817,
5.52242093
],
[
5.11805348,
4.00891269,
5.29965201
],
[
1.65407434,
2.17882314,
0.11141933
],
[
5.9158804,
4.00888782,
10.71065331
],
[
4.33229621,
0.91505733,
0.11138422
],
[
3.23765846,
5.27265352,
10.71068842
],
[
5.13012312,
0.9150324,
5.52245605
],
[
2.43983149,
5.27267851,
5.2996169
],
[
1.17382155,
3.76371639,
2.92331189
],
[
6.39613305,
2.42399446,
7.89876105
],
[
3.8327848,
2.42393676,
2.48775902
],
[
3.73716987,
3.76377415,
8.33431374
],
[
0.38806428,
0.66986104,
2.48772445
],
[
7.1818904,
5.51784987,
8.3343483
],
[
2.95141258,
0.66991873,
7.89879555
],
[
4.61854208,
5.51779211,
2.92327733
]
] |
[
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_3373"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6415991764314074522658792
|
6415991764314074522658792331066159609065664819006711394135930272389115426435541391585107536772424565430309446796822086908014456490461233499654483279789714
| 2025-04-16T20:57:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.854651
|
[
[
-72.07657615,
41.15929433,
37.78566369
],
[
17.00209794,
-36.43008959,
-17.63129185
],
[
112.12622444,
6.71307016,
-16.05610309
],
[
-34.98915336,
-21.4423262,
7.15698038
],
[
29.76201971,
-9.24100547,
-10.00483669
],
[
-19.60094096,
16.12174974,
10.7636447
],
[
-25.97327585,
-8.74666574,
-14.11595058
],
[
14.9517464,
-23.54055372,
-53.68815524
],
[
5.73827858,
-32.48685961,
54.28470447
],
[
5.35599208,
-16.25102777,
70.99109546
],
[
-11.23610701,
44.98866588,
22.15773612
],
[
10.81007957,
-2.68008451,
-10.10724919
],
[
-16.10697341,
-22.10564128,
-3.26250096
],
[
-5.80533125,
1.07660924,
18.03995463
],
[
-0.1928539,
-37.61506517,
-49.2436314
],
[
-4.89016226,
56.72126749,
-45.78409986
],
[
-28.78329609,
23.14482724,
56.46079411
],
[
46.81016068,
-17.1041605,
5.03567896
],
[
54.45490434,
29.72539401,
-23.66252767
],
[
1.47754806,
-8.02041861,
-19.35145173
],
[
-61.43073553,
-17.74730515,
3.27570991
],
[
3.99316967,
29.43273745,
-45.91517602
],
[
-18.82001064,
-16.78010446,
16.75524632
],
[
-2.57680451,
21.1076988,
6.11575846
]
] |
[] | null | null | null | null | null | null | 113.468736
| 50.101904
| null |
CO_1263806613066943264106772
|
12638066130669432641067729759932066449020718941736368763973148065708366672781395863681897186651913719576820732669999379151932864267226323906922109096084167
|
866501202372081881412862308206510654119757949011479478631890684703211992705494787077489725859899326958813512137069697572998906083651647992028894215671667
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.93511301,
6.75171199,
1.08923702
],
[
3.84665399,
2.985658,
1.232946
],
[
-0.132451,
6.58555801,
1.23167598
],
[
0.06697902,
2.75023,
1.26543198
],
[
5.62546125,
2.71892324,
3.7114428
],
[
5.72353923,
-1.02529579,
3.6956938
],
[
1.94546825,
2.92692525,
3.6254688
],
[
1.88557925,
-0.76929979,
3.60631179
],
[
3.86181,
4.88584799,
0.63979202
],
[
3.84999299,
1.02834301,
0.58070499
],
[
-0.07055801,
4.56267801,
0.80675898
],
[
-0.189487,
0.90448801,
0.81152898
],
[
5.6502042,
4.71017125,
4.09683582
],
[
5.71265024,
0.83838425,
4.06300483
],
[
2.05127724,
4.85450122,
4.04226679
],
[
1.89602621,
0.97697524,
4.21196981
],
[
3.76890722,
2.53918824,
3.0792358
],
[
3.69320121,
-0.75731276,
3.06695582
],
[
-0.10788675,
2.61019721,
3.34611682
],
[
-0.03664076,
-0.98892777,
3.2985958
],
[
5.76792598,
6.79501298,
1.67410203
],
[
5.65276399,
2.68642001,
1.79878301
],
[
1.87303298,
6.827311,
1.44045
],
[
1.89066501,
2.70663098,
1.61765898
]
] |
[
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_4724"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6420570799532395698921074
|
6420570799532395698921074082590507550320259933518808039897231711108730048777735325377556046968094250272278835184446536094943042372008910377980657580395481
| 2025-04-16T17:26:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.52873
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
6.65294388,
30.98224983
],
[
0,
-6.65294388,
-30.98224983
],
[
0,
-6.661962,
31.03313403
],
[
0,
6.661962,
-31.03313403
]
] |
[] | null | null | null | null | null | null | 31.74015
| 21.142886
| null |
CO_2201982238131794239490067
|
2201982238131794239490067423038829142226908633802873285117260965519392935136490560872390941308527578550850648808537934406120748173043068206623397385406822
|
6938994162991741232349499826759210953656127499654533875811126288416558792330051319732448933661221481707114264347525962039698363801642280238216123395398820
|
[
[
3.94956951,
0,
0
],
[
0,
3.71302971,
0
],
[
0,
-0.00007313,
5.2807533
]
] |
[
[
1.97478459,
1.8564784,
2.64037676
],
[
0,
0,
0
],
[
1.97478459,
0.7236006,
1.0291411
],
[
1.97478459,
2.98935621,
4.25161248
],
[
0,
1.13284861,
3.66951889
],
[
0,
2.5801082,
1.61123464
]
] |
[
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_1514"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1190625109590690210755175
|
11906251095906902107551751117057094911740335783436487587583708242958625721310115225210240005100650195646067950219319202906769919527781402428245113263522781
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.057379
|
[
[
35.52025186,
42.49488684,
17.0281172
],
[
15.28605896,
-37.57331801,
16.51536325
],
[
-30.16109047,
-105.01898811,
28.65981082
],
[
-39.84062593,
149.546015,
60.72414809
],
[
-6.25059877,
-41.34770542,
24.1500602
],
[
12.4043612,
-38.37916933,
-79.17958683
],
[
25.00767737,
-31.9798636,
25.68406154
],
[
-37.17337268,
30.19957744,
19.55334498
],
[
-48.95434008,
-24.30345459,
-2.23529264
],
[
-13.21584474,
-32.1219171,
-19.90607883
],
[
27.1145524,
30.42194862,
2.97258705
],
[
-20.17682994,
-122.18431736,
8.94826483
],
[
16.73393572,
7.82929291,
5.01005835
],
[
-16.79231992,
34.10423637,
-27.07403655
],
[
-17.3696571,
48.04803548,
-56.20875844
],
[
-12.83549623,
4.64444426,
-51.36233712
],
[
-5.14610195,
23.83626775,
7.13550869
],
[
75.3415958,
39.27898156,
19.52042709
],
[
23.71439856,
14.41569434,
-23.51760582
],
[
-44.0136713,
2.64162557,
29.88442769
],
[
0.69474968,
9.12217961,
-20.54501877
],
[
60.1123681,
-3.67443781,
14.24253523
]
] |
[] | null | null | null | null | null | null | 166.248935
| 61.77957
| null |
CO_8940864170786755599310864
|
8940864170786755599310864555302773263362172249378752193329166880036648685688617647554524877852406405899476521750452867112880211992149446710882153227643210
|
4971041005264829376036019332887100604325835659110281197108577251086735924603552685770713881334867662116705654951302277392790954500160444015292554831185671
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82541398,
6.532091,
1.385613
],
[
3.58089699,
2.81117201,
1.15401101
],
[
0.01522602,
6.937054,
0.97895701
],
[
-0.25350898,
2.65814898,
0.99095198
],
[
5.66209624,
3.1573712,
3.48212479
],
[
-1.1596068,
-0.52207077,
3.94375881
],
[
1.69755521,
2.73663221,
3.75194984
],
[
2.11287522,
-1.19786176,
3.82374183
],
[
4.00799399,
4.67939398,
0.90668198
],
[
3.949012,
0.81873198,
1.08667099
],
[
7.15466899,
4.97459599,
0.49129599
],
[
6.98595998,
1.08285398,
0.39096801
],
[
-1.53691679,
4.93968225,
3.93432379
],
[
5.5750732,
1.04705625,
3.96891579
],
[
2.07506524,
4.51851023,
4.35403782
],
[
2.10758821,
0.73470022,
4.20685383
],
[
3.43800824,
2.69785823,
3.0353298
],
[
-0.20130278,
2.42576725,
3.05701681
],
[
5.89001902,
6.74568202,
2.159857
],
[
5.60090801,
2.94968802,
1.53384301
],
[
1.87926902,
6.46867398,
1.96929599
],
[
1.57824501,
2.442171,
0.892698
]
] |
[
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_5675"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1191253744386208891363411
|
11912537443862088913634112414046869407653140993500471250225059315926116970646962318704212364127659727453299742005897994994405260248609658513056227783488070
| 2025-04-16T17:54:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,520.222493
|
[
[
0.02019139,
0.17159201,
0.07400028
],
[
0.1781407,
0.02534768,
0.28942411
],
[
0.17215882,
-0.15720045,
0.21608181
],
[
-0.13975877,
-0.27477377,
0.23713362
],
[
-0.61256367,
-0.00444961,
0.38544874
],
[
0.13441363,
-0.11268997,
-0.15816618
],
[
0.43198157,
-0.29410474,
0.35359455
],
[
0.11974915,
0.13581965,
-0.09661239
],
[
-0.51982047,
-0.11681086,
-0.08399094
],
[
-0.23278878,
0.19441392,
-0.30770554
],
[
0.2815954,
0.33039466,
0.05058352
],
[
-0.17644733,
-0.0616376,
-0.02981143
],
[
-0.10677802,
-0.11192043,
0.26300594
],
[
-0.07097791,
0.27694279,
0.02135985
],
[
0.34196658,
0.1757129,
0.16101358
],
[
0.11015033,
0.42914805,
0.40203707
],
[
-0.05892299,
-0.10295101,
-0.27474602
],
[
0.13530209,
0.03316959,
-0.24546629
],
[
-0.02343064,
-0.28699658,
0.02715968
],
[
-0.09582871,
-0.29442665,
-0.29422366
],
[
-0.16188815,
0.19346261,
-0.78053874
],
[
0.20569223,
0.0840889,
0.00891336
],
[
0.06784343,
-0.23213816,
-0.21849546
]
] |
[] | null | null | null | null | null | null | 0.82029
| 0.38708
| null |
CO_4321273184691284393983790
|
432127318469128439398379048502337948810469026248660754469488854143401622440301029989019432515704269256321695697986256068525870334868394365403954587691274
|
3073002591908763633419892687737315755881107320384564047873388064581580133450776324695845877782879574328831499042122057951716708657991359519239723607162839
|
[
[
7.60629642,
0,
0
],
[
-0.00001693,
7.60629642,
0
],
[
-1.90160393,
-1.90160817,
4.85366295
]
] |
[
[
3.78790589,
6.66342272,
1.22922812
],
[
3.78590439,
2.85294,
1.302622
],
[
0.0182303,
6.65932815,
1.19765751
],
[
0.00879619,
2.84907161,
1.07263629
],
[
5.64907864,
2.87461708,
3.62919979
],
[
5.7208201,
-0.97614709,
3.59128538
],
[
1.96541185,
2.83649149,
3.70854469
],
[
1.88128513,
-0.93211293,
3.66128221
],
[
3.75557651,
4.73377935,
0.86590036
],
[
3.82240817,
0.96891623,
0.81978951
],
[
0.05944165,
4.76674819,
0.76066976
],
[
-0.02585515,
0.93455499,
0.7241929
],
[
5.84059425,
4.73294748,
3.99425304
],
[
5.83398679,
0.97215948,
3.97551728
],
[
1.78621117,
4.73170438,
4.08037821
],
[
1.77027041,
0.9692153,
4.08198376
],
[
3.80205762,
2.84408516,
3.26761594
],
[
3.79946924,
-0.9457798,
3.24687
],
[
0.00658704,
-0.94877689,
3.18290281
],
[
5.70531173,
6.62889153,
1.59566979
],
[
5.79368529,
2.87548478,
1.64230161
],
[
1.90247305,
6.69370297,
1.65467143
],
[
1.78648416,
2.81862857,
1.74132595
]
] |
[
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_6146",
"TiO2_6247"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1190828803064107622902996
|
11908288030641076229029966385989460450192239171684465960198487211800959539517169450193514009012362935995395347443855341970205083878572562930462835285079171
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.626383
|
[
[
50.45734085,
4.01746808,
-3.30330362
],
[
-29.64345998,
13.84416408,
21.33922117
],
[
26.36500035,
-64.01359213,
17.05773978
],
[
28.37063161,
-15.38175487,
24.46795232
],
[
-13.63006952,
-21.55850739,
12.12849598
],
[
9.11075463,
6.08209907,
-13.61481753
],
[
-27.4701478,
-18.25529465,
50.12108322
],
[
10.52658128,
13.30165475,
-32.74206486
],
[
21.71872313,
21.44783922,
-33.85797251
],
[
-71.77067555,
-3.34654088,
31.72008275
],
[
52.17611539,
0.48333463,
-0.91918484
],
[
25.71391488,
13.13167883,
13.98206186
],
[
-17.39321372,
1.27948182,
-8.34678327
],
[
57.53925046,
20.46062919,
-18.48730002
],
[
-50.27943117,
-19.05758482,
6.97510383
],
[
-18.40638043,
29.88193703,
12.79806588
],
[
12.54244103,
-60.11894455,
-24.8478951
],
[
0.32452489,
-15.07523847,
29.45596536
],
[
4.15971723,
32.19069116,
-4.76257705
],
[
-49.24942443,
13.51383254,
49.04741934
],
[
-33.37415542,
-15.18862805,
15.42986868
],
[
2.01739883,
-42.60945167,
-30.21182093
],
[
16.25503682,
45.0941636,
-3.11788687
],
[
43.18669089,
30.86594292,
31.45851113
],
[
-28.22840314,
16.27455664,
5.43000623
],
[
10.94456286,
11.68758717,
16.94758265
],
[
5.07655155,
-16.53680691,
8.81149361
],
[
6.04173043,
5.0034468,
8.52715585
],
[
18.4122853,
28.135107,
-23.4196851
],
[
-17.20560727,
-8.82876059,
-38.52668008
],
[
25.57168641,
-34.98830682,
54.57225372
],
[
-62.85670686,
-13.40081359,
-38.07387064
],
[
-7.32398972,
36.89741657,
-39.25250733
],
[
15.68617899,
-14.28668924,
11.59538248
],
[
-11.71737765,
-14.1660794,
-38.74530832
],
[
4.54397683,
10.75950312,
-4.04169628
],
[
-24.47865673,
40.02764489,
-24.9427374
],
[
1.22508544,
-54.32498249,
52.91466207
],
[
-19.71730392,
-43.21559292,
6.05923525
],
[
-13.44015418,
-24.37874904,
37.48310029
],
[
-50.17935559,
11.35226725,
-22.20126019
],
[
43.50137886,
30.70631467,
-19.95221981
],
[
13.48082377,
3.07597889,
-12.30877033
],
[
36.68223736,
17.93829806,
-57.26999679
],
[
2.26106726,
33.36861437,
-44.37771829
],
[
2.47281811,
7.91068815,
19.00161426
]
] |
[] | null | null | null | null | null | null | 78.539117
| 45.288075
| null |
CO_1099158738087215841383197
|
10991587380872158413831973877355899319137620133527884017692106599366379352931631624378385193512036396744703132428552331460147771393160136198864136007244621
|
1223169602058777407938544244445780895007536889688297346331199884157174932930466342980023559267996452593088596632233370725346025166899325787713145820954806
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.43054901,
6.86117099,
7.10567098
],
[
4.57845802,
6.94826102,
2.29484499
],
[
4.32948198,
2.48450301,
6.915116
],
[
4.23670599,
2.38252002,
1.93762198
],
[
1.47556599,
7.07896002,
6.83181303
],
[
1.574876,
6.95913402,
2.34973802
],
[
1.44391998,
2.37026698,
7.00820199
],
[
1.31573801,
2.05104202,
2.54565802
],
[
3.17621203,
4.68784002,
4.71250301
],
[
3.00481501,
4.81012098,
9.116883
],
[
2.87792,
9.24902602,
4.65044502
],
[
2.867729,
9.22582001,
0.06805902
],
[
0.26698199,
4.57830202,
4.591594
],
[
5.868359,
4.54389502,
0.04028103
],
[
5.88390501,
9.26242902,
4.832336
],
[
0.00107799,
9.141548,
9.17042198
],
[
4.40123498,
5.85800401,
5.52700401
],
[
4.46299202,
5.69874097,
0.71012502
],
[
4.417396,
0.86280001,
5.67324802
],
[
4.61377097,
0.97807,
0.66968302
],
[
1.62733498,
5.70802502,
5.39768002
],
[
1.55133798,
5.72978399,
0.95231299
],
[
1.39000602,
0.80924002,
5.68089299
],
[
1.31233201,
0.718687,
0.927456
],
[
4.48283099,
8.227037,
8.44713801
],
[
4.408461,
8.38285398,
3.82348301
],
[
4.40861599,
3.844358,
8.324934
],
[
4.50464298,
3.76976501,
3.63983199
],
[
1.48751302,
8.07022098,
8.610723
],
[
1.45662102,
8.35800001,
3.95444798
],
[
1.37771699,
4.03964202,
8.11738602
],
[
1.732439,
3.63695697,
3.88533701
],
[
2.92734198,
6.01693298,
7.857639
],
[
2.949207,
6.08158801,
3.19595198
],
[
2.96156302,
1.63185902,
8.152256
],
[
2.95905298,
1.36208197,
3.07828799
],
[
0.06269099,
5.95373101,
7.84298201
],
[
0.098656,
6.07485101,
3.09978401
],
[
0.09099298,
1.60447997,
7.94427098
],
[
2.98562201,
7.998187,
6.08977301
],
[
3.20534498,
8.034746,
1.54006497
],
[
2.862211,
3.18375502,
6.05047599
],
[
5.87692898,
7.94960498,
6.24601101
],
[
5.85819801,
8.03108902,
1.72236199
],
[
5.867384,
3.24817003,
6.09030298
],
[
0.03600601,
3.12513499,
1.36451
]
] |
[
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_7418"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1190911947636702001154339
|
11909119476367020011543397819925107073300688546791872710921665195199342000546788653838616972723989280309055045557659658273513417187507099024136695807539745
| 2025-04-16T15:43:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,883.550008
|
[
[
-15.95797964,
15.32153036,
14.01029911
],
[
15.95797964,
-15.32153036,
-14.01029911
],
[
-15.96638905,
-15.32870872,
-14.00377845
],
[
15.96638905,
15.32870872,
14.00377845
],
[
-15.95797964,
15.32153036,
-14.01029911
],
[
15.95797964,
-15.32153036,
14.01029911
],
[
15.96638905,
15.32870872,
-14.00377845
],
[
-15.96638905,
-15.32870872,
14.00377845
],
[
193.85740825,
-17.1966169,
58.7883475
],
[
-193.85740825,
17.1966169,
-58.7883475
],
[
-193.85681368,
-17.18745864,
58.7848492
],
[
193.85681368,
17.18745864,
-58.7848492
],
[
-193.85740825,
17.1966169,
58.7883475
],
[
193.85740825,
-17.1966169,
-58.7883475
],
[
193.85681368,
17.18745864,
58.7848492
],
[
-193.85681368,
-17.18745864,
-58.7848492
],
[
25.49913459,
-5.05305778,
128.96655342
],
[
-25.49913459,
5.05305778,
-128.96655342
],
[
25.65464902,
5.06104759,
-128.9696596
],
[
-25.65464902,
-5.06104759,
128.9696596
],
[
25.49913459,
-5.05305778,
-128.96655342
],
[
-25.49913459,
5.05305778,
128.96655342
],
[
-25.65464902,
-5.06104759,
-128.9696596
],
[
25.65464902,
5.06104759,
128.9696596
]
] |
[] | null | null | null | null | null | null | 203.303931
| 120.356178
| null |
CO_7050974706262554158425762
|
7050974706262554158425762809295599318276321779776159830096357184700435580502342031132408083101438836943885909710826254676998131836011704245437036944003689
|
2862359707500357027286696346125875316444257880539691425022635707602580642923713372023271620072954170796320171756136049623979433636288167189533861275453244
|
[
[
7.60835618,
0,
0
],
[
0.00002365,
2.69919726,
0
],
[
0,
0,
12.10425297
]
] |
[
[
2.75767701,
1.59954171,
4.49059162
],
[
4.85070251,
1.0996553,
7.61366171
],
[
6.56172533,
1.09965616,
1.56148668
],
[
1.04665425,
1.59954094,
10.54276675
],
[
2.7576655,
0.24994313,
1.56153522
],
[
4.85071408,
2.44925398,
10.54271821
],
[
1.04664268,
0.24994221,
7.61361317
],
[
6.56173689,
2.4492549,
4.49064016
],
[
2.40810098,
0.95043316,
6.17670778
],
[
5.2002786,
1.74876389,
5.92754555
],
[
1.39613802,
0.95044412,
0.12462009
],
[
6.21224161,
1.74875294,
11.97963288
],
[
5.20026703,
0.39916521,
0.12458078
],
[
2.40811255,
2.30003179,
11.97967219
],
[
6.21223004,
0.39915431,
6.17674704
],
[
1.39614943,
2.30004275,
5.92750629
],
[
0.27644338,
1.64180478,
3.26966076
],
[
7.3319362,
1.05739222,
8.83459252
],
[
4.08063153,
1.0573672,
2.78250436
],
[
3.52774805,
1.64182985,
9.32174876
],
[
0.27643181,
0.29220615,
2.78246572
],
[
7.33194777,
2.4069909,
9.3217874
],
[
3.52773653,
0.29223117,
8.8346311
],
[
4.08064305,
2.40696583,
3.26962212
]
] |
[
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_4235"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1191171948093978640321832
|
1191171948093978640321832232283228128878686047078354580247346698515339654277705327418445066802252349222617233654220486004292556604053604859250812696760606
| 2025-04-16T20:36:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.542743
|
[
[
-0.13889127,
-0.14240344,
204.66282814
],
[
0.13889127,
0.14240344,
-204.66282814
],
[
0.05144394,
0.13097139,
-63.96848654
],
[
-0.05144394,
-0.13097139,
63.96848654
],
[
-0.05667724,
-0.00705237,
-35.68255961
],
[
0.05667724,
0.00705237,
35.68255961
]
] |
[] | null | null | null | null | null | null | 204.662925
| 101.438057
| null |
CO_9014660471242707382946856
|
9014660471242707382946856217254520452929389953571592199220448744645613081411147126031211609338265044868794699324938192929632008919338217078395506281282423
|
6264550903153983697662592456422509879245810386831555533416271051499951790772221872961112324678615062745922866666532249552649894491554774526311509523013021
|
[
[
4.46109274,
0,
0
],
[
-0.00000765,
3.29732961,
0
],
[
-2.23057368,
-1.64870793,
5.06469213
]
] |
[
[
-0.00019265,
2.47311862,
1.26617274
],
[
2.23070386,
-0.82449695,
3.79851864
],
[
0.00004653,
0.8243246,
0.82499682
],
[
2.23046451,
0.82429702,
4.23969455
],
[
-0.00001997,
-0.82432143,
3.35734272
],
[
2.23053095,
2.47294294,
1.7073487
]
] |
[
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_6842"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1192790135501961637650045
|
11927901355019616376500453530591503838771711479408750038714979105975448918434657518249883809869716396530031101897519744276874630742010774378947876214414491
| 2025-04-16T18:45:21
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.855295
|
[
[
28.7772304,
8.17168616,
-49.50460845
],
[
-5.59355237,
-0.99131705,
20.64496837
],
[
-43.01939474,
-28.92892463,
12.00505969
],
[
-30.98368414,
-19.74444972,
16.5833256
],
[
-6.12847788,
-17.07131963,
17.20825875
],
[
-6.0848417,
-21.64840319,
-0.75978054
],
[
36.31474107,
8.3272357,
-23.59667122
],
[
35.15314033,
-28.58683914,
30.06652111
],
[
3.04029034,
65.613177,
-43.21527808
],
[
-27.2076314,
-1.57377568,
-57.06904124
],
[
-66.93439918,
-48.50353857,
-25.21068274
],
[
42.72914504,
1.54647586,
13.84191832
],
[
8.28543955,
48.82171069,
-13.55433424
],
[
-7.36647839,
42.05801484,
1.42458572
],
[
24.88885858,
-11.98365086,
33.31433663
],
[
-41.21630735,
-32.44577722,
15.73082961
],
[
29.91514852,
8.65796615,
4.36842503
],
[
-4.99242075,
-11.52101159,
-28.55157753
],
[
0.88446202,
-30.53798286,
78.51206704
],
[
-42.09635487,
-19.60784639,
67.33465934
],
[
8.08297269,
21.42445049,
11.29006964
],
[
10.63763394,
-19.39513689,
20.56040381
],
[
-12.23728901,
33.26865062,
30.56903949
],
[
-10.34543916,
26.16970478,
-56.62811148
],
[
-8.25255677,
-42.96706208,
-2.49821476
],
[
-25.36430136,
-76.04931661,
4.88918973
],
[
-4.4593282,
-4.72200542,
-13.37769779
],
[
28.67131988,
6.08987908,
1.52764177
],
[
6.23954469,
-54.70997653,
-12.26905232
],
[
7.10224114,
1.27932808,
-4.84092217
],
[
-3.58546556,
7.75567741,
-2.46363889
],
[
-43.91003456,
4.59778572,
-20.67533246
],
[
-23.76286204,
14.70854681,
19.45871956
],
[
11.23946517,
11.40574715,
-31.84314135
],
[
46.88239766,
-0.66512029,
-43.54169879
],
[
1.40324709,
0.01014468,
-28.88030713
],
[
28.73942209,
23.64918566,
25.59811166
],
[
8.99344716,
18.28562392,
-39.13708181
],
[
-4.31878602,
16.65288307,
26.60332339
],
[
-1.44098521,
-18.65661117,
-26.62307395
],
[
-16.46952322,
30.85698766,
-5.30700369
],
[
44.81926384,
24.54877394,
-31.63099159
],
[
-35.83789227,
-7.82955877,
49.39454928
],
[
27.45172651,
31.04511874,
17.88192151
],
[
-40.83395799,
31.43971187,
34.08939718
],
[
72.19081935,
11.75516475,
8.28093389
]
] |
[] | null | null | null | null | null | null | 86.419822
| 46.158861
| null |
CO_2127995595058556680330372
|
2127995595058556680330372732182847611614319998487416375061000423735619947260403191762092198066739747059038027950477766378444897797723145883462561847150224
|
13378507495079297513159576379256924855790459748671642081676588251652459014222869216052296674752950660026060942200848116407228237216863750537495359799435799
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.89772646,
4.79193247,
6.19519861
],
[
3.764488,
6.84570298,
1.075285
],
[
2.08747645,
0.68513145,
6.0267236
],
[
3.79323598,
2.92946101,
1.27623403
],
[
-1.87106254,
4.83568447,
5.9845586
],
[
-0.03983498,
6.85927902,
1.102198
],
[
-1.93428853,
0.95272247,
6.16577461
],
[
-0.28180498,
3.04205803,
1.206325
],
[
3.83292046,
0.87940845,
8.55825163
],
[
5.71422999,
2.860557,
3.84573899
],
[
4.08880545,
-2.70121253,
8.46961064
],
[
5.666596,
-0.88039399,
3.68363501
],
[
0.04488746,
0.90575444,
8.33391165
],
[
1.81826298,
2.67168301,
3.43357997
],
[
0.03583747,
-2.76987454,
8.41057663
],
[
1.91080402,
-1.14512697,
3.61759798
],
[
1.62790644,
-1.08159353,
5.61123564
],
[
3.632368,
1.05934898,
0.84768502
],
[
-2.06153058,
2.86035745,
5.6186066
],
[
0.062274,
4.86033699,
0.65253799
],
[
-1.80616255,
-0.95127353,
5.7125716
],
[
7.35262499,
1.08195999,
0.62575199
],
[
3.87339644,
2.88146146,
8.83201662
],
[
5.77539801,
4.75401099,
4.19446902
],
[
-3.46181058,
-0.85760555,
8.9369876
],
[
5.956201,
1.06100298,
4.14791402
],
[
0.20327947,
2.81169045,
9.00059661
],
[
1.71257099,
4.46120801,
4.14907699
],
[
-0.17981956,
-0.72228054,
9.01572463
],
[
1.85892898,
0.93192501,
4.11523801
],
[
1.99796845,
0.80489045,
8.04975961
],
[
3.78292999,
2.85658902,
3.325195
],
[
1.98424345,
-2.79506354,
8.06412365
],
[
3.714546,
-1.13163401,
3.63315499
],
[
-1.92218455,
1.14141744,
8.15328065
],
[
-0.12892001,
2.94988302,
3.26610702
],
[
-1.81383255,
-3.10363854,
7.96029261
],
[
-0.09294702,
-1.111873,
3.36255301
],
[
3.85223644,
4.66013346,
6.3660836
],
[
5.57191603,
-0.689058,
1.78743401
],
[
3.90938843,
0.45728445,
6.46131661
],
[
5.50603102,
2.71219697,
1.72475699
],
[
0.11161745,
4.49931443,
6.31787963
],
[
1.82390999,
6.44864102,
1.56760701
],
[
0.17988846,
0.83123247,
6.36178663
],
[
1.53790101,
2.67041102,
1.59732899
]
] |
[
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_7714"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193337617984512654949003
|
11933376179845126549490030830334943941829518661316736232156036452644797736314616072232542855776327726512376177829823022962715353680556899062161274242642841
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.16211
|
[
[
-6.71063555,
1.41504296,
9.38138683
],
[
5.93668033,
6.94720236,
44.63972393
],
[
-6.15511293,
-2.57164115,
7.44918223
],
[
-0.6094994,
4.50616172,
3.06373512
],
[
-8.22914709,
-5.3817384,
-13.71867115
],
[
-15.47665295,
-11.08768686,
6.57280771
],
[
31.41431521,
3.25128579,
-29.82472101
],
[
8.79647265,
-1.30063187,
-15.04735823
],
[
-22.59611209,
18.21211345,
20.57661418
],
[
-17.78224484,
6.10279442,
-15.71983158
],
[
5.44282334,
-20.11634665,
9.54658416
],
[
17.32858886,
-2.79988264,
-9.26999811
],
[
15.33447346,
7.9194475,
18.1621245
],
[
8.52829628,
31.60781266,
-11.44720043
],
[
-15.36012917,
-16.82964551,
10.07054621
],
[
-5.34141847,
-18.26926634,
13.16879435
],
[
-2.08770516,
-12.38464574,
-23.09597192
],
[
-22.3400535,
9.27745621,
-5.39529022
],
[
14.48075323,
2.10286625,
-17.76825901
],
[
37.20519204,
7.26537449,
13.25209983
],
[
0.70667126,
-5.49866818,
-0.28228793
],
[
-13.53389087,
7.20946679,
0.47447705
],
[
-8.95166517,
-9.57685738,
-14.78847999
]
] |
[] | null | null | null | null | null | null | 45.565478
| 23.311279
| null |
CO_8873654409685400553439015
|
8873654409685400553439015568535970877345344774612182718146567604335364635049336315864690804615225750510539559673920800467147884715230891685913579376258423
|
1514686527161980192627115712452850281392699042397218567265649547115387365795588163533454192539733070334975071425968478017580848461147388415623867341302027
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.88251601,
6.64052302,
1.21218098
],
[
3.718235,
2.81892298,
1.08838801
],
[
0.06137398,
6.64642001,
1.17281199
],
[
-0.03310702,
2.79373599,
1.16499202
],
[
5.52960021,
2.89239125,
3.6938748
],
[
5.75529621,
-0.94185978,
3.58344482
],
[
1.87173121,
2.90066425,
3.72238481
],
[
1.9249612,
-0.95515779,
3.63818683
],
[
3.968925,
4.69375702,
0.740363
],
[
4.040377,
0.96411301,
0.85560098
],
[
0.04498398,
4.79292901,
0.76029102
],
[
-0.15221598,
0.92065898,
0.878351
],
[
5.6966902,
4.74749523,
4.01648581
],
[
5.66345221,
0.87229324,
4.08660481
],
[
1.88023625,
4.8092382,
4.04974582
],
[
1.76519322,
0.9851442,
3.98917381
],
[
3.74825322,
2.93788223,
3.32692382
],
[
3.85173224,
-1.01361278,
3.2184898
],
[
0.00070423,
-0.97768577,
3.29206279
],
[
5.68499898,
6.52535198,
1.59150598
],
[
5.79333199,
2.94043202,
1.76710202
],
[
1.95207698,
6.61409098,
1.64177199
],
[
1.88425202,
2.90438801,
1.69027501
]
] |
[
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_6103"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193397919443319817928258
|
11933979194433198179282586151628146808528902574657029251880765722261067516905669800682890481745709430559448771122696459360369470629376377966996246315920126
| 2025-04-16T20:51:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.125972
|
[
[
11.57476441,
-23.64277003,
-5.55764722
],
[
27.84314325,
44.71326951,
63.18445684
],
[
-4.81448985,
-1.68701831,
29.22584901
],
[
-76.27421381,
9.06092678,
9.05100605
],
[
-2.09802453,
-20.6069712,
-34.67029551
],
[
6.57364745,
-3.69044545,
-12.81927879
],
[
43.26355979,
42.60819233,
87.81859318
],
[
-1.75607891,
-39.41790766,
-18.19604975
],
[
-19.20359839,
-7.62653924,
-0.45092042
],
[
-2.73679658,
-44.26939411,
-29.4961593
],
[
1.62855683,
0.49904131,
-1.748537
],
[
14.13804514,
-8.79355504,
3.74713684
],
[
-1.85320206,
11.70127913,
-29.83117147
],
[
-1.42880457,
18.43334419,
-31.79787521
],
[
-14.39986167,
-0.95131904,
19.25667964
],
[
-7.61755595,
-6.95749398,
-2.11443109
],
[
0.67570552,
-1.57828815,
3.17047832
],
[
12.68602653,
32.04123534,
28.24839861
],
[
9.21031239,
9.24073961,
3.58678776
],
[
-3.4215975,
-4.16959605,
-23.51819358
],
[
4.62328034,
9.20801765,
21.70638168
],
[
-8.97763544,
-4.72565066,
29.58672669
],
[
12.36482497,
-9.38910371,
-108.3819282
]
] |
[] | null | null | null | null | null | null | 109.488294
| 37.790666
| null |
CO_9049798020269081683874281
|
9049798020269081683874281993644011243622017056505202711109043190752312431581457211902297463714352775305748447943294871223423780461836853706412454579271999
|
2506254612912144265988838282416583510282563172485109616861670440972004394791183783760955152397666311871719356022271968286932899631293286889488128109484510
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.797775,
6.75392703,
1.16628798
],
[
3.64368398,
2.837031,
1.13700299
],
[
0.02157699,
6.63355598,
1.18278799
],
[
0.15575798,
2.75711799,
1.102851
],
[
5.57944225,
2.86121223,
3.69869481
],
[
5.66804922,
-1.02067777,
3.62485882
],
[
1.89996223,
2.89312421,
3.71814483
],
[
1.8770442,
-0.8396928,
3.6097588
],
[
3.92629802,
4.781976,
0.83248498
],
[
3.98764999,
1.10653101,
0.86851401
],
[
0.16874298,
4.70671202,
0.82115498
],
[
-0.19953401,
0.91286399,
0.73919299
],
[
5.78622022,
4.67409623,
4.13234282
],
[
5.88502422,
0.87294624,
4.09461682
],
[
1.9215262,
4.79283921,
3.99498084
],
[
1.60385623,
1.01090625,
4.07527079
],
[
3.79915324,
2.8482032,
3.23992782
],
[
3.71782023,
6.38748924,
3.07924284
],
[
0.03130724,
-1.12341679,
3.20156179
],
[
5.72147501,
6.72342001,
1.72050098
],
[
5.96824401,
2.82079103,
1.79866199
],
[
1.92074397,
6.928402,
1.44767301
],
[
1.78585802,
2.63949199,
1.965959
]
] |
[
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_6010"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193357590089819786347976
|
11933575900898197863479763304339050117871234596022048605415537904415928579734750398111396267733354280009740443158563498851764675890832532343953366146408635
| 2025-04-16T20:35:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.010183
|
[
[
1.60616158,
-64.44074586,
20.76004396
],
[
-1.60616158,
64.44074586,
-20.76004396
],
[
-16.48359995,
-24.48716437,
5.42638902
],
[
16.48359995,
24.48716437,
-5.42638902
],
[
1.60616158,
-64.44074586,
-20.76004396
],
[
-1.60616158,
64.44074586,
20.76004396
],
[
16.48359995,
24.48716437,
5.42638902
],
[
-16.48359995,
-24.48716437,
-5.42638902
],
[
49.21096549,
57.95005422,
-22.10066704
],
[
-49.21096549,
-57.95005422,
22.10066704
],
[
-9.07923623,
-13.79464425,
36.71255956
],
[
9.07923623,
13.79464425,
-36.71255956
],
[
-49.21096549,
-57.95005422,
-22.10066704
],
[
49.21096549,
57.95005422,
22.10066704
],
[
9.07923623,
13.79464425,
36.71255956
],
[
-9.07923623,
-13.79464425,
-36.71255956
],
[
15.30505414,
60.94388901,
58.82265044
],
[
-15.30505414,
-60.94388901,
-58.82265044
],
[
22.92498863,
49.50472737,
29.20192857
],
[
-22.92498863,
-49.50472737,
-29.20192857
],
[
15.30505414,
60.94388901,
-58.82265044
],
[
-15.30505414,
-60.94388901,
58.82265044
],
[
-22.92498863,
-49.50472737,
29.20192857
],
[
22.92498863,
49.50472737,
-29.20192857
]
] |
[] | null | null | null | null | null | null | 86.072681
| 60.852484
| null |
CO_9910004149172705612296250
|
9910004149172705612296250558172429394869259868239587072168542477432402519972630839269492263266687908645956295658704255184888523494337452507687150931682725
|
3270531445254668035248065051193179678000236233881377814832623062609630400904813603050399311256958687140098519621208566077597262033972921691823055108277553
|
[
[
6.14766311,
0,
0
],
[
2.22202194,
6.15411373,
0
],
[
0,
0,
11.18065465
]
] |
[
[
3.54500043,
3.646922,
4.14794315
],
[
4.82468484,
2.50719156,
7.03271163
],
[
6.2072171,
2.50719366,
1.4423396
],
[
2.16246821,
3.64692009,
9.7383153
],
[
2.43398961,
0.5698653,
1.44238442
],
[
5.93569568,
5.58424839,
9.73827048
],
[
1.05145727,
0.56986303,
7.0326668
],
[
7.31822804,
5.58425071,
4.14798798
],
[
2.72818594,
2.16696799,
5.70540249
],
[
5.64149933,
3.98714557,
5.47525229
],
[
1.91051402,
2.16699281,
0.11511114
],
[
6.45917133,
3.9871208,
11.06554333
],
[
4.53048849,
0.91008875,
0.11507486
],
[
3.83919678,
5.24402482,
11.06557961
],
[
5.34816048,
0.91006391,
5.70543877
],
[
3.02152473,
5.24404966,
5.475216
],
[
1.57491848,
3.74328073,
3.02017376
],
[
6.79476679,
2.41083283,
8.16048102
],
[
4.16764421,
2.41077551,
2.57018917
],
[
4.20204106,
3.74333805,
8.61046542
],
[
0.46390764,
0.6662239,
2.57015344
],
[
7.90577763,
5.48788966,
8.61050115
],
[
3.09103022,
0.66628123,
8.16051662
],
[
5.27865505,
5.48783233,
3.0201381
]
] |
[
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_3626"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193433819183736145239251
|
11934338191837361452392517558865088616629002616646820326149567885197901307660997325612816090003730166535705356914940774831196536914516628999989098550362721
| 2025-04-16T17:18:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.980039
|
[
[
17.73244501,
0.49467551,
-14.22053891
],
[
-35.13944157,
-46.3426239,
63.91854684
],
[
-33.78106905,
46.26308964,
37.28143807
],
[
-25.61861081,
-67.06970807,
40.24607722
],
[
49.20722256,
47.66394377,
-35.28186597
],
[
-4.38680414,
-36.69564224,
-25.14145426
],
[
-49.73880379,
63.82228439,
-72.56654328
],
[
31.06744405,
-40.00275899,
6.86736742
],
[
-4.78752609,
-5.93502915,
7.1430087
],
[
19.14543786,
50.74079723,
52.50534867
],
[
24.49989059,
-27.21795104,
-22.9207559
],
[
-72.77842011,
27.58250198,
30.8815726
],
[
-41.73351117,
-34.2056132,
-1.66091497
],
[
-18.33895687,
-0.4921288,
24.64123061
],
[
12.64121509,
49.24378541,
15.55444513
],
[
15.54922599,
-20.56178207,
-62.67549481
],
[
-22.72322138,
-35.11476547,
-9.9447662
],
[
-0.21709625,
45.91090818,
-58.97670281
],
[
44.74774742,
-12.78485665,
34.03157244
],
[
-1.44901012,
21.08018918,
-27.68712514
],
[
-44.14080154,
-28.62392662,
3.31311251
],
[
19.10313096,
34.2536432,
12.42467859
],
[
56.89063469,
1.83401123,
-22.32531907
],
[
64.24887865,
-33.84303536,
24.59307462
]
] |
[] | null | null | null | null | null | null | 108.68825
| 58.406523
| null |
CO_1250995366845144093636950
|
1250995366845144093636950592332703310927914138308280199921847437817999466791342966342546024367673585350756112300395482353464538400167135082496222446665585
|
5762478411238819749499954336718794396056544897971906397917261864107858081079744098644764695658956583818477310685696446989612932573183213923551103668944219
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44299299,
7.02765698,
2.44208199
],
[
4.44348502,
2.19730799,
2.31084598
],
[
1.45350602,
6.932314,
2.28849999
],
[
1.41225999,
2.54310802,
2.04335202
],
[
2.87026799,
4.60972002,
0.10170702
],
[
2.99215899,
9.21524398,
4.64709898
],
[
5.84480199,
4.5658,
0.11979599
],
[
0.02121599,
0.110483,
4.61871799
],
[
4.36878101,
5.53648798,
0.87426998
],
[
4.495312,
0.87503702,
0.77389802
],
[
1.41222199,
5.55637599,
1.00109101
],
[
1.79614702,
0.99030903,
0.81687298
],
[
4.75071898,
8.526093,
3.67834398
],
[
4.493531,
3.72552299,
3.65316499
],
[
1.47413102,
8.13963401,
3.805523
],
[
1.41262697,
3.68278499,
4.02279699
],
[
3.006712,
6.20446001,
3.36666599
],
[
3.178602,
1.25954298,
3.31048901
],
[
5.84614298,
5.994619,
3.05792498
],
[
0.214901,
1.44519402,
3.150589
],
[
3.184335,
8.02932802,
1.44639198
],
[
2.99400598,
3.09625901,
1.36348599
],
[
5.83893601,
7.95397201,
1.49670001
],
[
5.68966902,
3.321711,
1.41884698
]
] |
[
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_283"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193936538331120739523859
|
11939365383311207395238596191932466471469817291887622892133692766738487601704182265583298640733681273507928162891256951593901799796616763491153809776381131
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.639824
|
[
[
6.28506961,
14.09650097,
19.02191776
],
[
4.36289785,
-26.49073138,
-50.9486231
],
[
-3.88191402,
33.28927576,
29.4650956
],
[
-5.39785788,
-10.61473501,
-39.49159991
],
[
-8.33621899,
-11.78831338,
10.83736524
],
[
-26.69018295,
11.16156822,
10.76122397
],
[
10.04758442,
-7.44237476,
8.8512957
],
[
27.00529052,
8.00150752,
11.42405633
],
[
-15.18154084,
-2.74110632,
-0.91546286
],
[
-28.59643823,
-13.03130256,
-15.0237246
],
[
-2.32439088,
-17.00906623,
-23.36073408
],
[
5.69375395,
20.91494967,
15.25028687
],
[
-13.32142627,
-11.65732811,
-27.36425823
],
[
5.87535757,
30.32910037,
31.24155475
],
[
48.45083528,
-14.20140386,
-29.58823093
],
[
-19.56050212,
1.40872529,
5.645983
],
[
11.23588306,
1.42771312,
4.84878599
],
[
-1.8020169,
-25.74332739,
52.54910376
],
[
-12.03649429,
-30.39749646,
14.25003523
],
[
-12.32318284,
22.02578512,
-35.17559163
],
[
-5.81689636,
-17.69639972,
9.59900064
],
[
20.22459381,
29.34743819,
-13.74797863
],
[
9.28655842,
8.0399172,
18.73296931
],
[
6.80124484,
8.77109694,
-6.86246284
]
] |
[] | null | null | null | null | null | null | 58.543783
| 32.010681
| null |
CO_1673583536658358128013275
|
1673583536658358128013275901906596746537758049663869726228297242452651903274610668779419413918615749443013703625819575484554436084009919530953931288788957
|
7022503299931932388142811978514530276625355167936492897940750931273683436613250138593417202845326226969491706749668232627916205620721516996804479051160807
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43357199,
6.958575,
2.20966401
],
[
4.45281298,
2.406663,
2.39073502
],
[
1.49394802,
6.89411502,
2.23452201
],
[
1.45414299,
2.25932502,
2.42745299
],
[
2.96404598,
4.63983999,
0.02999699
],
[
3.012298,
0.05491299,
0.028674
],
[
5.92795299,
4.65803797,
4.552038
],
[
5.89699702,
9.25969502,
0.000603
],
[
4.54362398,
5.52344498,
0.89184703
],
[
4.50984199,
0.95969702,
1.00529199
],
[
1.50650101,
5.57322299,
0.93287001
],
[
1.48806299,
0.81840098,
0.98009897
],
[
4.427052,
8.42308902,
3.81817499
],
[
4.44341501,
3.76750802,
3.675292
],
[
1.34817498,
8.43028398,
3.80782
],
[
1.58448898,
3.79599299,
3.73016202
],
[
2.92333198,
6.0694,
3.196374
],
[
2.990993,
1.44160901,
3.11716601
],
[
0.047732,
6.15172199,
3.23454101
],
[
0.040529,
1.49039301,
3.43148099
],
[
3.01297598,
7.928945,
1.40389899
],
[
2.90059101,
3.18995301,
1.40233199
],
[
5.859239,
7.76652902,
1.33035801
],
[
0.000769,
3.21796999,
1.42718797
]
] |
[
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_95"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193642897881067853752232
|
11936428978810678537522321305925433441761900221323629848465684575289708509029094526095106268585847698004321707647771019169367244963078799424645762771476539
| 2025-04-16T20:29:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.547454
|
[
[
8.21945004,
21.01457763,
-6.8385073
],
[
40.11831731,
-4.48129677,
-8.17174929
],
[
-16.97478424,
25.51694009,
-14.08860913
],
[
-37.51402413,
0.76296373,
-1.03479241
],
[
38.29182024,
-25.13493359,
-18.14867064
],
[
32.81754816,
-3.31638658,
11.88167946
],
[
-33.0149918,
-23.3794283,
-13.50310718
],
[
-39.40285841,
23.45274993,
28.07296572
],
[
-17.23679696,
18.43286854,
2.28564513
],
[
-16.43356202,
-3.81940184,
2.06167175
],
[
-2.20556529,
32.12159519,
25.75801284
],
[
-0.62330319,
11.5323386,
22.5879963
],
[
-2.66115927,
-9.45177697,
-24.62103215
],
[
9.97863567,
-8.20821418,
-47.06619833
],
[
35.39312135,
-20.73417164,
7.83319666
],
[
25.79805983,
16.39434769,
6.52483403
],
[
-15.63914275,
18.07122813,
-2.41874337
],
[
20.16708391,
-29.26234901,
3.13460092
],
[
23.90448887,
-9.27601509,
-5.80875253
],
[
-23.40096992,
-6.25329243,
13.64853979
],
[
-45.71454212,
-18.59433002,
37.06003236
],
[
-0.22847224,
2.97020115,
3.79448791
],
[
16.36164695,
-8.35820851,
-22.94348693
]
] |
[] | null | null | null | null | null | null | 61.717214
| 34.076887
| null |
CO_4341313986751056332342719
|
434131398675105633234271986058613402599019076103629718171321283998687945622255631545526562909261089364669795099686883779649151764309002753858791841143833
|
5334030151585527166814273525216848104341274972804450916850588631572864918113381475642153483493845546040997781071400759264859304187738793955249938963454836
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52826699,
6.99284098,
2.25874002
],
[
4.422507,
2.29065702,
2.342502
],
[
1.49557202,
6.94160101,
2.28567302
],
[
1.51730501,
2.32763201,
2.29789701
],
[
2.87627801,
4.56590599,
0.08106599
],
[
2.98448799,
0.09425001,
0.03882103
],
[
5.90554101,
4.713162,
0.08935999
],
[
0.06666702,
9.20041299,
4.43343298
],
[
4.45560799,
5.52136801,
1.042105
],
[
4.46182699,
0.95409102,
0.89606901
],
[
1.49717701,
5.491319,
0.95884801
],
[
1.45675702,
0.90396799,
0.81657998
],
[
4.40589999,
8.37699398,
3.804073
],
[
4.38946401,
3.79807398,
3.94929802
],
[
1.43564502,
8.47291799,
3.53775402
],
[
1.400164,
3.69425697,
3.77330002
],
[
2.98041703,
1.34353701,
3.20039601
],
[
5.89487999,
6.23248,
3.35301501
],
[
5.854099,
1.45389502,
3.25924798
],
[
3.02133597,
7.81806803,
1.389437
],
[
3.06113598,
3.26045101,
1.38024101
],
[
0.04487598,
7.81046502,
1.32050198
],
[
5.88543301,
3.36350701,
1.61251802
]
] |
[
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_958"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1191894930197354735420658
|
11918949301973547354206581657994257572369072529596286125052175232169117745463572760693095642560616069722873381754985921661529402585656820430785729524366651
| 2025-04-16T17:31:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,932.043654
|
[
[
0.61357131,
-59.98569937,
22.32247848
],
[
-0.61357131,
59.98569937,
-22.32247848
],
[
-12.34047785,
-19.42757177,
1.57756051
],
[
12.34047785,
19.42757177,
-1.57756051
],
[
0.61357131,
-59.98569937,
-22.32247848
],
[
-0.61357131,
59.98569937,
22.32247848
],
[
12.34047785,
19.42757177,
1.57756051
],
[
-12.34047785,
-19.42757177,
-1.57756051
],
[
48.35097657,
56.45330118,
-20.05151851
],
[
-48.35097657,
-56.45330118,
20.05151851
],
[
-13.67546872,
-6.26632641,
31.38350349
],
[
13.67546872,
6.26632641,
-31.38350349
],
[
-48.35097657,
-56.45330118,
-20.05151851
],
[
48.35097657,
56.45330118,
20.05151851
],
[
13.67546872,
6.26632641,
31.38350349
],
[
-13.67546872,
-6.26632641,
-31.38350349
],
[
13.60497354,
50.78183064,
50.45255545
],
[
-13.60497354,
-50.78183064,
-50.45255545
],
[
22.63494165,
45.07792521,
22.82900591
],
[
-22.63494165,
-45.07792521,
-22.82900591
],
[
13.60497354,
50.78183064,
-50.45255545
],
[
-13.60497354,
-50.78183064,
50.45255545
],
[
-22.63494165,
-45.07792521,
22.82900591
],
[
22.63494165,
45.07792521,
-22.82900591
]
] |
[] | null | null | null | null | null | null | 76.986074
| 54.516337
| null |
CO_1267115521095893025462596
|
12671155210958930254625965690473912516812853798936236982987965215049811411587614189998151152336963682642245317389599998313941035652229804536055101681454840
|
2644186855149006912861735949574899170695985219336124772628755077058411472972310670109869815324906810596547180503704525827109353679848243098003281111364377
|
[
[
6.07104545,
0,
0
],
[
1.89580387,
6.17705282,
0
],
[
0,
0,
10.99295405
]
] |
[
[
3.32391357,
3.66051581,
4.07830755
],
[
4.64293566,
2.51653715,
6.91464656
],
[
6.0082374,
2.51653927,
1.41812559
],
[
1.95861193,
3.66051392,
9.57482865
],
[
2.37601177,
0.5719895,
1.41816966
],
[
5.59083748,
5.60506364,
9.57478457
],
[
1.01071,
0.5719872,
6.91460249
],
[
6.95613925,
5.60506595,
4.07835162
],
[
2.58906896,
2.17504535,
5.60962031
],
[
5.37778028,
4.00200767,
5.3833338
],
[
1.78158642,
2.17507027,
0.11317864
],
[
6.18526289,
4.0019828,
10.87977516
],
[
4.42987845,
0.91348118,
0.11314298
],
[
3.53697078,
5.26357184,
10.87981083
],
[
5.23736106,
0.91345631,
5.60965598
],
[
2.72948812,
5.26359678,
5.38329814
],
[
1.37371051,
3.75723373,
2.96947114
],
[
6.59313872,
2.41981929,
8.02348297
],
[
3.99876069,
2.41976169,
2.52704087
],
[
3.96808854,
3.75729133,
8.46591305
],
[
0.42580863,
0.66870725,
2.52700576
],
[
7.54104055,
5.50834578,
8.46594817
],
[
3.02018672,
0.66876484,
8.02351802
],
[
4.94666252,
5.50828818,
2.96943603
]
] |
[
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_3592"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1191879118946211499260534
|
11918791189462114992605341071529896376083885958212147911413079282718476533433734127811153871461549307065561481419401454713760146769942993098740007091959552
| 2025-04-16T18:07:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,946.304195
|
[
[
9.4940066,
11.79391757,
-5.64661267
],
[
-9.4940066,
-11.79391757,
5.64661267
],
[
9.50335371,
-11.79668796,
5.6466475
],
[
-9.50335371,
11.79668796,
-5.6466475
],
[
9.4940066,
11.79391757,
5.64661267
],
[
-9.4940066,
-11.79391757,
-5.64661267
],
[
-9.50335371,
11.79668796,
5.6466475
],
[
9.50335371,
-11.79668796,
-5.6466475
],
[
30.58375296,
5.92238701,
0.57768711
],
[
-30.58375296,
-5.92238701,
-0.57768711
],
[
-30.57159328,
5.9099895,
0.56834
],
[
30.57159328,
-5.9099895,
-0.56834
],
[
-30.58375296,
-5.92238701,
0.57768711
],
[
30.58375296,
5.92238701,
-0.57768711
],
[
30.57159328,
-5.9099895,
0.56834
],
[
-30.57159328,
5.9099895,
-0.56834
],
[
-24.36528811,
6.39477912,
20.07425662
],
[
24.36528811,
-6.39477912,
-20.07425662
],
[
-24.36183907,
-6.38282244,
-20.07458561
],
[
24.36183907,
6.38282244,
20.07458561
],
[
-24.36528811,
6.39477912,
-20.07425662
],
[
24.36528811,
-6.39477912,
20.07425662
],
[
24.36183907,
6.38282244,
-20.07458561
],
[
-24.36183907,
-6.38282244,
20.07458561
]
] |
[] | null | null | null | null | null | null | 32.210809
| 26.507106
| null |
CO_7220922849134090233639703
|
7220922849134090233639703503915362058383220852508783036201025195773075024942682061675746207136355990984096021220445880732313987847814393923683997867585245
|
254185928934979545484100914349342241798108263188589047838373301152077021181170757183003901210806080512681271258565299613996220613009878122339603638096069
|
[
[
6.55250278,
0,
0
],
[
0.00002579,
4.64922957,
0
],
[
0,
0,
10.18015557
]
] |
[
[
2.37498249,
2.75512912,
3.7767651
],
[
4.17754619,
1.89410045,
6.40339057
],
[
5.65112092,
1.89410207,
1.31327204
],
[
0.90140776,
2.75512772,
8.8668837
],
[
2.37496959,
0.43051445,
1.31331285
],
[
4.17755909,
4.21871529,
8.86684289
],
[
0.90139487,
0.43051271,
6.40334971
],
[
5.65113382,
4.21871702,
3.77680591
],
[
2.07391764,
1.63707279,
5.19485548
],
[
4.47861105,
3.01215683,
4.9853002
],
[
1.20239036,
1.63709152,
0.10481041
],
[
5.35013843,
3.0121381,
10.07534493
],
[
4.47859821,
0.687542,
0.10477736
],
[
2.07393047,
3.96168757,
10.07537798
],
[
5.35012554,
0.68752332,
5.19488847
],
[
1.20240309,
3.96170636,
4.98526715
],
[
0.2380834,
2.82792497,
2.74991401
],
[
6.31444529,
1.82130465,
7.43024167
],
[
3.51434212,
1.8212613,
2.34019621
],
[
3.03818657,
2.82796832,
7.8399593
],
[
0.2380705,
0.50331013,
2.34016366
],
[
6.31445818,
4.14591943,
7.83999179
],
[
3.03817373,
0.50335349,
7.4302741
],
[
3.51435495,
4.14587614,
2.74988152
]
] |
[
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_4408"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1191841303472495164518362
|
1191841303472495164518362475533357121981576148755461372070194031538142923108048978046391899338693271427746448173231940024164868145001876005869401017900950
| 2025-04-16T20:19:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,029.224942
|
[
[
14.86036022,
93.86526983,
9.73663937
],
[
-20.09315384,
-52.10038719,
-18.08672501
],
[
-25.63496132,
-109.77488368,
-37.33861219
],
[
-25.994181,
-3.35516743,
28.16186096
],
[
-24.58190163,
9.30619034,
50.50232018
],
[
-29.58715363,
-40.69263919,
-71.67024322
],
[
7.18856872,
-29.20412535,
-38.79987967
],
[
40.538349,
10.58031288,
5.35208806
],
[
-108.38945623,
17.77381421,
33.3034714
],
[
0.87735386,
-44.88594589,
16.08934969
],
[
-13.66727592,
-51.88561371,
-24.40328527
],
[
-63.21580055,
47.15555535,
76.15618552
],
[
20.53275433,
36.23093217,
-33.70499091
],
[
-16.20182278,
42.05752531,
-8.9904599
],
[
3.53448339,
-5.24106316,
34.66907834
],
[
151.60667231,
2.09598885,
75.33809071
],
[
28.69299456,
-8.9270941,
-13.88318983
],
[
28.66540086,
-21.06105413,
0.14925282
],
[
-3.53576369,
-23.29470266,
6.49582724
],
[
-50.07693628,
-12.4818176,
25.8083373
],
[
13.16232293,
-15.25086049,
-7.61499508
],
[
2.36544551,
31.5634981,
4.12665975
],
[
-17.0223873,
6.36346371,
30.78167198
],
[
0.99192577,
-6.79641047,
-30.43548655
],
[
-52.06404802,
-62.48443904,
26.33872232
],
[
-23.66069471,
8.02588266,
9.62438342
],
[
16.87256793,
-9.38603944,
-6.74519048
],
[
-16.45685306,
-7.71386738,
-14.94467307
],
[
17.35932357,
-62.33620774,
4.48033811
],
[
-1.62698972,
49.12684149,
-113.43002562
],
[
-28.30490115,
63.01908454,
123.44055766
],
[
10.71487346,
-11.61385303,
-32.92391338
],
[
-11.71122788,
24.93157828,
38.39355381
],
[
13.91306412,
6.02610049,
-6.85093283
],
[
125.76937719,
37.42235115,
-54.89672256
],
[
-37.68449666,
0.52539635,
-7.86021648
],
[
-4.27708783,
46.09462504,
39.28137426
],
[
-71.85094451,
-6.15911464,
-39.50324175
],
[
2.22185974,
1.66463695,
-7.38757946
],
[
16.97929698,
1.76537704,
-36.45847378
],
[
66.97015739,
16.78127292,
-31.66212522
],
[
56.83012337,
13.48427281,
38.66019111
],
[
-18.56565901,
-40.07512903,
-85.78360546
],
[
20.01498369,
7.36432352,
42.40322093
],
[
-24.65909924,
27.83194195,
-11.23096461
],
[
28.20053678,
23.66419301,
15.31236529
]
] |
[] | null | null | null | null | null | null | 169.306834
| 60.450262
| null |
CO_3180795950964333238192427
|
3180795950964333238192427687089847421364738165663948432354140054717973519008553377440768814352598007358971366592354363503657117939610269685604413452142609
|
7432126189762423366897944486838175643657185915097697032206595501686560525821966697315079996653045509502321792811868799941972816615311204173163329471941608
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.96197847,
4.30170547,
6.14910362
],
[
3.79384501,
-0.26475098,
1.46531699
],
[
1.96263444,
0.53378146,
6.29955962
],
[
3.57810601,
3.130811,
1.19894901
],
[
-1.82305256,
4.64494544,
5.97181263
],
[
0.02954201,
7.07589799,
1.25040398
],
[
-1.89580856,
0.81361447,
6.04128064
],
[
-0.237385,
3.12372902,
1.11444099
],
[
4.06480943,
1.35209444,
8.48908965
],
[
5.69752302,
2.76901299,
3.58427902
],
[
4.03678447,
-2.44475656,
8.43094963
],
[
5.69481802,
-1.18634099,
3.46168998
],
[
-0.04940854,
1.22517747,
8.43393361
],
[
1.90484802,
2.140176,
3.478056
],
[
0.19060647,
-2.64144656,
8.47004763
],
[
1.62922298,
-1.32100602,
3.44564299
],
[
1.60591246,
-1.49098357,
5.82232863
],
[
3.50830001,
1.36940902,
0.67512799
],
[
-1.80066355,
2.76612543,
5.53340362
],
[
0.42305599,
5.00642901,
0.75362
],
[
-2.01839258,
-1.03933957,
5.64310862
],
[
7.31111902,
1.16105902,
0.647487
],
[
-3.45423556,
3.12410643,
8.8755026
],
[
5.70357199,
4.63792897,
4.03817901
],
[
4.10709746,
-0.63450855,
8.83309561
],
[
5.88085198,
0.81049301,
3.99571401
],
[
-0.13005457,
2.92971243,
9.3924566
],
[
1.920097,
3.815704,
4.40642599
],
[
-0.08582154,
-0.42285654,
9.02390962
],
[
1.81852101,
0.46645498,
4.49592299
],
[
1.89199145,
1.34632445,
7.82714061
],
[
3.73023002,
2.51483598,
3.30891
],
[
2.05970047,
-2.98093954,
8.11464261
],
[
3.65696702,
6.32628402,
3.14791401
],
[
-1.97229558,
0.86274847,
8.13642561
],
[
-0.07107099,
2.72395,
3.06328502
],
[
-1.79728253,
-2.92745056,
7.90579461
],
[
-0.031545,
-1.12640802,
3.45681202
],
[
3.88542347,
4.55073543,
6.48723862
],
[
5.656767,
6.84233598,
1.69189402
],
[
3.74295546,
0.74016943,
6.58385364
],
[
5.42424001,
3.18126202,
1.292455
],
[
0.12300545,
4.37196745,
6.80667864
],
[
1.790828,
-0.52362798,
1.63211499
],
[
-0.04769856,
0.61953543,
6.58656461
],
[
1.69648702,
2.64897098,
1.58218097
]
] |
[
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_7617"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1191812130255341902196795
|
11918121302553419021967958416434684455633660133162948558280828336038310920698701351717594606114165778096304415374927286423208703195968407331377772183101523
| 2025-04-16T15:18:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.596297
|
[
[
-29.17813412,
-6.68180373,
64.18041942
],
[
14.76253067,
2.12175612,
46.35444072
],
[
9.91507395,
-32.47481912,
-28.89464971
],
[
32.24538142,
-4.41583216,
-20.60941996
],
[
17.37015398,
26.35766117,
-52.30638718
],
[
-19.89673172,
7.18956928,
4.30202979
],
[
27.74848273,
-31.60309719,
3.00729571
],
[
-36.90076765,
9.59828689,
-3.79590127
],
[
26.25056858,
-72.85949372,
-26.69316341
],
[
15.17297714,
11.60443598,
28.69584904
],
[
-35.13332663,
49.29108751,
-3.9119494
],
[
-30.53842369,
-19.92374473,
-10.28754449
],
[
-9.11844375,
-17.37549911,
-27.019801
],
[
-4.13881943,
11.09771263,
38.29205099
],
[
39.76942435,
22.78460727,
-6.36653506
],
[
30.85427985,
-3.73105219,
-10.14996862
],
[
7.8499039,
-2.82230591,
-1.04996738
],
[
0.0215487,
48.28781377,
-37.20434549
],
[
6.37185924,
72.36863814,
-9.66810341
],
[
9.91140069,
48.92850967,
13.63922071
],
[
-5.39258976,
-19.97415328,
-56.33700108
],
[
-5.41979842,
-67.68814885,
-25.00050608
],
[
17.82115141,
83.44299686,
36.75374698
],
[
12.94325359,
-31.91237011,
13.35225922
],
[
-21.37679165,
-18.30610892,
0.05623641
],
[
-6.64981647,
-24.26121789,
-6.11494702
],
[
14.92857454,
30.86560714,
2.48748232
],
[
-19.44665076,
-73.58240337,
-8.68658817
],
[
-7.15108939,
-44.29537854,
35.66751063
],
[
-7.31625189,
-1.69877907,
9.97019796
],
[
-5.79733436,
7.98520599,
17.68421229
],
[
5.65537882,
18.84935322,
-9.0100706
],
[
-4.73838396,
-18.67524933,
60.8559731
],
[
-12.33068991,
39.16769081,
13.56315645
],
[
9.45654142,
3.88709833,
34.24943142
],
[
31.41395847,
25.54795509,
-2.0290687
],
[
-4.43763964,
-19.2950613,
53.70475772
],
[
-17.77536744,
-8.69967821,
-10.66873247
],
[
41.68515953,
-12.02273948,
21.96369282
],
[
14.24003069,
-4.82850371,
-27.86597932
],
[
-86.90162607,
12.3092321,
12.42702938
],
[
-38.02807252,
4.35016455,
-23.91005088
],
[
-13.49892315,
-33.59490371,
17.33204498
],
[
-11.17554671,
1.31905316,
-15.43503885
],
[
24.06607606,
34.5917757,
-9.76114758
],
[
21.88752379,
-1.22388216,
-95.76217799
]
] |
[] | null | null | null | null | null | null | 98.239281
| 46.616847
| null |
CO_5273085379867671989077883
|
527308537986767198907788300765545165790831780011774726994566014293695299090720655240362805171187696037227973545292581050924573402480331731541702906811540
|
10482487779658651957984286488774547976554296106084389576317161123277845559153650028873347293543652893412443040425978630432377763329499843354590729088095731
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.96557846,
5.15953947,
5.83515964
],
[
3.79260298,
6.47708101,
1.21845099
],
[
1.77553546,
1.21350144,
6.2196076
],
[
3.72241,
2.554152,
1.34335899
],
[
-1.88679657,
4.68376144,
5.99473262
],
[
0.058955,
6.5117,
1.25458999
],
[
-2.04274854,
1.00900242,
6.09895461
],
[
0.09699501,
2.64556901,
1.19446402
],
[
3.71509545,
0.90700944,
8.55558061
],
[
5.69062001,
2.885455,
3.54627399
],
[
3.82173043,
-3.02430656,
8.37449965
],
[
5.827069,
-0.80888198,
3.77797202
],
[
-0.11184653,
0.82664345,
8.47623064
],
[
1.84260101,
3.095353,
3.65645001
],
[
-0.06221754,
-3.06321157,
8.4145816
],
[
1.947252,
-0.57047101,
3.691789
],
[
1.88799446,
-0.61976054,
5.59651562
],
[
3.75311598,
0.687989,
0.90898602
],
[
-1.81603456,
2.78606546,
5.67455863
],
[
-0.06361901,
4.51509201,
0.75808202
],
[
-1.91969753,
-0.87377456,
5.83766662
],
[
0.20698202,
0.86691902,
0.77947999
],
[
3.57905345,
2.65598846,
8.83469764
],
[
5.771959,
4.86430502,
4.02254198
],
[
4.00687944,
-1.12228853,
8.89612062
],
[
5.59411401,
1.02668599,
4.059562
],
[
-0.13667754,
2.68416746,
8.83340264
],
[
1.96916798,
5.09685001,
3.98475899
],
[
-0.03795857,
-0.89811254,
9.06468262
],
[
2.12001101,
1.30671702,
4.16479302
],
[
1.88920644,
0.79263846,
8.05812463
],
[
3.804364,
2.95014899,
3.25034299
],
[
1.92504947,
-2.87732457,
7.76184262
],
[
3.91448499,
-1.163848,
3.14001101
],
[
-1.98203858,
0.89620443,
8.04324162
],
[
-0.04290998,
2.70554299,
3.33598202
],
[
-1.89839957,
-2.91475756,
7.86156163
],
[
0.14567398,
-0.58387798,
3.26500998
],
[
3.72874547,
4.73758046,
6.2123366
],
[
5.83896802,
6.54337602,
1.76289802
],
[
3.84227346,
1.08412247,
6.45769164
],
[
5.78959901,
2.61758299,
1.68274899
],
[
0.03199443,
5.03046446,
6.33563665
],
[
1.95241698,
6.37458499,
1.64885202
],
[
-0.03944355,
0.82902845,
6.53055464
],
[
1.86833098,
2.73945701,
1.89608098
]
] |
[
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_7585"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1192014674875674389442225
|
11920146748756743894422258342165614724538483729138409246335310656789961274027990492216351454412680612982062431906064960112870503199948855604091305275153516
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.790857
|
[
[
12.03130997,
-12.50113469,
-0.58351498
],
[
5.70042128,
21.14117615,
12.12832809
],
[
-11.96532046,
-13.45969495,
-3.65974557
],
[
-10.46418775,
-0.5406135,
5.44214469
],
[
27.61849802,
0.55459227,
9.53902103
],
[
-7.98800468,
3.11811762,
-22.47416617
],
[
-28.15303168,
2.94653269,
14.61806324
],
[
9.19928633,
-15.76665802,
-13.40686567
],
[
-10.86861071,
12.32854919,
7.27214006
],
[
-12.15791557,
-0.18822932,
-19.19930961
],
[
16.48634939,
5.12356684,
-15.36615295
],
[
-4.97408327,
2.692048,
-4.20415805
],
[
-2.75835942,
25.27601456,
10.32563962
],
[
-20.7800465,
-5.13078711,
-21.50630071
],
[
1.39874143,
37.72985396,
35.11424764
],
[
30.68052617,
-11.36278962,
-16.92364098
],
[
7.07238073,
-23.35484309,
17.49221881
],
[
27.57340658,
21.39962065,
-2.42678216
],
[
-13.29759672,
-14.02992369,
-31.38921951
],
[
-26.5879944,
-27.00846691,
50.64005007
],
[
-11.46866504,
-15.3122042,
-3.82052839
],
[
18.6173269,
7.45449226,
-25.90767818
],
[
9.96970135,
5.56891138,
-4.19371242
],
[
-4.88411045,
-6.67814462,
22.48991476
]
] |
[] | null | null | null | null | null | null | 63.251825
| 27.121966
| null |
CO_1040907250754051938661557
|
10409072507540519386615572421359337156794565973746716686654453488502174599427741040457239078378056184946204018580304823649089358769635138981447567737360059
|
4757582665049398447852324137965274348135951202025616286835405760789713333638944699282487432511643079032250914263478270074281654447018584510221748818516404
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.40773301,
7.00520801,
2.35661701
],
[
4.49399001,
2.25785502,
2.32160802
],
[
1.49127102,
7.021549,
2.34129701
],
[
1.492572,
2.39324999,
2.27675898
],
[
2.955622,
4.63173998,
0.03087501
],
[
2.95774803,
9.26724199,
4.63211803
],
[
0.03529602,
4.71500798,
4.604276
],
[
5.91973502,
9.28453201,
0.08171402
],
[
4.40270699,
5.50651702,
0.91315498
],
[
4.497463,
0.89134298,
0.88906101
],
[
1.43903302,
5.47685801,
1.02386902
],
[
1.50166602,
0.87237097,
0.821043
],
[
4.484916,
8.32690899,
3.72969
],
[
4.46284401,
3.68935198,
3.81589101
],
[
1.51554502,
8.29880402,
3.67263701
],
[
1.38320901,
3.75594999,
3.75690399
],
[
2.94763301,
6.115828,
3.18863002
],
[
2.86149899,
1.28482802,
3.16523001
],
[
0.06005701,
6.21092999,
3.40068801
],
[
0.06487401,
1.39489901,
3.00373199
],
[
3.03973399,
7.97127701,
1.44184999
],
[
2.93806999,
3.24659398,
1.492435
],
[
5.90052002,
7.857969,
1.36924598
],
[
5.90538802,
3.204278,
1.33410099
]
] |
[
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_375"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1192426943467756824742812
|
11924269434677568247428124774762486475502191626758257674987236266285961705305770484271565169505734254561432773190459788059107972728851584786958067971613672
| 2025-04-16T17:52:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.624142
|
[
[
-0.00276359,
0.00276359,
0
],
[
0.00276359,
-0.00276359,
0
],
[
-0.00912316,
-0.03638081,
-18.53961146
],
[
0.00912316,
0.03638081,
18.53961146
],
[
-0.03638081,
-0.00912316,
-18.53961146
],
[
0.03638081,
0.00912316,
18.53961146
]
] |
[] | null | null | null | null | null | null | 18.539649
| 12.361069
| null |
CO_1576962019425593041426422
|
1576962019425593041426422001883524408528207569793646172640106276992588319274141504647345485338582866645669485865029913740766462283615452353102237268722905
|
13129558253750971633170079819243311532964777948683563375373666969036276028343276343786226628562100200403082341329482352211966293526484753247568389778942737
|
[
[
4.01232136,
0,
0
],
[
-0.00000893,
4.01232136,
0
],
[
-2.00619215,
-2.00619661,
5.12061441
]
] |
[
[
-0.00017669,
3.00939299,
1.28015346
],
[
2.00629686,
-1.00326835,
3.84046061
],
[
0.00004008,
1.00307352,
0.83410619
],
[
2.00607998,
1.003051,
4.28650794
],
[
-0.00002266,
-1.00305611,
3.39441334
],
[
2.00614267,
3.00918058,
1.72620079
]
] |
[
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_7239"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1192117375461549494028066
|
11921173754615494940280666396497760925625029365118693184054588290436257054764212784854756956924609718310374098203674640465518607498782573580691354970422687
| 2025-04-16T18:24:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.614305
|
[
[
-43.50692699,
28.79825419,
24.63216324
],
[
12.02315227,
-27.41866195,
-17.25277658
],
[
64.06407061,
11.62637625,
-17.71353391
],
[
-14.75004908,
-17.12080462,
4.58872541
],
[
3.88338343,
2.55324081,
-15.26950573
],
[
-10.89791847,
3.78493781,
14.64089931
],
[
-8.93225746,
-11.90154894,
-19.27142767
],
[
7.29001576,
0.09874631,
-39.99136885
],
[
-3.38853295,
-9.22128266,
21.49894765
],
[
-2.74571701,
-14.428106,
55.76893401
],
[
-5.59649774,
8.66196813,
10.6663259
],
[
3.80569601,
-10.66288366,
-23.04674571
],
[
-6.16162652,
5.73367496,
-0.49154811
],
[
-5.3441192,
3.36056155,
10.76317612
],
[
-3.66542649,
-36.04378015,
-18.6632717
],
[
-9.16212864,
39.01260332,
-24.52993985
],
[
2.71010575,
9.35966317,
53.12697972
],
[
39.07007105,
-8.29540246,
3.99342165
],
[
38.08698163,
15.13740805,
-7.69116411
],
[
-15.25530302,
-3.87868185,
8.6158832
],
[
-40.23754182,
-9.04566772,
8.88534694
],
[
11.0776962,
12.83823886,
-15.98963792
],
[
11.06193346,
-6.01312936,
-10.41042104
],
[
-23.42906024,
13.0642833,
-6.85945435
]
] |
[] | null | null | null | null | null | null | 67.477011
| 32.340666
| null |
CO_9280823473303021251265106
|
9280823473303021251265106044106829416521137461687539810746056263258554088984867431947862804068257012824190608744145099371865029716518766365131444245463764
|
5507105532995121845255037429659099765117954771435397816620874577146697036102841444014198497729335067980998590985885547741384954831999736973746559807892335
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.866697,
6.70115202,
1.14035099
],
[
3.81339202,
2.94081499,
1.21170202
],
[
-0.08428502,
6.58685799,
1.24846201
],
[
0.02460198,
2.80019899,
1.24669398
],
[
5.6880662,
2.75880521,
3.67881283
],
[
5.69240122,
-1.01086179,
3.65777581
],
[
1.93452423,
2.91753124,
3.65148882
],
[
1.88752524,
-0.86009078,
3.63485783
],
[
3.89222001,
4.82225501,
0.719622
],
[
3.83477798,
0.999882,
0.63750999
],
[
-0.046078,
4.67834298,
0.78780199
],
[
-0.07083598,
0.948919,
0.85407001
],
[
5.65730523,
4.71376023,
4.06433079
],
[
5.7210232,
0.87645823,
4.0570328
],
[
1.98138922,
4.8243342,
4.0426568
],
[
1.9497132,
0.96021921,
4.12162682
],
[
3.7584312,
2.72489723,
3.09421982
],
[
3.74150922,
-0.86904176,
3.12013982
],
[
-0.07582475,
2.72705024,
3.2757618
],
[
-0.0179008,
-0.99414879,
3.20751879
],
[
5.73520499,
6.74017201,
1.61654098
],
[
5.66235099,
2.774281,
1.70260801
],
[
1.84871099,
6.71842198,
1.58727298
],
[
1.911551,
2.80337998,
1.65033398
]
] |
[
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_4910"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1192882103541396636662709
|
11928821035413966366627090538112585678891477904904541349749525947746521346881642832516766088921428236812686883087562667796258652229796968828922145789451767
| 2025-04-16T17:11:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.771355
|
[
[
17.14685217,
1.39538328,
18.59254577
],
[
42.04071302,
56.13605261,
-72.64800166
],
[
5.97308944,
-15.03852868,
-6.41802798
],
[
-5.95385643,
37.56555215,
9.13563373
],
[
-13.98586084,
15.56165152,
-27.4421764
],
[
-4.09860454,
-31.30254199,
60.10650513
],
[
-42.60653434,
12.62544528,
-62.91123603
],
[
3.16015159,
-13.61876346,
25.60328889
],
[
-11.00319932,
-10.2750561,
-7.41468336
],
[
-21.47571266,
20.22553152,
-67.47224909
],
[
-3.42239507,
-7.03264149,
-9.51695477
],
[
34.21601693,
4.34734491,
-3.29455815
],
[
-26.78666935,
-3.85932285,
74.67213802
],
[
7.34147358,
-9.97948221,
3.87570819
],
[
-17.05876837,
8.6159251,
29.08730061
],
[
18.40489033,
-24.94444437,
-21.46228684
],
[
-5.68511325,
0.6698148,
25.10536706
],
[
4.42615153,
33.292718,
20.98742475
],
[
27.39370585,
-81.58087464,
-14.06878128
],
[
12.17609904,
-8.95827672,
21.99135618
],
[
-10.83265658,
36.77514874,
12.84734107
],
[
-9.36976594,
-20.62064928,
-9.35565439
]
] |
[] | null | null | null | null | null | null | 100.977275
| 42.632151
| null |
CO_8523523137651858461025274
|
852352313765185846102527440838262752066729638349843675636663618979229864031195141192080059809506786526493410293016768899133127600961273610953710798920642
|
4615186955859081262220190081155695748042571550938516065278147246449293831121344379412956716713787920891387039279407718887952459490812505569000607720011509
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.82031698,
3.43251897,
3.21658502
],
[
3.50400601,
2.181396,
6.066713
],
[
4.30982299,
2.24881201,
1.197146
],
[
0.91558602,
2.96044498,
8.003493
],
[
1.74274102,
0.44833299,
1.30613698
],
[
3.35579198,
5.09438499,
8.03903202
],
[
1.44089398,
0.23059301,
5.99577102
],
[
4.35257199,
4.98058998,
3.47422402
],
[
3.34591499,
3.550531,
4.55386102
],
[
0.918287,
2.00407299,
0.48957198
],
[
4.29287001,
3.54811399,
8.81312203
],
[
3.30366701,
0.85971099,
0.19782498
],
[
1.66847999,
4.64579302,
8.76275499
],
[
2.95128301,
0.92324798,
4.867318
],
[
0.92952,
4.83127701,
4.31089399
],
[
5.08231801,
3.49684301,
2.54664498
],
[
0.18782998,
1.87801402,
6.26340199
],
[
2.584792,
1.875985,
2.29661498
],
[
2.15679698,
4.27875902,
6.67025701
],
[
5.07823599,
0.67783901,
2.13700898
],
[
2.46685802,
1.26417598,
7.27669102
],
[
2.77941201,
4.750383,
2.32680999
]
] |
[
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_2357"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193180004150579602494295
|
11931800041505796024942953367515899228515992073660080413212978495593792761115338748320688708804485970905506404196392718412325816995142807841762075778169552
| 2025-04-16T17:08:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.075822
|
[
[
0.03180521,
-0.03180521,
0
],
[
-0.03180521,
0.03180521,
0
],
[
0.00372197,
0.02189864,
9.99827412
],
[
-0.00372197,
-0.02189864,
-9.99827412
],
[
0.02189864,
0.00372197,
9.99827412
],
[
-0.02189864,
-0.00372197,
-9.99827412
]
] |
[] | null | null | null | null | null | null | 9.998299
| 6.680526
| null |
CO_7485447767836003605515161
|
7485447767836003605515161706886751805122315585134572746406691954423954901032288915692893800550185406402504348490803525502182733506454432234943598611317332
|
1041821693704878076463273089116406158069841299253665526964996027042136858936716170423210419240049269705018889092053174972406044806776049658407745832172072
|
[
[
3.63100993,
0,
0
],
[
0.71900432,
3.55911027,
0
],
[
-2.1750402,
-1.7795822,
4.65755515
]
] |
[
[
0.53912807,
2.6694688,
1.16438891
],
[
1.63584597,
-0.88994073,
3.49316639
],
[
0.17978912,
0.88977236,
0.75867773
],
[
1.99518481,
0.88975562,
3.89887762
],
[
-0.17976529,
-0.88975287,
3.08745521
],
[
2.35473912,
2.66928076,
1.5701001
]
] |
[
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_6378"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6477115664074917693952773
|
6477115664074917693952773855581642247358085874009288146830846249808098288308135075363204852621089612337985411158302068467070375492424827885184726140703364
| 2025-04-16T18:56:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.991977
|
[
[
-32.38020758,
29.61883993,
-13.9511802
],
[
46.50541438,
-50.42715172,
11.52737823
],
[
32.20846182,
-37.31788201,
7.41129691
],
[
1.32661629,
30.79010261,
-31.34649274
],
[
-43.92991112,
-5.17858608,
17.84379863
],
[
7.66052735,
4.26496325,
-7.32720121
],
[
62.83594158,
9.66484322,
2.58431867
],
[
-0.07218827,
-2.55073628,
21.03661613
],
[
13.99681015,
23.11294502,
-39.57164492
],
[
27.03969851,
-65.18895448,
6.59642039
],
[
-10.17216114,
-3.56759693,
6.67018964
],
[
-26.38988625,
41.38496787,
21.36206431
],
[
-25.10538094,
16.78067808,
-15.69962604
],
[
-22.8238567,
-34.61092462,
10.04819994
],
[
24.26085408,
-23.92414855,
41.114189
],
[
13.34776064,
25.50976908,
-1.62806702
],
[
12.21143057,
-16.44470726,
-17.50755488
],
[
27.35691224,
28.62652939,
-16.05719453
],
[
-9.39281888,
-11.38559766,
-34.4378915
],
[
-54.58151674,
21.26899212,
-1.92192713
],
[
5.85077943,
15.9181985,
13.32073375
],
[
-9.07573821,
-25.86908645,
10.71834345
],
[
45.73517433,
27.60180465,
-28.18818825
],
[
-86.41269433,
1.9227315,
37.40343325
]
] |
[] | null | null | null | null | null | null | 94.179974
| 44.526019
| null |
CO_9521204347118719722936271
|
9521204347118719722936271143057155045000213155195371623064224194709715888412412127535860438915205569180646849775157840121249935349963270498791957701475361
|
6654693880839398149258715028323050643841070965332100970561331696667376718871593150878738089642775305772480601882219447780755061547815870455875344084614916
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.73723098,
6.55949,
1.33011099
],
[
3.72999099,
2.96929102,
1.23617102
],
[
-0.06266898,
6.63200898,
1.16961899
],
[
0.04430801,
2.82890098,
1.177738
],
[
5.7975852,
2.88967122,
3.55153782
],
[
5.7772142,
-0.99830378,
3.63506379
],
[
1.8064192,
2.90645821,
3.65968784
],
[
1.85537323,
-0.94375079,
3.6915288
],
[
3.654735,
4.79055602,
0.88130301
],
[
3.59735298,
1.13027599,
0.82640399
],
[
0.11876801,
4.69580398,
0.69584898
],
[
0.23412902,
0.84512401,
0.68059598
],
[
-1.53275376,
4.67993824,
4.10259184
],
[
5.88606824,
0.96717525,
3.93955582
],
[
1.5720032,
4.79180721,
4.05769681
],
[
1.85365123,
0.98153024,
4.02130682
],
[
3.8140082,
3.10053021,
3.29498184
],
[
3.75785625,
-1.27398079,
3.32533883
],
[
0.06453825,
2.81128721,
3.19276882
],
[
0.00729021,
-1.02263879,
3.1610348
],
[
5.64402198,
6.52531198,
1.53480299
],
[
5.82595598,
3.07041103,
1.54529399
],
[
1.78478299,
6.41546801,
1.782342
],
[
2.00643301,
2.91258502,
1.55308998
]
] |
[
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_5242"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6465449465556044311214503
|
6465449465556044311214503751891974477442679809574358855933798620040746569269067883147586301691732083838722429003541263151313771437169464199500216079361950
| 2025-04-16T16:33:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.873321
|
[
[
-12.96909107,
34.94858853,
-0.52897166
],
[
37.651397,
4.60615322,
-2.46770373
],
[
13.41195883,
9.11514138,
-12.9797046
],
[
-31.74876791,
2.6015647,
-14.32537186
],
[
4.34584066,
-5.59989807,
4.22308303
],
[
6.60720861,
-24.86863236,
3.2333543
],
[
10.44461922,
-23.33193028,
-6.20338049
],
[
-8.81067509,
4.83450654,
-15.1809392
],
[
-21.23382167,
23.99113155,
4.75909291
],
[
5.99159454,
-1.74169442,
5.3852786
],
[
25.83997489,
3.47110345,
-12.0209623
],
[
22.13704077,
-3.77035767,
8.72602645
],
[
5.53865204,
-17.54008092,
18.56319611
],
[
-30.32306951,
-19.09344126,
-52.69467652
],
[
-11.29880123,
-1.64923802,
12.48449738
],
[
13.99396956,
50.31656056,
2.48386538
],
[
16.31051077,
-3.93989277,
-15.27356349
],
[
11.4771305,
-15.80361952,
47.7298843
],
[
-17.39826525,
-17.97889064,
8.87910628
],
[
-6.93325871,
-18.57738467,
9.33784154
],
[
-9.19808305,
-11.76554045,
30.93555645
],
[
-7.46987731,
12.08462905,
-31.62643694
],
[
-16.36617356,
19.69121473,
6.56091415
]
] |
[] | null | null | null | null | null | null | 63.724226
| 29.581059
| null |
CO_8582795627226092143187191
|
8582795627226092143187191848959354210275777240380830373527941710861163299074767449237368653937375737519632623637392574021218336392836327474008635383662145
|
4568571508451368877775264731590905461222286969526936447780601344783590245501972228732504476851230242141598425635491616407264411782780561497141130814184188
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.48546502,
7.01706502,
2.20549801
],
[
4.463221,
2.256527,
2.347174
],
[
1.41091599,
7.02026601,
2.33571102
],
[
1.495705,
2.34686702,
2.37886801
],
[
2.93831299,
4.50296099,
0.10995298
],
[
2.96024601,
0.09108098,
4.64359599
],
[
5.90020299,
4.72393203,
0.02729999
],
[
0.01895402,
9.28609901,
4.62263501
],
[
4.45047899,
5.54132302,
0.89445402
],
[
4.439336,
0.90919197,
0.90763201
],
[
1.47591202,
5.563911,
0.90402001
],
[
1.40418898,
0.913139,
0.84530202
],
[
4.414642,
8.47516102,
3.604502
],
[
4.535568,
3.74342199,
3.90658099
],
[
1.538288,
8.34302202,
3.68908998
],
[
1.474973,
3.574532,
3.80974001
],
[
2.95366098,
1.48004098,
3.31759999
],
[
5.883649,
6.00088102,
3.02411802
],
[
0.05948598,
1.41709799,
3.201456
],
[
2.98506902,
7.88001198,
1.37428401
],
[
3.04315199,
3.203617,
1.36069198
],
[
0.03329499,
7.92232002,
1.45912499
],
[
0.05481901,
3.17367399,
1.41363601
]
] |
[
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_935"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6465192657593034078034289
|
6465192657593034078034289050727477539191230037301224073578763640793872509557494937197110223698104616561370037725767727063128884543849959801736492051445019
| 2025-04-16T18:22:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,918.115558
|
[
[
-0.47794731,
-30.85414706,
18.31380512
],
[
0.47794731,
30.85414706,
-18.31380512
],
[
2.85484583,
17.69761716,
-15.74212886
],
[
-2.85484583,
-17.69761716,
15.74212886
],
[
-0.47794731,
-30.85414706,
-18.31380512
],
[
0.47794731,
30.85414706,
18.31380512
],
[
-2.85484583,
-17.69761716,
-15.74212886
],
[
2.85484583,
17.69761716,
15.74212886
],
[
41.29689115,
40.50084164,
-3.8425386
],
[
-41.29689115,
-40.50084164,
3.8425386
],
[
-35.41414541,
30.25507914,
4.62101336
],
[
35.41414541,
-30.25507914,
-4.62101336
],
[
-41.29689115,
-40.50084164,
-3.8425386
],
[
41.29689115,
40.50084164,
3.8425386
],
[
35.41414541,
-30.25507914,
4.62101336
],
[
-35.41414541,
30.25507914,
-4.62101336
],
[
13.17672837,
1.76192799,
16.22585506
],
[
-13.17672837,
-1.76192799,
-16.22585506
],
[
14.19542198,
16.84814381,
-2.14878302
],
[
-14.19542198,
-16.84814381,
2.14878302
],
[
13.17672837,
1.76192799,
-16.22585506
],
[
-13.17672837,
-1.76192799,
16.22585506
],
[
-14.19542198,
-16.84814381,
-2.14878302
],
[
14.19542198,
16.84814381,
2.14878302
]
] |
[] | null | null | null | null | null | null | 57.969962
| 34.604895
| null |
CO_8277604803726542889871724
|
8277604803726542889871724978237848411076463553307746977567389849349639560048114053395843942010922746553457440094387363130788898210635997384744355688961914
|
6604700949504885814154311216480310335320817122329677726888776355597052776336954217510486174546323747474903444646997467597634297111019982307286702197106028
|
[
[
6.39405261,
0,
0
],
[
0.3400828,
6.79670258,
0
],
[
0,
0,
11.44752663
]
] |
[
[
2.5190692,
4.02771949,
4.24695073
],
[
4.21506594,
2.76898284,
7.20057603
],
[
5.65300737,
2.76898516,
1.4767669
],
[
1.08112784,
4.02771743,
9.97075999
],
[
2.34902794,
0.62936846,
1.47681278
],
[
4.38510721,
6.16733407,
9.97071411
],
[
0.91108657,
0.62936594,
7.20053009
],
[
5.82304864,
6.16733659,
4.24699667
],
[
2.14350686,
2.39323442,
5.84158522
],
[
4.59062829,
4.40346791,
5.60594155
],
[
1.29305593,
2.39326185,
0.1178587
],
[
5.44107928,
4.40344055,
11.32966774
],
[
4.42058702,
1.00511668,
0.11782158
],
[
2.31354812,
5.79158565,
11.32970486
],
[
5.27103801,
1.00508932,
5.84162241
],
[
1.46309707,
5.79161315,
5.60590436
],
[
0.43916834,
4.13413965,
3.09226259
],
[
6.29496686,
2.66256268,
8.35526424
],
[
3.56257159,
2.66249935,
2.6315372
],
[
3.17156362,
4.13420297,
8.81598937
],
[
0.26912708,
0.73578842,
2.63150066
],
[
6.46500813,
6.06091391,
8.8160259
],
[
3.00152235,
0.73585174,
8.35530071
],
[
3.73261286,
6.06085059,
3.09222599
]
] |
[
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_3718"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6478665265044104776198858
|
6478665265044104776198858038355027896614137622421442894690149992040375164116575325940652579169315834592310691816904854797490234622271176178609500751645311
| 2025-04-16T20:04:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.996438
|
[
[
23.70228106,
30.02130395,
16.2002135
],
[
10.68345302,
-24.28220685,
50.84945012
],
[
-23.84002482,
5.27559713,
-46.48066155
],
[
-25.20544265,
-19.49027307,
-36.86425405
],
[
-97.45913091,
23.73995631,
-29.76538495
],
[
-59.42266287,
-12.28508091,
-35.97723117
],
[
83.6893097,
0.4370818,
13.80291379
],
[
60.10779958,
1.79977114,
28.4889255
],
[
-18.99016126,
60.88635815,
-14.97127302
],
[
-17.76094105,
9.81984689,
-3.76199698
],
[
15.8858194,
-7.56643364,
74.65950269
],
[
28.0410903,
0.251889,
36.74199302
],
[
30.78577192,
6.66331223,
-14.80142308
],
[
38.14302239,
-34.04999401,
31.25402219
],
[
-25.37643981,
11.70223044,
-1.41400049
],
[
-14.28016858,
10.7178678,
-40.69921564
],
[
0.81505856,
-3.82068214,
11.63922166
],
[
-27.72063051,
-31.13962525,
-24.57177083
],
[
46.38299961,
8.08027223,
-4.93305666
],
[
0.13713505,
-16.19216764,
30.59586339
],
[
9.07371613,
-12.1479807,
8.06379574
],
[
40.93003867,
22.19311636,
-13.95614056
],
[
-6.00583916,
-26.07449187,
1.52764177
],
[
-72.31604669,
-4.53967417,
-35.62715587
]
] |
[] | null | null | null | null | null | null | 104.631954
| 50.785076
| null |
CO_1019243521730352688960207
|
10192435217303526889602079318024844169518053868753433670746509609150251717800401943354223481052795468831161081111468801874723557339535376519730947136154458
|
2582058089071341323026094440849977023857444746149517242867082176020252033348565119317572039176517997892080596872155195131167759629251848243317072374015915
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.86176899,
6.45013399,
1.21339798
],
[
3.86435899,
2.70177499,
1.19187899
],
[
0.02501902,
6.75043498,
1.19315002
],
[
-0.03034599,
2.95259098,
1.27892299
],
[
5.68684623,
2.88573123,
3.66937882
],
[
5.7778562,
-0.77160679,
3.68802782
],
[
1.71828224,
2.76086223,
3.64261181
],
[
1.85042822,
-0.9931968,
3.58761379
],
[
3.997853,
4.54374199,
0.86823498
],
[
3.93135299,
0.78095,
0.67658698
],
[
-0.018639,
4.78506898,
0.67722602
],
[
-0.04659702,
1.08739702,
0.68869202
],
[
5.53278924,
4.8563272,
4.1261588
],
[
5.4156412,
1.07340023,
3.98724379
],
[
1.96351324,
4.59502021,
4.03402682
],
[
1.90823624,
0.85928723,
4.14772383
],
[
3.84742722,
2.90412422,
3.16943882
],
[
3.85570022,
-0.77013277,
3.2103918
],
[
-0.10272077,
2.83327024,
3.23624883
],
[
0.02165822,
-0.65500576,
3.1189188
],
[
5.73731202,
6.68592198,
1.59347198
],
[
5.70804798,
2.61348102,
1.65746797
],
[
1.93687499,
6.76141398,
1.568977
],
[
2.00067001,
2.78717202,
1.79368402
]
] |
[
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_5390"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6474744930635378561572118
|
6474744930635378561572118987512212174733029201175980964877510749189394649397845747533612430848246441843834451517721236449832665786946085118992847057802424
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.62014
|
[
[
-0.10062117,
-0.1228556,
198.12267219
],
[
0.10062117,
0.1228556,
-198.12267219
],
[
0.04689637,
0.12284852,
-61.10710644
],
[
-0.04689637,
-0.12284852,
61.10710644
],
[
-0.05565572,
-0.00500227,
-37.9283817
],
[
0.05565572,
0.00500227,
37.9283817
]
] |
[] | null | null | null | null | null | null | 198.122736
| 99.052802
| null |
CO_4003557684311331215915752
|
4003557684311331215915752141359588905350308336765811545882311482715667592216695178560512219892610089107238818887677023349404309706065525548099733380784386
|
3295717481237812640155760239221112320869634532234632461181354676931791819161587686080216121906376099280709017567965314334227166560153700551912691325885671
|
[
[
4.48296085,
0,
0
],
[
-0.00000769,
3.31349299,
0
],
[
-2.24150786,
-1.65678984,
5.08951905
]
] |
[
[
-0.0001936,
2.48524175,
1.27237946
],
[
2.24163868,
-0.8285386,
3.81713883
],
[
0.00004676,
0.8283654,
0.82904092
],
[
2.24139816,
0.82833769,
4.26047737
],
[
-0.00002007,
-0.82836222,
3.37380028
],
[
2.24146493,
2.48506521,
1.71571806
]
] |
[
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_6825"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6447794219120435497913790
|
6447794219120435497913790670559739408279650884107911239277357736153586662537510267621775932366372106415359922918009479288095420203234387339560067696789855
| 2025-04-16T20:35:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.172354
|
[
[
16.05374522,
52.46652619,
11.29486919
],
[
-35.84837981,
-69.20144805,
-4.2625145
],
[
-15.27090494,
67.61314829,
37.59498562
],
[
36.07059724,
-71.87673301,
-2.36114258
],
[
37.36910227,
-35.95983139,
-8.4505109
],
[
37.5757039,
39.5382024,
-1.07221569
],
[
-29.61341072,
-20.01602616,
-14.76273339
],
[
-36.25435573,
21.11721381,
16.46631201
],
[
3.65803152,
1.80084164,
2.7729118
],
[
13.46003754,
38.33815687,
23.85969131
],
[
-6.70594785,
-19.58634667,
-17.40385528
],
[
-14.03119718,
18.14261176,
17.1536874
],
[
14.49513771,
-15.22727583,
-28.53347815
],
[
-10.60088932,
6.85657185,
17.37768908
],
[
-7.209334,
-55.50852377,
-71.96235418
],
[
-3.20901399,
20.41667817,
36.54981778
],
[
-8.00217909,
-1.0875376,
6.10709001
],
[
2.39420033,
-12.58075276,
10.80424463
],
[
6.49777911,
10.46432789,
12.39682637
],
[
-4.9418092,
-5.66303991,
-9.91536076
],
[
-10.0835176,
-18.87773715,
40.11588951
],
[
18.85024167,
31.1623005,
-26.98498729
],
[
17.06720581,
-15.11447403,
5.54850991
],
[
-21.72084317,
32.78314045,
-52.33337897
]
] |
[] | null | null | null | null | null | null | 91.168806
| 42.439994
| null |
CO_5991225205930421785281188
|
5991225205930421785281188576483357900595788529738083518536198335745502237411050897114216823092575802409501916137834096293198831724748734712216623611532286
|
9985168533767862493159236784739895256851733991122747616416271499969503942927945562733278324853043884516655635889692843840499399982764496531671472289384569
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46844398,
6.82627598,
2.31652199
],
[
4.49137302,
2.46139998,
2.38498901
],
[
1.52467698,
6.82052202,
2.13318298
],
[
1.45696499,
2.39752098,
2.35461503
],
[
2.90484099,
4.64245302,
0.02337101
],
[
2.94532802,
9.22259801,
0.07374402
],
[
5.93314602,
4.65228502,
4.63045398
],
[
0.00395798,
9.292298,
0.03245598
],
[
4.45771099,
5.55399999,
0.83537799
],
[
4.40309599,
0.84006402,
0.92356602
],
[
1.485125,
5.64798399,
0.78330801
],
[
1.50992801,
0.91821201,
0.98394599
],
[
4.41123801,
8.36039999,
3.81818902
],
[
4.49606698,
3.84205798,
3.69440001
],
[
1.45780601,
8.51249802,
3.93820599
],
[
1.51385202,
3.80385398,
3.680392
],
[
2.93736502,
6.03402302,
3.153781
],
[
3.02021899,
1.60411902,
3.21389199
],
[
0.02271001,
5.93018098,
3.09809001
],
[
5.92416202,
1.56267301,
3.33018398
],
[
2.98431198,
7.78396599,
1.31102103
],
[
2.90758499,
3.29829999,
1.40012601
],
[
5.87114697,
7.88203201,
1.48762002
],
[
0.07833601,
3.311315,
1.50646598
]
] |
[
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_26"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6446408523745682888730201
|
6446408523745682888730201920798387347624388088040727926286798647211626940960445417292576917299741031575523968645760058091364881993215350706261570185756912
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.927014
|
[
[
31.50353944,
21.7273007,
50.35719533
],
[
-10.64778569,
-17.98639065,
56.96122783
],
[
-35.1726811,
16.23368405,
-19.46866124
],
[
14.17411819,
-32.36326958,
34.11032328
],
[
-40.05948521,
7.61517005,
13.23226518
],
[
-46.19161513,
-3.07428552,
0.23476895
],
[
30.68484271,
-3.79753831,
-53.49947829
],
[
27.06310819,
9.72534746,
12.34809677
],
[
-24.83078921,
26.42505697,
30.91394463
],
[
-11.72859963,
-23.65813412,
10.75890828
],
[
19.56896077,
-5.59673583,
-18.11567602
],
[
6.98717235,
-28.0923805,
3.7529296
],
[
20.34963231,
-37.97577495,
26.64603601
],
[
18.86308001,
30.33706923,
-27.51870244
],
[
-9.05069121,
43.85988507,
-28.82430175
],
[
-30.49937018,
-51.55819243,
-21.90268489
],
[
5.71184626,
25.75439563,
-25.79831861
],
[
-15.19563144,
-0.4632899,
-6.29259084
],
[
48.06925519,
7.29769073,
11.10164467
],
[
-25.14989877,
12.31442349,
1.50037705
],
[
19.0326151,
11.42572167,
-40.8237714
],
[
9.64854877,
-30.87183364,
-1.77699113
],
[
-3.13016546,
22.72208095,
-7.8965415
]
] |
[] | null | null | null | null | null | null | 63.782336
| 42.5401
| null |
CO_8079607985299784492390359
|
8079607985299784492390359930356583644618006463032885234721910300360086892425934197121691713905821458185166330676584986208030416836579041347459785075629603
|
6821927452568726129567273727284511370898512362352012262879103492586793017066351967244363171634449774952339548109297788240339268409678861163273612465489367
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.743823,
6.612653,
1.10713797
],
[
3.815762,
2.78310001,
1.11648901
],
[
0.02884201,
6.79413502,
1.20708299
],
[
-0.04759801,
2.93891,
1.11634301
],
[
5.67803422,
2.93891625,
3.74105381
],
[
5.74061223,
-0.91552078,
3.5553298
],
[
2.01627322,
2.76666424,
3.76515683
],
[
1.88227025,
-1.03431276,
3.57147981
],
[
3.954891,
4.63163399,
0.83619002
],
[
4.02842399,
0.920507,
0.62951402
],
[
0.02986999,
4.83459998,
0.94881798
],
[
-0.18666701,
1.03821301,
0.76432198
],
[
5.61830122,
4.85174923,
3.9637498
],
[
5.65284522,
0.94622422,
4.13416282
],
[
1.62829724,
4.57819523,
4.09142683
],
[
1.96425822,
0.9479922,
4.1261588
],
[
3.8189532,
2.62192622,
3.53385679
],
[
3.74541222,
-1.05947678,
3.13419382
],
[
-0.07253978,
-0.94513777,
3.17275883
],
[
5.72088101,
6.59258803,
1.57382299
],
[
5.71784898,
2.78542198,
1.90656001
],
[
1.87658599,
-0.53549102,
1.60627002
],
[
1.88459402,
2.63553602,
1.77073302
]
] |
[
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_6043"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6446491902613504804427713
|
6446491902613504804427713946829083209212277224348478928833314470101720291078310001911115819210899530448727592752862603692263548480043301801994479275071249
| 2025-04-16T17:10:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.818776
|
[
[
-23.28050022,
-24.73037784,
7.72456472
],
[
-0.0957868,
45.3610107,
-11.14164269
],
[
29.77077226,
4.00025008,
-53.67123819
],
[
-6.83477825,
-12.53701181,
21.25914132
],
[
38.12875682,
24.15795204,
20.36920791
],
[
-47.72514762,
-41.65208083,
17.49666162
],
[
-25.52997435,
14.55474643,
14.01079572
],
[
-41.31063888,
38.66387118,
-60.14615348
],
[
31.2946711,
-7.2502485,
-3.14146445
],
[
7.29959362,
8.32036537,
-3.03426655
],
[
-17.60456592,
37.79234518,
-10.27148787
],
[
23.29558431,
-19.83771076,
42.18805588
],
[
-23.76663327,
-4.711504,
-0.8484521
],
[
30.29065558,
33.72269845,
-28.37759283
],
[
13.80558649,
-22.3310702,
-36.65044603
],
[
0.87733291,
2.60695881,
22.21998924
],
[
-16.27021887,
-0.3564561,
18.06258089
],
[
-3.72628775,
-37.78410339,
-7.08044754
],
[
30.81519151,
-12.49609024,
6.88334704
],
[
3.73065327,
-37.95960649,
-0.28125961
],
[
19.98294773,
23.8623221,
36.80153181
],
[
-23.14719899,
-11.39626697,
7.6285752
]
] |
[] | null | null | null | null | null | null | 82.577379
| 40.598636
| null |
CO_1322030104625490692820492
|
13220301046254906928204926811884244128927496353560662294948385001319172529964403487143226059135181878583936505981854754891659305327670569638107115373904382
|
1521954877639407502342694297538876448487909215231550531235218529567201168104546146204940069518978338859794835103199005761259311664047040439508871010733042
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76072799,
6.51995802,
1.249804
],
[
3.74251799,
2.72759302,
1.20808002
],
[
-0.03996902,
6.647303,
1.24121397
],
[
-0.08220001,
2.94722798,
1.126366
],
[
5.65293724,
2.96387823,
3.51353781
],
[
-1.43231777,
-0.76501377,
3.68342583
],
[
1.87107323,
2.68790822,
3.5752638
],
[
1.98026424,
-1.1240318,
3.83597482
],
[
3.431433,
4.66783802,
0.69821599
],
[
3.78804301,
0.86109998,
0.97222302
],
[
0.09700697,
4.75916401,
0.69592402
],
[
7.20446298,
1.071606,
0.60885801
],
[
-1.52181079,
4.91366922,
4.07773379
],
[
5.48053421,
0.98032525,
3.98943183
],
[
1.81347123,
4.71518425,
4.24004483
],
[
2.01312922,
0.83893623,
3.9143238
],
[
3.78556222,
2.96565721,
3.13987983
],
[
0.02208521,
3.06079021,
3.11825384
],
[
5.569361,
6.64396701,
1.85919198
],
[
5.63586397,
3.35466102,
1.604494
],
[
1.76152602,
6.46451898,
1.787637
],
[
1.900436,
2.74695799,
1.51327098
]
] |
[
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_5882"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6441942275249558458068556
|
6441942275249558458068556529288474999567233945040147726720961058841710283541574466419235363565522253966584487137520434723791499991555746997727948769168655
| 2025-04-16T18:03:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.080385
|
[
[
16.73907785,
30.19021618,
-9.19445169
],
[
-2.62816464,
-5.26846094,
-22.86035642
],
[
-6.75193482,
33.61396148,
-63.00733766
],
[
28.97804608,
17.98252173,
8.99419575
],
[
-28.87012055,
39.57472334,
-10.46872851
],
[
10.61069793,
-16.66621801,
-28.36975704
],
[
15.73739218,
-17.28924827,
-15.13263654
],
[
-10.20931856,
11.92374146,
-20.05687072
],
[
-29.72320431,
-5.64163108,
46.73377478
],
[
6.85816018,
-9.1199129,
48.20268241
],
[
49.39927182,
-6.61028023,
-4.87381176
],
[
-48.9953177,
-43.39353742,
-23.92756984
],
[
20.55141344,
10.80337006,
7.19536939
],
[
-13.6645194,
-2.50663832,
50.25369165
],
[
-35.16292827,
-19.58216973,
35.28908597
],
[
35.51789399,
-27.89569252,
-37.12607766
],
[
-16.59207814,
-6.95749398,
-6.00458689
],
[
-12.82922047,
2.2875902,
1.53617036
],
[
-5.55762627,
-17.20402602,
-27.14379702
],
[
8.83875833,
10.63593377,
-22.9535127
],
[
-15.4152393,
29.50002822,
25.25832798
],
[
1.22693255,
-52.26367456,
35.29107294
],
[
19.41734329,
10.35780864,
-17.58103732
],
[
25.10033676,
14.69003464,
24.51042711
],
[
2.25268561,
21.98652181,
-15.2227982
],
[
10.6960742,
39.48615681,
7.10166753
],
[
14.02170313,
-21.94129757,
14.26248879
],
[
-23.46107552,
-32.60340462,
-21.14543691
],
[
-11.80808518,
17.12861973,
8.40059215
],
[
-27.7692061,
40.29727653,
30.196548
],
[
-0.30549488,
38.8521424,
76.74137263
],
[
-5.44987571,
-43.8374686,
-29.54243988
],
[
20.07443866,
19.91153607,
-21.34709206
],
[
-33.52086833,
-10.26658356,
2.05051263
],
[
36.28350239,
-12.86334164,
31.97693919
],
[
-33.47267778,
11.88519871,
-5.06905835
],
[
3.01776938,
10.16907564,
-33.60029782
],
[
23.68721085,
26.98424578,
-28.42470608
],
[
2.26939966,
-41.97211394,
42.37848878
],
[
25.62208108,
-25.43984751,
-45.16400788
],
[
-5.09081004,
-3.26180136,
20.30280587
],
[
1.61597047,
-38.3881948,
-30.04632972
],
[
2.99340104,
-15.31608019,
-14.16932572
],
[
-29.9675299,
8.66189819,
62.77694865
],
[
8.19944776,
33.57688814,
-47.73316545
],
[
7.53627935,
-4.21037068,
20.71204933
]
] |
[] | null | null | null | null | null | null | 86.016397
| 42.181416
| null |
CO_1391413772041750959811221
|
1391413772041750959811221559811932021378012995389405401077334753061220542471559374077148152415661743487607509615260560654750925843297971924834876964442468
|
769373056182799773362094074825419937230315261303989383716627984201343970109201993828290364748012340603918999113062584077610642078397417043948583891097367
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.40903097,
7.08709501,
6.997498
],
[
4.51384601,
6.907776,
2.29822198
],
[
4.41367001,
2.03969,
7.22368598
],
[
4.432716,
2.42044298,
2.21665301
],
[
1.45419702,
6.82517799,
7.045385
],
[
1.55332499,
6.98408801,
2.23400003
],
[
1.423513,
2.543349,
6.73121998
],
[
1.57604702,
2.21430199,
2.64841101
],
[
3.17018401,
4.62444702,
4.51401699
],
[
2.93986099,
4.829222,
9.05268401
],
[
2.77052898,
0.037571,
4.86144799
],
[
2.990467,
0.13899602,
0.06647498
],
[
0.05398402,
4.769839,
4.70861801
],
[
5.909443,
4.51486902,
9.04079498
],
[
5.86139598,
9.03787001,
4.62141499
],
[
0.02700503,
0.03578402,
0.134758
],
[
4.58814303,
5.72908701,
5.54955802
],
[
4.41227203,
5.38591901,
0.83707797
],
[
4.41328,
0.816964,
5.66152198
],
[
4.42024302,
0.85859803,
1.167139
],
[
1.59678399,
5.61162602,
5.51347999
],
[
1.50401202,
5.74077702,
0.52770799
],
[
1.23139901,
1.00142598,
5.29877399
],
[
1.38038701,
0.912672,
1.08663098
],
[
4.38503199,
8.42811901,
8.523133
],
[
4.44825899,
8.10518198,
3.78377302
],
[
4.31501703,
3.70669899,
8.31783101
],
[
4.66518398,
3.782211,
3.785979
],
[
1.51853201,
8.412534,
8.525586
],
[
1.60712602,
8.21326701,
3.67488401
],
[
1.43575599,
3.82649699,
8.01973499
],
[
1.58565301,
3.80006501,
3.819519
],
[
2.99871899,
6.02987999,
7.75208999
],
[
3.12826698,
5.96340098,
3.089775
],
[
2.68028499,
1.43003198,
7.769426
],
[
3.208503,
1.412554,
3.35210298
],
[
5.76205301,
6.11183102,
7.98017301
],
[
0.012984,
5.92920597,
3.21138998
],
[
0.024304,
1.49255502,
7.91675
],
[
2.71916502,
8.164569,
6.41416602
],
[
3.03522,
7.84772799,
1.36305402
],
[
2.95368601,
3.48602297,
6.10399401
],
[
0.012011,
8.011532,
6.20420701
],
[
0.14453498,
7.69584898,
1.15453199
],
[
5.70625899,
3.13126202,
6.20984201
],
[
0.05197801,
3.17938698,
1.33205302
]
] |
[
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_7297"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6450408398673067175354881
|
6450408398673067175354881377392584071693637572948000023074254327772609512464855159720082014383921248617363756570297059708117824431705977868396833628668103
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,945.114463
|
[
[
-0.73101865,
-0.72293795,
1177.32552211
],
[
0.73101865,
0.72293795,
-1177.32552211
],
[
0.72673694,
0.7138986,
-862.39589809
],
[
-0.72673694,
-0.7138986,
862.39589809
],
[
-0.03292469,
-0.00151812,
1.66559533
],
[
0.03292469,
0.00151812,
-1.66559533
]
] |
[] | null | null | null | null | null | null | 1,177.325971
| 680.462797
| null |
CO_1230383084060066494354819
|
12303830840600664943548197232248751398604829029490717425000887202590795669132448031680420038119270356246080916646974488668833082602861547939914795576688838
|
4959637189158523212566125590524392317121277648177793860281380644566979119591615663916486142567218043205412914085723571766731659563587791104173682793736021
|
[
[
4.54856507,
0,
0
],
[
-0.00000644,
2.44922764,
0
],
[
-2.27430779,
-1.22466893,
4.90699987
]
] |
[
[
-0.00019469,
1.83700513,
1.22674977
],
[
2.27444518,
-0.61244627,
3.68024971
],
[
0.00004828,
0.61229732,
0.79931013
],
[
2.27420212,
0.61226144,
4.10768945
],
[
-0.00001858,
-0.61231392,
3.25281006
],
[
2.27426888,
1.83687268,
1.65418952
]
] |
[
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_6875"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6453041419384734811076777
|
6453041419384734811076777627472798852257435891265954565261268011802872176134714964742048138498996477436227402965960909159556248535981812062690858076562900
| 2025-04-16T18:36:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,923.778013
|
[
[
3.32551682,
-67.3162239,
18.77862729
],
[
-3.32551682,
67.3162239,
-18.77862729
],
[
-21.23395446,
-29.06494047,
8.77098483
],
[
21.23395446,
29.06494047,
-8.77098483
],
[
3.32551682,
-67.3162239,
-18.77862729
],
[
-3.32551682,
67.3162239,
18.77862729
],
[
21.23395446,
29.06494047,
8.77098483
],
[
-21.23395446,
-29.06494047,
-8.77098483
],
[
49.3832571,
58.21730704,
-23.80868112
],
[
-49.3832571,
-58.21730704,
23.80868112
],
[
-3.49644432,
-21.61151136,
41.83753268
],
[
3.49644432,
21.61151136,
-41.83753268
],
[
-49.3832571,
-58.21730704,
-23.80868112
],
[
49.3832571,
58.21730704,
23.80868112
],
[
3.49644432,
21.61151136,
41.83753268
],
[
-3.49644432,
-21.61151136,
-41.83753268
],
[
16.92035276,
70.56526394,
66.87587483
],
[
-16.92035276,
-70.56526394,
-66.87587483
],
[
22.27163618,
53.07710996,
36.20575239
],
[
-22.27163618,
-53.07710996,
-36.20575239
],
[
16.92035276,
70.56526394,
-66.87587483
],
[
-16.92035276,
-70.56526394,
66.87587483
],
[
-22.27163618,
-53.07710996,
36.20575239
],
[
22.27163618,
53.07710996,
-36.20575239
]
] |
[] | null | null | null | null | null | null | 98.682002
| 66.813866
| null |
CO_4057266455579652337031768
|
4057266455579652337031768568689507906592071622961362181377045187383620388319916582269507019156001961778710627486706431362497789943178506475372048391893452
|
607296638022461286566923319486988148313464563138738570787452884914067410563915369646104853478847900873725903784851434916755745503467931510724949302656175
|
[
[
6.22834422,
0,
0
],
[
2.5495837,
6.11891848,
0
],
[
0,
0,
11.38633514
]
] |
[
[
3.7683562,
3.62606554,
4.22424912
],
[
5.00957181,
2.49285311,
7.16208614
],
[
6.41024826,
2.49285519,
1.46887299
],
[
2.3676798,
3.6260637,
9.91746234
],
[
2.49356448,
0.56660627,
1.46891863
],
[
6.28436358,
5.55231256,
9.91741669
],
[
1.09288793,
0.56660402,
7.16204043
],
[
7.68504012,
5.55231481,
4.22429477
],
[
2.86906202,
2.15457528,
5.81035968
],
[
5.90886594,
3.96434338,
5.57597558
],
[
2.04066034,
2.1546,
0.11722871
],
[
6.73726776,
3.96431876,
11.26910618
],
[
4.63407419,
0.904884,
0.11719174
],
[
4.14385383,
5.21403465,
11.26914315
],
[
5.46247594,
0.90485932,
5.81039659
],
[
3.31545197,
5.21405941,
5.57593861
],
[
1.77709151,
3.72187326,
3.0757332
],
[
7.00083644,
2.3970454,
8.31060206
],
[
4.33923325,
2.39698846,
2.61747064
],
[
4.4386947,
3.7219302,
8.76886443
],
[
0.50229975,
0.66241381,
2.61743424
],
[
8.27562827,
5.45650483,
8.76890077
],
[
3.16390295,
0.66247082,
8.31063834
],
[
5.614025,
5.45644784,
3.07569686
]
] |
[
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_3243"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6453892846958400370665739
|
6453892846958400370665739557127192194486182239817960323608014440864640823214851079455913134957687331871686178302733950122912086835127809196966583391894673
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,901.220029
|
[
[
15.00197998,
-19.74610771,
44.33826613
],
[
-15.00197998,
19.74610771,
-44.33826613
],
[
14.98951961,
19.75262838,
-44.36015769
],
[
-14.98951961,
-19.75262838,
44.36015769
],
[
15.00197998,
-19.74610771,
-44.33826613
],
[
-15.00197998,
19.74610771,
44.33826613
],
[
-14.98951961,
-19.75262838,
-44.36015769
],
[
14.98951961,
19.75262838,
44.36015769
],
[
18.49456927,
41.19527649,
-45.08060471
],
[
-18.49456927,
-41.19527649,
45.08060471
],
[
-18.49757068,
41.19891465,
-45.10058631
],
[
18.49757068,
-41.19891465,
45.10058631
],
[
-18.49456927,
-41.19527649,
-45.08060471
],
[
18.49456927,
41.19527649,
45.08060471
],
[
18.49757068,
-41.19891465,
-45.10058631
],
[
-18.49757068,
41.19891465,
45.10058631
],
[
-50.98009252,
14.68445848,
2.99522719
],
[
50.98009252,
-14.68445848,
-2.99522719
],
[
-50.94900787,
-14.67805673,
-2.99782261
],
[
50.94900787,
14.67805673,
2.99782261
],
[
-50.98009252,
14.68445848,
-2.99522719
],
[
50.98009252,
-14.68445848,
2.99522719
],
[
50.94900787,
14.67805673,
-2.99782261
],
[
-50.94900787,
-14.67805673,
2.99782261
]
] |
[] | null | null | null | null | null | null | 63.824553
| 55.916176
| null |
CO_4612902765502381698526999
|
4612902765502381698526999718562342813375691978282237611076027866903737468622201436078404307900980472641770796562528924498367623472020829426277354582762862
|
1431766630415076978274020870665563876721581930486194261110866133084750255059511634841427711039305851972461202693041584751114942081498108553111503079816032
|
[
[
7.94995598,
0,
0
],
[
0.00003129,
5.64077142,
0
],
[
0,
0,
12.35127879
]
] |
[
[
2.88149534,
3.3427159,
4.58223634
],
[
5.06849207,
2.29805552,
7.76904259
],
[
6.85633629,
2.29805749,
1.59335375
],
[
1.09365112,
3.3427142,
10.75792524
],
[
2.8814797,
0.52233032,
1.59340326
],
[
5.06850771,
5.1184413,
10.75787573
],
[
1.09363548,
0.52232822,
7.76899301
],
[
6.85635193,
5.1184434,
4.58228585
],
[
2.51622234,
1.98621153,
6.30276305
],
[
5.43376506,
3.65455995,
6.04851588
],
[
1.45882433,
1.98623426,
0.12716334
],
[
6.49116321,
3.65453722,
12.22411518
],
[
5.43374949,
0.83417418,
0.12712324
],
[
2.51623792,
4.80659724,
12.22415528
],
[
6.49114757,
0.83415151,
6.30280308
],
[
1.45883977,
4.80662004,
6.04847578
],
[
0.28885948,
3.43103693,
3.33638856
],
[
7.66112793,
2.20973455,
9.01489037
],
[
4.26384636,
2.20968195,
2.83929019
],
[
3.68614105,
3.43108953,
9.51198854
],
[
0.28884383,
0.61065116,
2.8392507
],
[
7.66114357,
5.03012026,
9.51202796
],
[
3.68612547,
0.61070375,
9.01492972
],
[
4.26386193,
5.03006773,
3.33634914
]
] |
[
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_4415"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6460446353280421963522930
|
6460446353280421963522930316837011184897042668317891853191891344902355429574230754433581748072120147684915887142487234187101411095391272028165844236320665
| 2025-04-16T17:38:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,024.180632
|
[
[
-1.76809872,
29.08998719,
-25.20522577
],
[
-44.25096575,
10.36117388,
-18.36966383
],
[
-1.11994473,
44.4122313,
-16.07576984
],
[
68.32879577,
59.06270848,
24.93603496
],
[
-17.96830514,
56.28619389,
-13.84009244
],
[
-5.27414894,
27.04920671,
20.63373932
],
[
1.38975814,
30.29438463,
68.79908906
],
[
-84.65211684,
35.94027647,
11.49675536
],
[
2.70939199,
-36.36689169,
80.12118106
],
[
61.33098186,
-72.40987454,
-38.35558468
],
[
-22.48258265,
-36.1965661,
9.5486759
],
[
-47.9986762,
-73.04230063,
-125.2466462
],
[
1.53943056,
-49.71113308,
49.29639074
],
[
-18.9257881,
-16.78987117,
-42.2189027
],
[
96.80029346,
80.93952785,
-19.09544211
],
[
15.26933076,
-71.26758355,
-50.16724489
],
[
18.2480605,
-50.58733263,
-77.19704362
],
[
1.70423632,
3.52865526,
-21.63221351
],
[
9.00534806,
-12.43723011,
-31.93085426
],
[
50.67767634,
39.68262792,
-6.81572048
],
[
-37.7018616,
-8.50329826,
-29.25847302
],
[
-18.04995944,
-17.38434254,
22.54648016
],
[
10.69654305,
-4.54655158,
-48.45490012
],
[
-61.16317495,
57.2115704,
40.72369582
],
[
14.40252729,
-10.31891595,
36.90430785
],
[
-106.39522219,
2.9387388,
-17.00197195
],
[
-1.05128251,
-16.83312258,
42.26704427
],
[
-50.37340569,
16.80187711,
-29.80917514
],
[
-2.55165983,
14.25603126,
-16.24149888
],
[
7.15345433,
3.7018775,
-15.68755044
],
[
-4.68884998,
49.08267387,
90.58191977
],
[
-13.4392377,
-19.62120228,
-42.1726428
],
[
30.67613942,
-11.02208919,
52.88138037
],
[
-22.86388274,
44.68975479,
-1.35127825
],
[
82.45083327,
23.85959335,
31.52215665
],
[
-3.37090895,
-6.64461121,
-5.04316508
],
[
-66.10745386,
-24.10363948,
-1.98606927
],
[
48.69402752,
-44.5509476,
-3.76523622
],
[
8.76093131,
15.08990296,
60.27285677
],
[
23.31736376,
42.21413119,
-38.77869479
],
[
39.2275096,
-38.48314893,
16.83969223
],
[
-10.56916084,
-63.83240104,
-15.94475654
],
[
2.99673144,
-31.60045959,
119.45027729
],
[
-2.52384925,
7.4024396,
-1.94390958
],
[
7.77845034,
10.1731266,
-7.32042857
],
[
42.1327218,
12.18485158,
-17.91152995
]
] |
[] | null | null | null | null | null | null | 152.727774
| 62.887447
| null |
CO_3019012048330474601973121
|
3019012048330474601973121398512978327141770858323137705870925407992239581263639985547021123278666763344621955731854144854218986616194375480184741899036072
|
476024602514007395636945397782047166211959861314207806444203080604238282277246565757039361804781949798410948794689148833556618967516821798414991519313641
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.44900402,
7.21477903,
7.17739699
],
[
4.58035301,
6.72112899,
1.99248199
],
[
4.24130401,
1.89229302,
7.07940199
],
[
4.23616999,
2.38101102,
2.33417698
],
[
1.59523303,
6.99617299,
7.24455599
],
[
1.57643099,
7.11885401,
1.71118502
],
[
1.49898198,
2.29518498,
6.51356398
],
[
1.222453,
2.20187198,
3.95886798
],
[
3.21280098,
4.943073,
4.49008198
],
[
2.61341599,
4.69279502,
9.02878398
],
[
3.09396598,
0.066693,
4.44838499
],
[
3.08290802,
0.27201198,
0.19237599
],
[
0.14389001,
5.34812501,
4.73104898
],
[
5.752338,
4.55470299,
9.03476897
],
[
0.01207201,
8.41697703,
4.15200498
],
[
0.05097099,
0.60925299,
0.09987702
],
[
4.54101101,
5.82295703,
5.92665899
],
[
4.38093002,
4.47248102,
1.14938701
],
[
4.17642699,
0.79698301,
5.64312598
],
[
4.39566501,
0.86344598,
1.24398999
],
[
1.81351801,
5.78521901,
5.66314798
],
[
1.45737801,
5.40228201,
0.91926698
],
[
1.444946,
0.76296501,
5.29433901
],
[
1.651886,
0.78097698,
1.02020601
],
[
4.45132203,
8.85537402,
8.16855402
],
[
4.433262,
8.44418002,
3.32639899
],
[
4.53053399,
3.75585897,
7.91685801
],
[
4.959347,
4.10105198,
3.94183599
],
[
1.52156002,
8.22881901,
8.64741398
],
[
1.74341599,
8.181554,
3.44280999
],
[
1.42073402,
3.66705499,
7.94251702
],
[
1.61236599,
4.093025,
3.96738599
],
[
3.02235501,
6.06387502,
7.912749
],
[
3.199305,
5.82612399,
2.89358698
],
[
2.47812198,
1.19593498,
7.74268397
],
[
2.88220601,
1.65575302,
3.30745799
],
[
0.10602701,
6.22917899,
8.14814498
],
[
5.79634502,
6.59826202,
3.38012402
],
[
0.00146402,
1.31006898,
7.58830403
],
[
2.92586298,
7.86134202,
6.325277
],
[
3.12822898,
7.83512902,
1.09931298
],
[
3.02690699,
3.36194102,
5.97381001
],
[
5.864406,
7.832391,
5.71372701
],
[
5.88726598,
7.91504701,
1.23558501
],
[
0.05590202,
2.86312701,
5.66182102
],
[
5.51345501,
1.51762802,
3.36670599
]
] |
[
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_7318"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6459964597656306398194386
|
645996459765630639819438617329177889936219383233942547999266074341325457594099791407538704005758438697919469496442948811980206056612437970733751352133307
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.310658
|
[
[
1.81950076,
19.33729827,
19.38392172
],
[
-1.81950076,
-19.33729827,
-19.38392172
],
[
1.8390135,
-19.34526005,
-19.34981469
],
[
-1.8390135,
19.34526005,
19.34981469
],
[
1.81950076,
19.33729827,
-19.38392172
],
[
-1.81950076,
-19.33729827,
19.38392172
],
[
-1.8390135,
19.34526005,
-19.34981469
],
[
1.8390135,
-19.34526005,
19.34981469
],
[
59.10863939,
-1.5586984,
7.04897104
],
[
-59.10863939,
1.5586984,
-7.04897104
],
[
-59.11088542,
-1.557663,
7.02092971
],
[
59.11088542,
1.557663,
-7.02092971
],
[
-59.10863939,
1.5586984,
7.04897104
],
[
59.10863939,
-1.5586984,
-7.04897104
],
[
59.11088542,
1.557663,
7.02092971
],
[
-59.11088542,
-1.557663,
-7.02092971
],
[
-19.85913347,
9.47587919,
27.18779702
],
[
19.85913347,
-9.47587919,
-27.18779702
],
[
-19.80059525,
-9.47855869,
-27.20050229
],
[
19.80059525,
9.47855869,
27.20050229
],
[
-19.85913347,
9.47587919,
-27.18779702
],
[
19.85913347,
-9.47587919,
27.18779702
],
[
19.80059525,
9.47855869,
-27.20050229
],
[
-19.80059525,
-9.47855869,
27.20050229
]
] |
[] | null | null | null | null | null | null | 59.54787
| 40.648119
| null |
CO_7820366525638662290008422
|
7820366525638662290008422441654706284855270527362232416387667256785349409171257629870859707499184994052274553956584984845294215841634657335268169297957484
|
506838282829535790342364219857500998166087381201019542227760004962841243361904552741415286648333492319063799132071669483265675780791240201313375706486170
|
[
[
6.99761728,
0,
0
],
[
0.00002462,
4.01023593,
0
],
[
0,
0,
10.58681007
]
] |
[
[
2.53631438,
2.37646222,
3.92763117
],
[
4.46132769,
1.63377404,
6.65917934
],
[
6.03500309,
1.63377545,
1.36573182
],
[
0.96263897,
2.37646092,
9.2210788
],
[
2.53630218,
0.37134431,
1.36577425
],
[
4.46133989,
3.63889205,
9.22103637
],
[
0.96262677,
0.37134273,
6.65913691
],
[
6.0350153,
3.63889358,
3.9276736
],
[
2.21479879,
1.41207231,
5.40236831
],
[
4.78284328,
2.5981639,
5.18444219
],
[
1.28406822,
1.41208847,
0.10899713
],
[
5.7135739,
2.59814779,
10.47781305
],
[
4.78283107,
0.59304593,
0.10896279
],
[
2.21481099,
3.41719033,
10.47784739
],
[
5.7135617,
0.59302977,
5.40240266
],
[
1.28408026,
3.41720649,
5.1844078
],
[
0.25425459,
2.43925285,
2.85976161
],
[
6.74338748,
1.57098341,
7.72704889
],
[
3.75307186,
1.57094591,
2.43367727
],
[
3.24457021,
2.43929035,
8.15313302
],
[
0.25424238,
0.43413483,
2.43364347
],
[
6.74339968,
3.57610143,
8.15316681
],
[
3.244558,
0.43417233,
7.72708263
],
[
3.75308406,
3.57606393,
2.85972782
]
] |
[
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_4336"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6468086747367993898291352
|
6468086747367993898291352551877170716140799812849455651173330063644218324460209659623852258023393697978482068287384122304325826091981509259353033817745229
| 2025-04-16T17:02:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.11142
|
[
[
25.2981649,
49.60921773,
94.26628538
],
[
12.30448181,
-46.80260462,
-1.83643875
],
[
-21.87770075,
-24.74425836,
38.65734344
],
[
17.63874315,
11.38289693,
-15.23404113
],
[
16.79773526,
-23.20292491,
41.13299506
],
[
-26.26554763,
-18.18109873,
28.76297871
],
[
19.03030622,
11.9128901,
-56.20673637
],
[
-20.05508674,
25.84793667,
-3.5001312
],
[
27.24657307,
27.6543961,
22.39219704
],
[
22.94173779,
1.87342855,
-76.84580694
],
[
-7.87789626,
18.04532779,
9.56240976
],
[
-14.45315979,
13.37087644,
-67.12449656
],
[
-23.1035141,
5.85151414,
37.00064732
],
[
24.52199195,
9.09169659,
0.13434343
],
[
-42.54465184,
11.0523205,
20.86610142
],
[
-38.6501512,
13.06936966,
-60.28380609
],
[
-43.76595218,
-19.71595369,
54.63140066
],
[
90.8642496,
-70.09288571,
-81.4184477
],
[
-1.31426069,
-3.78925462,
-13.75243531
],
[
-16.38305551,
-33.2198304,
17.93569529
],
[
-6.31608433,
28.51346173,
36.81105389
],
[
5.96307048,
12.4734852,
-25.95113259
]
] |
[] | null | null | null | null | null | null | 140.70639
| 53.410532
| null |
CO_1115077946625543094500920
|
11150779466255430945009209183308969350022144051669884493249438297656171097389120645473680760881610985507127051509104261134927821022655767780016265199273840
|
2896373710056705904063729290640015296878160533365725164996432914718833300373597653597435165219384669675315628496607721397916691636413018197327823866205081
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.35007399,
3.06166002,
3.223842
],
[
4.61696699,
3.16967002,
5.52402601
],
[
4.23582602,
1.98770098,
1.58242498
],
[
1.20594299,
2.95277799,
8.14991402
],
[
1.597671,
0.46474299,
1.15700901
],
[
3.40419201,
5.27429901,
7.939233
],
[
1.40115002,
0.26473002,
6.042351
],
[
3.822604,
4.93781901,
3.62546102
],
[
3.11181999,
3.17000901,
4.50136097
],
[
0.634202,
2.21834199,
0.68928798
],
[
4.77479702,
3.67110801,
7.41719297
],
[
3.51269801,
0.53107901,
0.66067198
],
[
2.027562,
4.39808097,
9.10929301
],
[
2.90037701,
0.313004,
4.95486699
],
[
0.46658601,
4.59145398,
4.79477801
],
[
4.80700301,
3.40235301,
2.813807
],
[
0.84034199,
2.06406698,
4.767814
],
[
2.253959,
1.80426502,
2.54711098
],
[
2.21306498,
4.18636901,
6.85468602
],
[
5.113395,
0.72742102,
2.51990402
],
[
2.307296,
1.24783398,
7.43020603
],
[
2.20664199,
4.65473199,
2.615872
]
] |
[
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_2404"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6463621562837740493787984
|
6463621562837740493787984172428867720089883431234931550921664028445681258236479248327598330474418225864578280230346228637015019293796305075385727439635481
| 2025-04-16T20:19:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,888.499471
|
[
[
7.22371141,
-9.53432652,
75.44169942
],
[
-7.22371141,
9.53432652,
-75.44169942
],
[
7.20414261,
9.54265212,
-75.47235032
],
[
-7.20414261,
-9.54265212,
75.47235032
],
[
7.22371141,
-9.53432652,
-75.44169942
],
[
-7.22371141,
9.53432652,
75.44169942
],
[
-7.20414261,
-9.54265212,
-75.47235032
],
[
7.20414261,
9.54265212,
75.47235032
],
[
27.43301133,
29.35197896,
-67.34221513
],
[
-27.43301133,
-29.35197896,
67.34221513
],
[
-27.41293886,
29.34929918,
-67.34522362
],
[
27.41293886,
-29.34929918,
67.34522362
],
[
-27.43301133,
-29.35197896,
-67.34221513
],
[
27.43301133,
29.35197896,
67.34221513
],
[
27.41293886,
-29.34929918,
-67.34522362
],
[
-27.41293886,
29.34929918,
67.34522362
],
[
-58.42493699,
17.60160641,
-0.21683039
],
[
58.42493699,
-17.60160641,
0.21683039
],
[
-58.42490216,
-17.60935159,
0.20562202
],
[
58.42490216,
17.60935159,
-0.20562202
],
[
-58.42493699,
17.60160641,
0.21683039
],
[
58.42493699,
-17.60160641,
-0.21683039
],
[
58.42490216,
17.60935159,
0.20562202
],
[
-58.42490216,
-17.60935159,
-0.20562202
]
] |
[] | null | null | null | null | null | null | 78.416087
| 71.944154
| null |
CO_5620356901402407946651660
|
5620356901402407946651660861410446402753826335131218872897420367710806733497464435351658899389658624175646392919260724334740595452723454435151799115662922
|
2254657076837340744211941368308624029381486455567612335408331370779802214280828684407305861819125279877043389333359893066839118465050431457161314216147878
|
[
[
9.05756715,
0,
0
],
[
0.00002966,
4.13142438,
0
],
[
0,
0,
13.78490927
]
] |
[
[
3.28294988,
2.44827828,
5.11410302
],
[
5.77464653,
1.68314617,
8.67080644
],
[
7.81157843,
1.68314757,
1.77829658
],
[
1.24601799,
2.448277,
12.00661302
],
[
3.28293525,
0.38256615,
1.77835188
],
[
5.77466117,
3.74885835,
12.00655773
],
[
1.24600335,
0.38256462,
8.67075115
],
[
7.81159306,
3.74885989,
5.11415832
],
[
2.86678753,
1.45474474,
7.03433374
],
[
6.19080888,
2.67667963,
6.75057573
],
[
1.66206968,
1.45476141,
0.14192335
],
[
7.3955268,
2.67666304,
13.64298572
],
[
6.19079432,
0.61096745,
0.14187864
],
[
2.86680209,
3.520457,
13.64303043
],
[
7.39551223,
0.61095078,
7.03437845
],
[
1.66208411,
3.52047366,
6.75053102
],
[
0.32910027,
2.51296649,
3.72364793
],
[
8.72849615,
1.61845789,
10.06126154
],
[
4.85789536,
1.6184194,
3.16885063
],
[
4.19970105,
2.51300504,
10.61605864
],
[
0.3290857,
0.4472543,
3.16880664
],
[
8.72851071,
3.68417014,
10.61610263
],
[
4.19968648,
0.44729279,
10.06130546
],
[
4.85790993,
3.68413165,
3.72360394
]
] |
[
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_4305"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6476817342388544024549660
|
6476817342388544024549660382216627333993775061280415618251332269804905420735100041416638246112729852141039256018165143205284144010885735162026989683720068
| 2025-04-16T16:25:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.401826
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-28.12384992,
38.62948415,
39.00124828
],
[
28.12384992,
-38.62948415,
-39.00124828
],
[
28.11814097,
-38.61174831,
38.98337258
],
[
-28.11814097,
38.61174831,
-38.98337258
]
] |
[] | null | null | null | null | null | null | 61.678889
| 41.110921
| null |
CO_7219915343841630191567898
|
7219915343841630191567898842503073079801254843879962812707569042737596702165752664871719197714417710262195487224172804646795234800011787428943105293732715
|
3729067982808577801180371510728903878890186751642310326309572017387203699070579943152040863564160342919568927563389804795286386564809988639846740909828921
|
[
[
2.71548179,
0,
0
],
[
0.212605,
4.24943772,
0
],
[
-0.00000117,
-0.00005522,
4.25608405
]
] |
[
[
1.46404271,
2.12469111,
2.12804193
],
[
0,
0,
0
],
[
1.39917418,
0.82814195,
0.82944803
],
[
1.52891119,
3.42124026,
3.42663577
],
[
0.06486795,
1.29652677,
2.95749082
],
[
0.14773578,
2.95285564,
1.29859298
]
] |
[
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_1214"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6476169311152824596934554
|
6476169311152824596934554683867765427908239794113651759475534431889237919208218275158710955154362512832553910902338361791654336359749533277495710136658428
| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.08824
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-191.96091995,
84.11873748,
107.77552845
],
[
191.96091995,
-84.11873748,
-107.77552845
],
[
191.90507512,
-84.05579864,
107.68589823
],
[
-191.90507512,
84.05579864,
-107.68589823
]
] |
[] | null | null | null | null | null | null | 235.670366
| 157.077266
| null |
CO_3387296508829463266145955
|
3387296508829463266145955866546382070423269742150852794286414020356489589987112131650900130154539121457873808810254049765388375131248816488625215620091042
|
12586788441604847996101458238312534593610836497842022291499869888908360493652977756014413461904054087471038444102482006314344136558631101546206894248829099
|
[
[
2.84403315,
0,
0
],
[
1.71391298,
4.11339086,
0
],
[
-0.00001093,
-0.00005921,
4.55170572
]
] |
[
[
2.27896752,
2.05666569,
2.27585281
],
[
0,
0,
0
],
[
1.75603077,
0.80162766,
0.88706038
],
[
2.80190428,
3.31170372,
3.66464519
],
[
0.52293207,
1.25501414,
3.16291419
],
[
1.19096996,
2.85831742,
1.38879143
]
] |
[
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_1087"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6469646973038002733514857
|
6469646973038002733514857718329836149469112282906107758145383876233866442439784473714910807095935778801114144509027104984757599214107235614934374670059248
| 2025-04-16T17:32:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,038.821792
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.28138498,
0.30072337
],
[
0,
-1.09917265,
1.09917265
],
[
0,
3.10155732,
-3.10155732
],
[
0,
-0.30072337,
-1.28138498
],
[
0,
0.30072337,
1.28138498
],
[
0,
-3.10155732,
3.10155732
],
[
0,
1.09917265,
-1.09917265
],
[
0,
-1.28138498,
-0.30072337
],
[
0,
-0.61184312,
-0.61184312
],
[
-0.55719476,
-2.03137759,
1.74708881
],
[
0.55719476,
1.74708881,
-2.03137759
],
[
0,
-1.09169332,
-1.09169332
],
[
0,
-0.61184312,
-0.61184312
],
[
0.55719476,
-2.03137759,
1.74708881
],
[
-0.55719476,
1.74708881,
-2.03137759
],
[
0,
-1.09169332,
-1.09169332
],
[
0,
0.61184312,
0.61184312
],
[
0.55719476,
2.03137759,
-1.74708881
],
[
-0.55719476,
-1.74708881,
2.03137759
],
[
0,
1.09169332,
1.09169332
],
[
0,
0.61184312,
0.61184312
],
[
-0.55719476,
2.03137759,
-1.74708881
],
[
0.55719476,
-1.74708881,
2.03137759
],
[
0,
1.09169332,
1.09169332
],
[
0,
2.21279236,
-2.21279236
],
[
0,
2.07247413,
1.28786347
],
[
0,
-1.28786347,
-2.07247413
],
[
0,
-1.95858767,
1.95858767
],
[
0,
-1.28812252,
1.28812252
],
[
0,
0.89595012,
0.1215753
],
[
0,
-0.1215753,
-0.89595012
],
[
0,
1.28812252,
-1.28812252
],
[
0,
-0.89595012,
-0.1215753
],
[
0,
0.1215753,
0.89595012
],
[
0,
-2.21279236,
2.21279236
],
[
0,
-2.07247413,
-1.28786347
],
[
0,
1.28786347,
2.07247413
],
[
0,
1.95858767,
-1.95858767
]
] |
[] | null | null | null | null | null | null | 4.386264
| 1.684668
| null |
CO_7081453069718079344761848
|
7081453069718079344761848828051948842286618727067632861998421740525414284093411792930614837170643788436545596579094930156108495890935383630581579898822636
|
3939392786934091160075367456958248644599833300053787167517457135321786951140567073013293955706009184046955177891484122607880898524454689376300012036901285
|
[
[
5.93188753,
0,
0
],
[
0,
9.29428401,
-0.00002646
],
[
0,
-0.00002646,
9.29428401
]
] |
[
[
4.44891576,
6.970693,
6.970693
],
[
4.44891576,
6.97070623,
2.323551
],
[
4.44891576,
2.323551,
6.97070623
],
[
4.44891576,
2.32356423,
2.32356423
],
[
1.48297199,
6.970693,
6.970693
],
[
1.48297199,
6.97070623,
2.323551
],
[
1.48297199,
2.323551,
6.97070623
],
[
1.48297199,
2.32356423,
2.32356423
],
[
2.96594376,
4.63813353,
4.64159196
],
[
2.96594376,
4.76986658,
-0.1227378
],
[
2.96594376,
0.01799847,
4.62913031
],
[
2.96594376,
0.00553681,
0.00899524
],
[
0,
4.64159196,
4.63813353
],
[
0,
4.62913031,
0.01799847
],
[
0,
-0.1227378,
4.76986658
],
[
0,
0.00899524,
0.00553681
],
[
4.44891576,
5.55499977,
5.55499977
],
[
4.42190972,
5.51048641,
0.9351617
],
[
4.47592179,
0.9351617,
5.51048641
],
[
4.44891576,
0.94203232,
0.94203232
],
[
1.48297199,
5.55499977,
5.55499977
],
[
1.50997803,
5.51048641,
0.9351617
],
[
1.45596596,
0.9351617,
5.51048641
],
[
1.48297199,
0.94203232,
0.94203232
],
[
4.44891576,
8.38638629,
8.38638629
],
[
4.47592179,
8.43092612,
3.71194035
],
[
4.42190972,
3.71194035,
8.43092612
],
[
4.44891576,
3.7050962,
3.7050962
],
[
1.48297199,
8.38638629,
8.38638629
],
[
1.45596596,
8.43092612,
3.71194035
],
[
1.50997803,
3.71194035,
8.43092612
],
[
1.48297199,
3.7050962,
3.7050962
],
[
2.96594376,
6.0643465,
7.8770395
],
[
2.96594376,
6.06597779,
3.2394492
],
[
2.96594376,
1.40765281,
7.87543468
],
[
2.96594376,
1.45541515,
3.1917133
],
[
0,
6.04300493,
7.89838108
],
[
0,
6.0603135,
3.23640081
],
[
0,
1.41070119,
7.88109898
],
[
2.96594376,
7.89838108,
6.04300493
],
[
2.96594376,
7.88109898,
1.41070119
],
[
2.96594376,
3.23640081,
6.0603135
],
[
0,
7.8770395,
6.0643465
],
[
0,
7.87543468,
1.40765281
],
[
0,
3.2394492,
6.06597779
],
[
0,
3.1917133,
1.45541515
]
] |
[
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_7463"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6454842317585620740718184
|
6454842317585620740718184841553165418017932257108277875681785503540093328948028717011825263548192176430175218711748369507083288983389226686101132622988000
| 2025-04-16T17:54:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.833172
|
[
[
-2.84595342,
23.01201609,
2.13541297
],
[
45.12037198,
-12.18894417,
6.74519728
],
[
9.42929765,
25.51155305,
-1.52530513
],
[
-33.31570809,
4.2164225,
10.16028827
],
[
19.28679176,
-14.64867224,
-2.88238321
],
[
12.90779634,
-9.75486501,
-2.61957319
],
[
-16.0747554,
-27.96325621,
-6.60550872
],
[
-24.02865279,
-4.99849351,
-19.68825522
],
[
-30.27802025,
-2.07799423,
-24.86438548
],
[
-4.52354054,
-11.26878,
-4.07302584
],
[
24.66446533,
29.57606445,
-2.67473911
],
[
14.78384834,
35.90311198,
34.12451184
],
[
-10.63063054,
-15.8186685,
-19.22541294
],
[
-18.59295856,
18.83505255,
-14.55511732
],
[
20.51129651,
17.47180374,
38.19597058
],
[
6.45030912,
26.91434545,
-15.52691455
],
[
-7.94905594,
-25.93217251,
9.12800774
],
[
-7.21181758,
-45.09682923,
43.48638594
],
[
22.79054724,
-16.58370329,
3.84359521
],
[
7.4343708,
-8.16643899,
-10.34206686
],
[
-37.95359659,
19.67100919,
-11.2350855
],
[
-1.18952315,
-1.60294329,
-8.67775182
],
[
11.21513193,
-5.00963168,
-3.32385175
]
] |
[] | null | null | null | null | null | null | 63.061875
| 31.181637
| null |
CO_1281089818383583252021460
|
12810898183835832520214609918038950594914952643635194970876816342800933529449099460807515078306980560206100649562792346596828727452572396193088802105085989
|
3403157497804022860552513123016908823825095742862389285635902317177753057404161003270816994589745201635676512971094235914446077052281059746211502002482928
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.47763801,
7.035808,
2.26338201
],
[
4.42055799,
2.30619102,
2.33102801
],
[
1.38196401,
6.99218099,
2.20478902
],
[
1.49202901,
2.31159498,
2.35807802
],
[
2.968547,
4.56800302,
0.22088901
],
[
2.9801,
9.25936799,
4.60799098
],
[
0.00827601,
4.62375703,
0.022484
],
[
0.04425001,
0.04850799,
4.61485399
],
[
4.550772,
5.570481,
1.01439998
],
[
4.43084001,
0.97588,
0.857133
],
[
1.45177,
5.462169,
0.96714202
],
[
1.46930397,
0.83674999,
0.789137
],
[
4.44212403,
8.39813202,
3.74363202
],
[
4.498601,
3.698242,
3.86284898
],
[
1.40513298,
8.378332,
3.531365
],
[
1.53550902,
3.59873302,
3.874609
],
[
2.97513002,
1.46685198,
3.202556
],
[
0.008575,
6.20797703,
3.12946001
],
[
5.89863302,
1.46503701,
3.18771798
],
[
2.94560198,
7.90772002,
1.40686799
],
[
3.056468,
3.23875702,
1.48547701
],
[
5.90313701,
7.92779499,
1.32046901
],
[
0.006181,
3.30584198,
1.480756
]
] |
[
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_989"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6458403894203506612941932
|
6458403894203506612941932161929881321017140337866308041318001849620720851324295949378297556818395959730660021896949462146424505752379828706976272710288227
| 2025-04-16T18:49:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.199408
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-15.65536019,
2.44763832
],
[
0,
15.65536019,
-2.44763832
],
[
0,
15.65861358,
2.43810236
],
[
0,
-15.65861358,
-2.43810236
]
] |
[] | null | null | null | null | null | null | 15.847288
| 10.564277
| null |
CO_1121353671054290435559414
|
11213536710542904355594140467771035933809637470803173386506095283040383251007902059611228695066381621801138882683338271287534567607741136464999201510079862
|
11642200288917269028246999934045083367297798967500798261973986312370411197077556294055825881350132917278923054326935801004119347920119728780406891954016768
|
[
[
3.70851597,
0,
0
],
[
0,
3.48641287,
0
],
[
0,
-0.00006866,
4.9584538
]
] |
[
[
1.85425783,
1.74317221,
2.47922701
],
[
0,
0,
0
],
[
1.85425783,
0.67943718,
0.96632967
],
[
1.85425783,
2.80690724,
3.9921244
],
[
0,
1.06370761,
3.44555764
],
[
0,
2.42263681,
1.51289637
]
] |
[
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_1551"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6471975988838088223826421
|
647197598883808822382642163788449006956745774780771470028029768153018929934828282180496731782537365598262039203792538897710998834230394081443774487674224
| 2025-04-16T16:09:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.001578
|
[
[
51.33982297,
13.37683736,
-42.99616683
],
[
-7.50649621,
-10.56296209,
39.73055261
],
[
-40.3071412,
-17.46520607,
5.21091593
],
[
13.60470769,
18.96666749,
48.09305671
],
[
-36.43887016,
-4.78721125,
6.56047333
],
[
37.01130983,
-2.14958058,
-17.51832923
],
[
14.2900474,
12.51754805,
-20.20858617
],
[
-14.22448483,
-15.1862144,
13.17012362
],
[
-7.25227738,
-16.93221176,
-38.15574861
],
[
19.18676516,
-12.31542405,
-3.8073891
],
[
39.66985244,
-22.60956595,
11.75510189
],
[
17.73845465,
-41.04809472,
1.18867661
],
[
30.16040475,
60.96997139,
-10.99672056
],
[
6.40584028,
-3.54601313,
-19.14238747
],
[
-1.5327771,
-45.99312222,
14.41342056
],
[
-4.52070702,
-1.2619702,
25.38177107
],
[
-20.3869998,
22.0432551,
-33.38318062
],
[
-0.78342125,
16.73152887,
10.40138169
],
[
-17.2737024,
1.95863665,
-18.78805821
],
[
-4.14981746,
29.89290022,
35.83438718
],
[
-3.86077104,
11.09708295,
-27.59205889
],
[
-71.33362178,
11.73431565,
1.96897725
],
[
0.16389608,
-5.43116054,
18.87980113
]
] |
[] | null | null | null | null | null | null | 72.31913
| 39.925727
| null |
CO_1971000437953203180038018
|
1971000437953203180038018136192602224294440130350599837703273316911200143291026244547543227903334991432645516104358582840956797114961360165404766629221123
|
6522920011615928053827744906082540543819963441286768144262691469531245006941418112430769872253770321839109110033905907814253124584780912854358090259478157
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74892897,
6.74306,
1.33969698
],
[
3.82593601,
2.98296898,
1.15009002
],
[
0.06242,
6.59566101,
1.225869
],
[
-0.02749901,
2.80739803,
0.93630601
],
[
5.68860125,
2.76160022,
3.61208681
],
[
5.62682224,
-1.1313608,
3.60694881
],
[
2.0941842,
2.99058924,
3.67271179
],
[
1.86274123,
-0.84178178,
3.71642479
],
[
3.92194401,
4.82258897,
1.08744501
],
[
3.51695,
1.081603,
0.81117401
],
[
7.31590601,
4.73104703,
0.73502498
],
[
-0.086023,
0.91729998,
0.72016399
],
[
5.53344622,
4.57829721,
4.03960281
],
[
5.92201424,
0.89088324,
3.98090679
],
[
1.99891425,
4.89430223,
4.0921988
],
[
1.74944824,
1.1208842,
3.99608581
],
[
3.86531125,
2.56147523,
3.35382979
],
[
3.80826525,
-0.87337477,
3.2698628
],
[
0.06434425,
-1.0472748,
3.23748181
],
[
5.74323102,
6.519457,
1.58182399
],
[
5.81628003,
2.670037,
1.70169301
],
[
2.00817501,
6.466168,
1.61265402
],
[
1.73759001,
3.04650698,
1.73306401
]
] |
[
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_6270"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6462208753687057102527679
|
64622087536870571025276791020544843735529692460488722255049170401253162432129438743598521841748656370419893897865115663580722977009161791811632662617175
| 2025-04-16T16:56:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,067.980477
|
[
[
28.69997673,
-14.7205035,
-51.65055795
],
[
-11.46279527,
-56.22915256,
-7.94163294
],
[
-10.56264725,
-3.51597094,
64.9564106
],
[
-10.01312038,
-34.29578901,
-9.35026708
],
[
-4.60984716,
13.07133541,
19.01611766
],
[
-39.38241531,
8.83668046,
32.60341169
],
[
-12.83128445,
136.88041088,
-80.46307771
],
[
16.49113505,
31.54579736,
-11.115938
],
[
34.97902964,
-60.91793969,
102.54241293
],
[
-70.98535849,
86.77874244,
-49.00779195
],
[
-44.43174404,
-97.2297773,
33.66351668
],
[
10.04174948,
-2.23723771,
-90.02438214
],
[
-53.03049332,
-20.27696839,
-14.72534495
],
[
17.74790679,
0.18657106,
-51.27935382
],
[
-60.52341649,
-32.03394514,
22.68893231
],
[
61.3120079,
21.09165606,
6.128387
],
[
27.15046436,
1.8163524,
30.9694115
],
[
11.85172108,
-21.08575119,
4.37841569
],
[
33.55555632,
32.73864357,
-27.13333751
],
[
64.75904397,
-26.27553829,
42.95701536
],
[
22.50565655,
29.65790732,
21.29159036
],
[
-11.26112598,
6.21448382,
11.49606963
]
] |
[] | null | null | null | null | null | null | 159.295937
| 66.151578
| null |
CO_6387032973380751263633850
|
6387032973380751263633850784020250627104852386511639519634869622298652240501227055698069605675633036173601341326111526079706413763760264759588142219742957
|
12471593692761764668160489468800617851774598063290162549270066802548536442540362197859715628216913403159196536344223663340376971612510291755615655247334885
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.442026,
3.64253101,
3.49546699
],
[
3.63781599,
2.63165101,
5.94015799
],
[
4.16704901,
2.27735499,
1.23018301
],
[
1.30574301,
2.12489802,
7.93086898
],
[
1.76042899,
0.49661898,
1.27702398
],
[
3.52942699,
5.380009,
7.95543201
],
[
0.76409401,
5.327509,
6.19478199
],
[
4.10742201,
5.23475,
3.50188501
],
[
3.16059299,
3.84528501,
4.32521602
],
[
1.241054,
2.054007,
0.46875198
],
[
0.09121899,
3.82226903,
6.62178099
],
[
3.61517202,
0.59082698,
0.55010399
],
[
1.78205699,
0.01641301,
8.628526
],
[
4.20039401,
0.85479398,
5.12378201
],
[
1.20647597,
5.313122,
4.26807202
],
[
4.823694,
3.52221499,
2.54128003
],
[
4.76329101,
1.209849,
7.314872
],
[
2.53593301,
2.05408802,
2.36811799
],
[
2.80009501,
3.22194501,
7.70401498
],
[
4.92144399,
0.91354202,
2.22413701
],
[
2.228097,
0.94739201,
6.48921701
],
[
2.55400901,
4.62248599,
2.20664998
]
] |
[
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_2292"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1193780838729953668392810
|
11937808387299536683928101468942770257629749958697404913680100303843724466201640632799786008113779970621202921333469834459589468525021233432429402773154561
| 2025-04-16T20:56:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.025411
|
[
[
0.02543856,
-0.02482985,
0.01453142
],
[
-0.02543856,
0.02482985,
-0.01453142
],
[
0.01695215,
0.05571885,
28.65746003
],
[
-0.01695215,
-0.05571885,
-28.65746003
],
[
0.05601273,
0.01866619,
28.71274513
],
[
-0.05601273,
-0.01866619,
-28.71274513
]
] |
[] | null | null | null | null | null | null | 28.712806
| 19.136243
| null |
CO_5087907208170350115587348
|
508790720817035011558734841155329767125520850850413508561361882582096858884574279246560333510250084442065571748767945239098051577057819994736410428379115
|
10225229703867564983554459369771783172465794679646602427307521795430436735952880461079255661376654172681382601953968006480132179945294331250144074148022068
|
[
[
3.51634646,
0,
0
],
[
0.69629892,
3.44671731,
0
],
[
-2.10635472,
-1.72338486,
4.51047446
]
] |
[
[
0.52210298,
2.58516979,
1.12761874
],
[
1.58418768,
-0.86183734,
3.38285587
],
[
0.17411157,
0.86167429,
0.73471949
],
[
1.93217897,
0.86165807,
3.77575517
],
[
-0.17408849,
-0.86165541,
2.98995662
],
[
2.28037894,
2.58498768,
1.52051799
]
] |
[
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_6383"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194036940496599963476884
|
11940369404965999634768849938099647098260891914986114044138373034411539653334535613984952426088298135624569680127166658442637338646003119199764709892939064
| 2025-04-16T15:42:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.146747
|
[
[
-10.03401846,
-8.35162472,
-41.76729655
],
[
-28.12411578,
6.13166107,
-10.64464414
],
[
16.50796802,
16.87168629,
-17.18041334
],
[
28.04015287,
-23.486836,
9.56390693
],
[
40.24799426,
0.21636154,
7.54335975
],
[
25.40421529,
-0.01679813,
12.28022531
],
[
-46.17595035,
29.68890109,
17.62237876
],
[
-42.36590242,
-26.29370788,
0.22714296
],
[
22.01404531,
-4.28980725,
1.54849086
],
[
21.35420756,
2.06398064,
-1.60180286
],
[
-20.27306437,
13.14227821,
-0.94717719
],
[
-14.09955137,
18.80012701,
4.46397373
],
[
-21.53689556,
-52.51701147,
-2.12147639
],
[
-39.20996968,
-3.06505052,
10.50718038
],
[
25.53517961,
12.79587591,
16.58995102
],
[
25.89187353,
-6.73056817,
-6.31633631
],
[
14.89690212,
-13.55739171,
-5.89662653
],
[
-6.37204101,
27.99237484,
-5.67134456
],
[
-45.23018625,
12.62797812,
-19.35217936
],
[
20.35511051,
17.02369562,
6.51077826
],
[
-32.35680497,
2.20024791,
2.42813946
],
[
14.70830191,
-1.17798607,
8.98270792
],
[
14.67583192,
0.48823186,
25.07653524
],
[
36.14671729,
-20.55661164,
-11.84546655
]
] |
[] | null | null | null | null | null | null | 57.655854
| 34.113201
| null |
CO_2940216083794980673374747
|
2940216083794980673374747666145057417329585519579640019955924591028990432806678587586245555008922934856632615904014145260345184500508190017752676525247412
|
13293961608149740674955360631844466369116289970257977166464699883535423565507301105965713163696829391913628707029148769829298302147217666328476308297473494
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74229801,
6.63931401,
1.28863302
],
[
3.78641102,
2.88912998,
1.20431302
],
[
-0.04180299,
6.64486201,
1.24996799
],
[
-0.04194799,
2.90164402,
1.19871099
],
[
5.69765822,
2.87238221,
3.62547679
],
[
5.7439742,
-0.96277779,
3.6340728
],
[
1.94270922,
2.77906021,
3.59087384
],
[
1.98307724,
-1.02350977,
3.67552579
],
[
3.63907501,
4.77049301,
0.77070502
],
[
3.62160898,
0.95278898,
0.84266101
],
[
0.06272502,
4.75719801,
0.71202302
],
[
0.06437399,
0.98158501,
0.74852598
],
[
5.96706723,
4.85105125,
4.0609858
],
[
5.96019523,
0.99258422,
3.96355983
],
[
1.68101223,
4.73617121,
4.05449079
],
[
1.7770442,
0.92150921,
4.0941178
],
[
3.79973322,
2.97036324,
3.26906083
],
[
3.82678423,
6.32442322,
3.26367783
],
[
0.05027724,
2.74654121,
3.1825748
],
[
-0.02257777,
-1.07638976,
3.13167679
],
[
5.728666,
6.70662202,
1.55982302
],
[
5.63921298,
2.93392002,
1.54929599
],
[
1.89466702,
6.70132802,
1.65077499
],
[
1.825236,
3.06713902,
1.69278399
]
] |
[
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_4984"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194037642998721589701830
|
11940376429987215897018309185815513609407657972428678227063629621150640303424945591733984666774833797647213153117823839314350515860967351593425074935671077
| 2025-04-16T18:54:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,036.564472
|
[
[
15.96990122,
12.11455232,
37.14990014
],
[
31.74936248,
-6.68110385,
-15.41726818
],
[
-17.82920407,
0.07087995,
15.91593152
],
[
10.91626982,
16.50074094,
22.6699023
],
[
-7.92619184,
-9.15543328,
8.26850836
],
[
-15.79059942,
-19.1328096,
39.00922394
],
[
28.94700333,
-3.55165215,
-8.34221475
],
[
9.33131407,
18.5432986,
-28.7505744
],
[
-14.34454174,
-38.52702974,
-8.7493662
],
[
11.04971092,
-20.21436533,
-15.80739047
],
[
-24.93775608,
27.44518489,
-44.58733548
],
[
35.44611879,
18.49692686,
9.86449751
],
[
23.12919049,
17.29390087,
23.78965818
],
[
-3.82017138,
-42.61890382,
59.5310918
],
[
23.45214121,
11.9023397,
-3.13096983
],
[
-23.57118368,
34.96387562,
16.66598018
],
[
-2.44156556,
-2.4989775,
-27.22059572
],
[
-14.97248338,
-7.73021789,
0.60755433
],
[
-12.22100136,
-30.58197578,
-17.0567814
],
[
27.72019677,
-29.32004068,
-28.90103051
],
[
4.89253401,
-0.17401273,
-0.88235613
],
[
9.01923567,
11.24491534,
45.35523862
],
[
8.66229004,
40.91296053,
29.2343006
],
[
3.02539537,
36.16196219,
-6.43724684
],
[
21.11313482,
25.50662072,
17.96477909
],
[
-21.65518944,
-0.01585363,
2.0119277
],
[
-5.66805633,
-8.32079912,
-13.79525977
],
[
3.23516631,
-23.07511575,
-35.6544625
],
[
-17.20443881,
2.82695144,
15.3985111
],
[
4.09041174,
8.55240556,
-12.01854865
],
[
46.45616722,
4.80059517,
9.99898788
],
[
1.5703895,
22.09238335,
7.46712787
],
[
-48.81844342,
-24.47874762,
-34.74190309
],
[
-38.36144764,
-18.7452547,
39.01160983
],
[
-90.80380141,
-4.42468239,
13.16964089
],
[
-2.5823736,
17.46336604,
7.85040759
],
[
5.63367638,
0.5747276,
14.62849473
],
[
-0.59137879,
-11.53364012,
28.49694333
],
[
6.67733997,
0.09310022,
-32.3406014
],
[
-10.5045357,
0.51756764,
-9.05844319
],
[
10.14523928,
-11.58704301,
-28.43254895
],
[
-55.72883803,
-3.29488687,
11.49648243
],
[
20.72049384,
-2.83249957,
-3.24265924
],
[
-16.47660363,
-13.77122749,
-22.09856795
],
[
53.50349415,
1.31023096,
-26.83257224
],
[
29.79362928,
2.87681413,
-52.05800328
]
] |
[] | null | null | null | null | null | null | 91.860479
| 36.936649
| null |
CO_4302007938373560421869877
|
4302007938373560421869877776302007619102283045369979420176449719817169022030015763368600751624397785169315412394788785432253812279763975825119854006031653
|
12339362312660875926539367448411054529813554407034744385594458541022114494090017942923005391673397487268729661004023250313093581919414131016610523273490619
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.86334544,
4.88822944,
6.17532261
],
[
3.86096802,
6.71446601,
1.21924698
],
[
1.84905247,
0.92468544,
6.03996161
],
[
3.85913098,
2.72790798,
1.063011
],
[
-1.97569157,
4.85943945,
6.11676364
],
[
0.127555,
6.56270602,
1.17970098
],
[
-2.12683253,
1.01169647,
6.07895763
],
[
-0.0938,
2.72285,
1.21471902
],
[
3.63005148,
0.87886345,
8.56340863
],
[
5.68146799,
2.88662703,
3.75110702
],
[
3.87989246,
-3.03542056,
8.58220061
],
[
5.78762201,
-0.93716201,
3.576683
],
[
-0.13616757,
0.80840546,
8.30436864
],
[
1.915415,
3.11414001,
3.34973401
],
[
0.02776545,
-3.01184253,
8.53991263
],
[
2.13370501,
-0.912935,
3.68686098
],
[
2.07130348,
-0.86753054,
5.87612865
],
[
3.88472401,
0.91452,
0.77608802
],
[
-1.91002057,
2.98261443,
5.69617965
],
[
-0.21363002,
4.762939,
0.90001498
],
[
-2.19366958,
-0.91833854,
5.6322616
],
[
0.14530699,
0.83713698,
0.71237302
],
[
3.93922244,
2.67461946,
8.83477464
],
[
5.71538799,
4.74492301,
4.04517198
],
[
3.63602446,
-1.02705356,
8.86304461
],
[
5.90929002,
0.995472,
4.13073899
],
[
-0.10181958,
2.68998047,
9.02326265
],
[
1.86188502,
4.84934,
4.23486001
],
[
0.11859344,
-0.99461653,
8.80089761
],
[
1.87116599,
1.18903599,
4.20749398
],
[
1.72366747,
1.00266447,
8.03782163
],
[
3.84341998,
2.72759598,
3.08978902
],
[
1.98012745,
-2.89826353,
8.36618262
],
[
3.98547999,
-0.58280598,
3.14320502
],
[
-1.90790354,
0.76153845,
8.0163146
],
[
0.00968199,
2.76238298,
3.14952302
],
[
-1.87907455,
-2.82442753,
8.05450961
],
[
0.12561398,
-0.78113097,
3.084646
],
[
3.72621044,
4.59559247,
6.61574064
],
[
5.78890399,
6.58954801,
1.619153
],
[
3.64514647,
1.33106245,
6.62104665
],
[
5.75941998,
2.87081098,
1.47686999
],
[
0.00009546,
4.71315343,
6.5161226
],
[
2.09113799,
6.45522499,
1.76852101
],
[
-0.21396255,
1.03227844,
6.43012061
],
[
1.88100901,
3.04479303,
1.56639699
]
] |
[
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_7675"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194195209344543622467128
|
11941952093445436224671283285258518052375320501017741388799589580693773415006428352479787303184705886576082728081002356857346417620274269210429519818773545
| 2025-04-16T19:49:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.174051
|
[
[
10.97016959,
-17.44109678,
-34.57755911
],
[
-21.69987516,
37.69226959,
48.78771551
],
[
-18.69298517,
-7.94798544,
0.32445496
],
[
59.57465097,
18.81124422,
-55.16298189
],
[
24.4270868,
11.52073185,
77.05192584
],
[
34.22394361,
13.61394296,
40.2400254
],
[
45.24939123,
34.59079636,
-18.06422501
],
[
-39.62017153,
-21.34913509,
-11.13706709
],
[
-22.13205946,
24.81295541,
-7.5861072
],
[
13.97881554,
-1.95203925,
-5.1732268
],
[
36.32881779,
22.81863048,
60.29830949
],
[
20.52989278,
-74.35061454,
17.88255118
],
[
18.25044613,
70.10028067,
31.29288685
],
[
36.72506183,
-53.15025634,
9.00441036
],
[
-14.78862693,
23.15453817,
14.41024444
],
[
-5.83206425,
-15.58710396,
-15.40571722
],
[
-148.28531829,
5.78361465,
-40.92602962
],
[
-49.26778259,
-18.74601036,
-17.41249571
],
[
27.17723954,
4.96379165,
-16.73210956
],
[
6.91310242,
-35.4644911,
-7.48855058
],
[
4.17234577,
0.17978481,
-95.19162026
],
[
-19.79961564,
-5.88534143,
23.54713725
],
[
1.59753503,
-16.16850625,
2.01802169
]
] |
[] | null | null | null | null | null | null | 153.938058
| 55.363872
| null |
CO_5493306427532310835136210
|
5493306427532310835136210278569332915663497037958374126862219647529178708320010071349893189057105872062108658763440527177583024912416967042552332663570216
|
375517446391298794404240022571083946165541528347879352399117126029249472761462776754123844905605363388521849169047159308573573902480902964274510347900381
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82526798,
6.64016302,
1.270885
],
[
3.774298,
2.68936398,
1.27218
],
[
0.02664201,
6.77149899,
1.07512302
],
[
-0.17651998,
2.91433702,
1.24887
],
[
5.6402572,
2.85720022,
3.63216279
],
[
5.74548024,
-0.85433476,
3.46358882
],
[
1.97252122,
2.72586621,
3.79092681
],
[
2.01027225,
-1.01871177,
3.66622979
],
[
4.10934499,
4.583622,
0.94510702
],
[
3.49319401,
0.89438401,
0.74632402
],
[
7.058759,
4.83489801,
0.67512201
],
[
0.05798603,
1.15427502,
0.57350399
],
[
5.74938022,
4.6991642,
3.82708279
],
[
5.44201222,
1.07851822,
4.10678684
],
[
2.1210782,
4.64116622,
4.10198783
],
[
1.9767422,
0.88764721,
4.12999581
],
[
3.95606821,
2.80128121,
3.21945179
],
[
3.87862222,
-0.85714877,
3.25668279
],
[
0.03201723,
-0.95645279,
3.11421182
],
[
5.70825801,
-0.364881,
1.60144001
],
[
5.82232201,
2.36131801,
1.92944899
],
[
1.96262402,
6.54577399,
1.45844499
],
[
1.73861498,
3.01711102,
1.789223
]
] |
[
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_6308"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194137871515290965009821
|
11941378715152909650098218375649619223636609816845570889009115495883566130126663216107953711819403100133158678440420369472477881568576123982725433584998490
| 2025-04-16T18:26:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.5272
|
[
[
0.00008408,
-0.00008408,
0
],
[
-0.00008408,
0.00008408,
0
],
[
-0.00754218,
-0.0112081,
-6.66405402
],
[
0.00754218,
0.0112081,
6.66405402
],
[
-0.0112081,
-0.00754218,
-6.66405402
],
[
0.0112081,
0.00754218,
6.66405402
]
] |
[] | null | null | null | null | null | null | 6.664068
| 4.442751
| null |
CO_1318013851456797481457890
|
13180138514567974814578904869242871643558056767212227832076302500185140699144005030857566504969397232495583344498295550159974605400146015632655573498933709
|
3796129468128898518241836876676385986010738003988608065676875460395555646463495922097645412068480273534178080113203677406613687254224141450959783353210294
|
[
[
3.86140145,
0,
0
],
[
0.19294122,
3.85657813,
0
],
[
-2.02720562,
-1.92832167,
4.92954879
]
] |
[
[
0.14454992,
2.89258004,
1.23238706
],
[
1.88258664,
-0.96432405,
3.69716145
],
[
0.04827593,
0.96413822,
0.80298319
],
[
1.97886047,
0.96411766,
4.12656538
],
[
-0.04825688,
-0.96412011,
3.26775758
],
[
2.07539328,
2.89237594,
1.66179104
]
] |
[
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_6440"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194555890776638462040482
|
11945558907766384620404821587781683219176010843697975285893977511997858548663688453390450503118247739819735367725117361005831232313154812838904352166550036
| 2025-04-16T16:29:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.042723
|
[
[
8.34154317,
-53.84445336,
0.3523352
],
[
11.85991389,
47.41328636,
17.17625054
],
[
2.6372459,
2.73099674,
-10.10188284
],
[
-18.46524764,
-4.9325391,
13.89619578
],
[
2.90423286,
-6.27522589,
-25.35148398
],
[
-18.13573435,
-5.57420753,
-7.84404094
],
[
17.91359393,
12.30954014,
13.34361879
],
[
25.2479452,
-7.67055312,
-36.74849954
],
[
-2.23511087,
-6.80394557,
24.33618336
],
[
2.99114821,
38.61127266,
13.60990615
],
[
-15.68989416,
20.77442164,
-28.12967098
],
[
-24.97345824,
-8.95375011,
-17.57162028
],
[
-25.53217112,
-40.72034446,
23.33777203
],
[
-13.71192654,
-8.35193275,
32.10403459
],
[
7.73191778,
-0.04717638,
-6.76004354
],
[
-4.29349412,
-25.75004398,
-0.76747646
],
[
16.24478003,
7.61353982,
14.02326316
],
[
28.74953874,
28.88007638,
17.15527573
],
[
-31.03896897,
-10.56962262,
-5.54059711
],
[
-8.68528693,
6.07329074,
-24.2524863
],
[
32.29101845,
13.29546308,
24.03568421
],
[
-3.46412808,
-19.63496417,
7.87635718
],
[
-36.77027926,
18.05552144,
-3.18055986
],
[
46.08280822,
3.37135685,
-34.99851435
]
] |
[] | null | null | null | null | null | null | 57.964535
| 33.755614
| null |
CO_1338151522632665608134842
|
13381515226326656081348425169659590983910122326064670065626945783707919607769729358853762096573727968435378381564236469455235662271247642378109246363409725
|
963491342227186535987548842222928350295371443111589222711329588645635075309999486536189235958240623238263515889824667391114786843842061193132527832706923
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.75273699,
6.61720202,
1.252325
],
[
3.740086,
2.749442,
1.19851202
],
[
0.05592901,
6.721773,
1.273912
],
[
0.01800901,
2.942599,
1.115357
],
[
5.70781721,
3.03172124,
3.62492084
],
[
5.72799522,
-0.87035079,
3.61848583
],
[
1.79613824,
2.74538422,
3.64562082
],
[
1.86582723,
-1.07640479,
3.7443218
],
[
3.70264697,
4.67580103,
0.70082102
],
[
3.74260203,
0.83705099,
0.82850599
],
[
0.167792,
4.78998901,
0.81019699
],
[
0.16421503,
1.00208401,
0.80844398
],
[
6.00418023,
4.89519522,
4.00533779
],
[
5.75437724,
1.03178324,
3.87318482
],
[
1.72132824,
4.70911522,
4.11628382
],
[
1.99080223,
0.89912824,
4.06971183
],
[
3.77913023,
2.86031522,
3.13688982
],
[
3.76940422,
6.3255192,
3.21659682
],
[
0.00417822,
2.91014324,
3.1967168
],
[
0.02419425,
-0.84606176,
3.25225379
],
[
5.67646298,
6.56611498,
1.52259398
],
[
5.71919002,
3.05694997,
1.57827401
],
[
1.93855402,
6.48924399,
1.71783202
],
[
1.79835501,
2.77216302,
1.69549502
]
] |
[
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_5262"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194572226493592363813628
|
11945722264935923638136287571133653758398183948258807982086059650921668385122334314801272159727321406561037814602564640972826610690116998956406299709629694
| 2025-04-16T16:33:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.193726
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-124.23941946,
57.76789767,
66.17466054
],
[
124.23941946,
-57.76789767,
-66.17466054
],
[
124.22350298,
-57.74370429,
66.14832645
],
[
-124.22350298,
57.74370429,
-66.14832645
]
] |
[] | null | null | null | null | null | null | 152.15666
| 101.426562
| null |
CO_1095501362390021410470858
|
10955013623900214104708580210152046592641327982577513361258685822572945349814778177084479190117732340200431254537875077527042855884337608241031681375575478
|
3579141008080066636376048449980236026342865250959897969944627212436332611951381743731114368872716481968539616283764364687442200574075349379264093759357518
|
[
[
2.78060799,
0,
0
],
[
1.07244221,
4.22274055,
0
],
[
-0.0000069,
-0.00005709,
4.39177344
]
] |
[
[
1.92652154,
2.11134164,
2.19588677
],
[
0,
0,
0
],
[
1.59930576,
0.82293876,
0.85589198
],
[
2.25373727,
3.39974453,
3.53588156
],
[
0.32721285,
1.28837978,
3.05177963
],
[
0.74522235,
2.9343036,
1.3399939
]
] |
[
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_1133"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1194720059741701814728029
|
11947200597417018147280297974284113393481933626948150230389321328156718495859349311550293124187133547767709668287775972145927808543439162604581457226668702
| 2025-04-16T19:03:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.177018
|
[
[
2.81820597,
-22.42302292,
-12.73042545
],
[
24.80791804,
11.40038787,
41.73521134
],
[
6.81323663,
1.73029748,
18.63082266
],
[
-23.26372984,
1.36370378,
-15.31333075
],
[
-51.92063041,
-12.60406448,
-17.24075676
],
[
-11.34553651,
17.8072287,
4.19944259
],
[
91.41819124,
46.75929036,
60.08615972
],
[
17.14710388,
-38.86527435,
-3.33380758
],
[
-5.2797319,
-28.8952304,
11.18804218
],
[
11.86702205,
5.92005009,
-25.67768782
],
[
-42.03937667,
-2.48259897,
-36.3462875
],
[
17.44721145,
22.87806423,
-6.23839719
],
[
-3.88174612,
26.57319712,
40.50387109
],
[
-26.69223985,
-18.65355397,
65.49647825
],
[
7.79540249,
11.2040988,
18.42969215
],
[
24.47197525,
3.90256011,
27.20453202
],
[
42.80944883,
21.1899825,
12.64062053
],
[
-21.6372721,
-5.86262427,
-33.76608292
],
[
-18.3193391,
22.55899658,
-54.08699525
],
[
-81.3964443,
-38.32410818,
2.02238041
],
[
-0.59262426,
-16.09707364,
-27.31741084
],
[
25.92974471,
20.0137385,
-21.11589133
],
[
50.33669617,
-13.56985208,
-19.2223484
],
[
-37.29348591,
-15.52419314,
-29.74782435
]
] |
[] | null | null | null | null | null | null | 118.970852
| 46.145121
| null |
CO_3983033333122540829749409
|
3983033333122540829749409892928923646815083432029087844219576352270116862379165199013231888266957108137082334719324042495904826841150783316830936273369462
|
7826509235836287277975196086636096151979495666401328141740600466290026477855446854049649562289901091492136654089040787273626693327412928802401392707762117
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74717899,
6.76525502,
1.22405498
],
[
3.697473,
2.92575302,
1.18759901
],
[
0.03808399,
6.647032,
1.17897802
],
[
-0.028236,
2.77031799,
1.28578298
],
[
5.78326021,
2.72543223,
3.70358081
],
[
5.78785321,
-1.05769276,
3.5525758
],
[
1.76948723,
2.77962723,
3.56800984
],
[
1.92639522,
-0.87369778,
3.70136382
],
[
3.87358202,
4.874473,
0.74646198
],
[
3.68382102,
0.99655501,
0.89778799
],
[
0.22740302,
4.73491399,
0.92542999
],
[
-0.03667802,
0.92395401,
0.72006498
],
[
5.86321821,
4.65606324,
3.8034908
],
[
5.89848723,
0.93470721,
3.77431382
],
[
1.72996325,
4.81315724,
4.0336928
],
[
1.66690924,
0.96211425,
4.08681579
],
[
3.6126752,
2.54312924,
3.1418998
],
[
3.89328123,
-0.88161179,
3.43683182
],
[
-0.00821479,
2.61121625,
3.30852481
],
[
0.19033125,
-0.67543877,
3.10739379
],
[
5.75162499,
6.763267,
1.68186098
],
[
5.67161302,
2.76598901,
1.708494
],
[
1.89331,
6.81095699,
1.68859402
],
[
1.87567898,
3.07164401,
1.68143198
]
] |
[
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_4803"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1195890956601714314353786
|
11958909566017143143537861187470815433318943611815803040624839705440698733551690047853748100723431400102652595891612713454023465073439140067399455199561560
| 2025-04-16T17:20:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.640366
|
[
[
-28.20805093,
26.3672042,
21.30693322
],
[
9.35014109,
-34.77587732,
-56.5972437
],
[
25.90400519,
32.51887489,
26.71893069
],
[
-10.81135986,
-3.09514876,
-34.38554495
],
[
-42.6182532,
1.47440677,
5.11453456
],
[
-27.39661638,
-6.03542664,
9.63418524
],
[
46.41548375,
-4.46964077,
17.42747476
],
[
34.25593794,
2.8367323,
-6.03038927
],
[
-6.87264262,
-21.25726619,
-19.01454348
],
[
-13.82234952,
-0.99649429,
-8.00696449
],
[
-6.07402545,
-15.56939643,
-10.04150458
],
[
-0.88665907,
33.2792851,
26.66903997
],
[
-4.90258072,
-20.17118385,
-34.82809788
],
[
9.86211869,
3.80966996,
3.84406379
],
[
26.10245619,
-12.10987169,
-25.60244942
],
[
-21.84763054,
-2.22742175,
13.37085549
],
[
10.19729875,
19.4185327,
-7.50204634
],
[
12.30734309,
-12.74772019,
43.01746382
],
[
-8.39284017,
-17.49067266,
9.44285654
],
[
-12.13672362,
15.39774836,
-22.56113757
],
[
0.53305037,
-15.68632593,
21.44089188
],
[
20.84191513,
30.57125749,
1.9431678
],
[
-3.95110087,
-0.30927972,
28.8278278
],
[
-7.84890361,
1.26802202,
-4.18830443
]
] |
[] | null | null | null | null | null | null | 67.082299
| 33.352773
| null |
CO_3841739526137913426160999
|
3841739526137913426160999128535863342923902749751235346378506247097499048915919950357839496669649306677891388556163350658257368964804220427330924521252008
|
8915418752596855694442640557010220066062443553094203592849030376278607142497868963290814908379192327384219254822008918327627789516060952599639456928314516
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45573902,
6.91074098,
2.23934302
],
[
4.45036803,
2.43918798,
2.41766999
],
[
1.47405498,
6.91731198,
2.19669599
],
[
1.45253699,
2.25332299,
2.40871298
],
[
2.992968,
4.635928,
0.04978399
],
[
3.01217798,
0.08314798,
0.01377501
],
[
5.91172302,
4.671503,
4.52357102
],
[
5.89235301,
9.26281003,
0.03683899
],
[
4.52939297,
5.55387002,
0.95375701
],
[
4.47225099,
0.923855,
1.022055
],
[
1.510413,
5.56670199,
0.90975899
],
[
1.48268798,
0.79116402,
0.96136102
],
[
4.42328198,
8.45541598,
3.833205
],
[
4.42995702,
3.79512599,
3.743268
],
[
1.383559,
8.44602499,
3.77991098
],
[
1.574526,
3.822206,
3.68929398
],
[
2.970397,
6.01009098,
3.22490099
],
[
2.95682202,
1.44136902,
3.14430899
],
[
0.02849101,
6.11957299,
3.24631298
],
[
0.00699599,
1.50283402,
3.387128
],
[
2.99600601,
7.86309101,
1.366652
],
[
2.90832499,
3.12666701,
1.33737802
],
[
5.92815201,
7.759615,
1.30640099
],
[
0.007661,
3.24254101,
1.441199
]
] |
[
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_99"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1196194749181155778868056
|
11961947491811557788680567276396627813666203892855996553403499362939945150874764100649813573395199643616102726559795800544508871384214529760558481480973513
| 2025-04-16T17:45:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.858544
|
[
[
53.77061418,
-4.17273053,
30.37328214
],
[
12.24479609,
-6.30605857,
21.84250936
],
[
-23.25245181,
-39.25199658,
26.52287973
],
[
-3.24045539,
18.1429617,
8.15377563
],
[
7.59079491,
-43.67676305,
29.75043392
],
[
60.61993093,
39.94619359,
-33.55102263
],
[
-7.40679152,
0.30091929,
-23.50019897
],
[
-24.67177648,
-47.65414196,
47.89883164
],
[
-33.33549376,
15.81042699,
10.21655271
],
[
32.01579678,
-1.28516301,
35.91570541
],
[
-2.90060885,
10.83531513,
-22.80750619
],
[
-14.54779909,
-2.00931813,
-6.61120352
],
[
-10.51200768,
-26.47005045,
14.87736135
],
[
-7.67937532,
4.08636078,
4.58724212
],
[
-17.40018229,
-4.86078458,
-20.1513843
],
[
10.53730665,
26.74609745,
-30.59691293
],
[
-19.71470822,
13.47917966,
-106.40606647
],
[
-22.07648074,
0.67555177,
12.78164544
],
[
6.51983149,
66.32186353,
-18.35152228
],
[
-12.35981562,
-29.65040732,
7.49302113
],
[
-17.96694104,
20.72377499,
3.49034353
],
[
14.33323568,
-25.64945083,
-11.90412368
],
[
19.43255336,
13.91822041,
19.97636393
]
] |
[] | null | null | null | null | null | null | 109.053239
| 41.59622
| null |
CO_9536041025328307050399007
|
9536041025328307050399007199957219759110953020431179440729474660795157285348992333333974903130202357302998157571005329932402008716834216942779104851200166
|
2446582372504457253385723100794462565729712619377245326799185725573436928077444712422322257831118049955369925524790972596363806570096189749089303761174274
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.517212,
7.005547,
2.26874797
],
[
4.332026,
2.225352,
2.33291998
],
[
1.37489198,
7.32147,
2.09298598
],
[
1.42597298,
2.21103903,
2.31894298
],
[
3.07483701,
4.573158,
0.04639001
],
[
2.83090302,
9.12554801,
0.03343998
],
[
0.16372501,
4.685295,
4.63649199
],
[
5.820091,
0.274158,
4.61592102
],
[
4.58679003,
5.53196801,
0.89081301
],
[
4.33925398,
0.93058698,
0.85917102
],
[
1.68553601,
5.59319498,
0.96586998
],
[
1.52050801,
0.78000002,
1.05267299
],
[
4.46246301,
8.357774,
3.76100999
],
[
4.52382,
3.87082702,
3.63056901
],
[
1.50239602,
8.22132601,
3.86679299
],
[
1.47145497,
3.528767,
3.94730202
],
[
3.06957598,
1.46691903,
3.71802799
],
[
0.25767302,
6.05963901,
3.10018799
],
[
5.92329702,
1.03140303,
3.049568
],
[
3.05475701,
7.98164301,
1.57264203
],
[
2.98740698,
3.10072002,
1.42447398
],
[
5.74180399,
8.132566,
1.49800501
],
[
5.88678803,
3.02514298,
1.34716701
]
] |
[
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_884"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1196559386519293881654270
|
11965593865192938816542702689633750100463863100116523132126500572069341335340509971696726261970312949689369107161334978181711338515841654816721157017604399
| 2025-04-16T20:26:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.769176
|
[
[
0.02114297,
-0.02114297,
0
],
[
-0.02114297,
0.02114297,
0
],
[
0.00817158,
0.00751415,
-81.77419712
],
[
-0.00817158,
-0.00751415,
81.77419712
],
[
0.00751415,
0.00817158,
-81.77419712
],
[
-0.00751415,
-0.00817158,
81.77419712
]
] |
[] | null | null | null | null | null | null | 81.774198
| 54.526099
| null |
CO_8826697986678567843223927
|
8826697986678567843223927618811311411535319562286368584561521155917373569760014131787212774169479371859194603704509915263835397773964018335144392958829378
|
3906906621621964316621826787480244557136344892928568561200802314953225229439803027345337569477968785454852874641716499179504671664568510344738356649904293
|
[
[
3.70458276,
0,
0
],
[
1.74332664,
3.26875292,
0
],
[
-2.72398951,
-1.63439734,
4.89249232
]
] |
[
[
1.30740757,
2.45169057,
1.22312276
],
[
1.41651218,
-0.81733512,
3.66936897
],
[
0.43587005,
0.81718407,
0.79694692
],
[
2.28804955,
0.81717137,
4.09554485
],
[
-0.43583484,
-0.8171629,
3.24319308
],
[
3.15975437,
2.45151826,
1.64929864
]
] |
[
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_6753"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1195161173856255940992987
|
11951611738562559409929879061395265841808597616244030718200694239310067208745608608649620274529534441960553138072829561584242278849058088505203261959101906
| 2025-04-16T19:01:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.080353
|
[
[
-29.56740987,
25.99367024,
-73.93863552
],
[
-116.12174491,
22.15144621,
-12.685257
],
[
49.05433865,
76.44155894,
-62.46815847
],
[
99.5112667,
-19.65838773,
-55.89591758
],
[
3.03703722,
70.32697574,
49.40498076
],
[
-64.58436674,
-75.3217753,
-6.43239151
],
[
-16.21416423,
106.30301069,
18.78541381
],
[
73.08368397,
-94.30401669,
16.64686636
],
[
-2.53826176,
-5.86470921,
1.59080457
],
[
8.55493813,
-32.77488478,
33.630466
],
[
-11.88489775,
-23.24994728,
3.28169887
],
[
31.39107342,
-31.39007993,
-26.68175231
],
[
-2.0737615,
-10.28832818,
54.75958044
],
[
27.48945074,
-3.72220196,
-49.27209233
],
[
14.97550575,
57.54631698,
22.42049008
],
[
-19.96711478,
0.30884597,
-13.10046111
],
[
-32.18871806,
-59.29083785,
42.42360825
],
[
-34.54356392,
-3.08459836,
14.49669801
],
[
-10.42132138,
-30.43512981,
-8.45745143
],
[
12.7471814,
-18.65049649,
14.11215868
],
[
33.38731539,
21.37695955,
-13.20685437
],
[
-10.75171604,
-2.55506697,
23.77064912
],
[
-19.08559812,
18.6439478,
5.87129273
],
[
16.71084767,
11.49772789,
20.94425035
]
] |
[] | null | null | null | null | null | null | 120.464063
| 61.566098
| null |
CO_4784168935139029665604856
|
4784168935139029665604856588860289746402433786798450932400320573811604448186195303863644370774536325285826667442500778079779362346054495444465866595479175
|
3179617474320521402814840523669531611149264918865790180661675569917824781520690834829939549512928319476140931077013912660682383169265705597391775431891715
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.49250202,
7.13619901,
2.45421402
],
[
4.57037003,
2.35021799,
2.23853698
],
[
1.464968,
6.58965998,
2.527882
],
[
1.38981002,
2.39686602,
2.47368298
],
[
3.10761102,
4.49788401,
0.00219101
],
[
2.91743398,
0.23695599,
4.45753901
],
[
0.03924199,
4.44936402,
4.64675999
],
[
5.80987402,
0.24030299,
4.63212898
],
[
4.55034702,
5.3749,
0.857707
],
[
4.34116002,
1.26802601,
0.58646302
],
[
1.52563002,
5.44878997,
0.92700699
],
[
1.24511697,
1.18535101,
0.80443202
],
[
4.38044598,
8.716778,
3.48751901
],
[
4.45281902,
3.48064098,
3.88302101
],
[
1.39588698,
8.34000798,
3.77262802
],
[
1.58281001,
3.660127,
3.758823
],
[
3.13452598,
6.07727998,
3.24876
],
[
2.99063999,
1.39761199,
2.98085503
],
[
5.903029,
6.067919,
3.440788
],
[
5.891036,
1.408418,
3.07919098
],
[
2.88346397,
7.72519599,
1.52873698
],
[
2.99033799,
3.25303099,
1.40619101
],
[
0.01534799,
7.73014702,
1.41498599
],
[
0.00933199,
3.22459899,
1.42616798
]
] |
[
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_226"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6504200823779213036212987
|
650420082377921303621298792988822375786819494034790183849763493734093646457609298187357901874350286020323735486971067017397152222343514553004172757149541
| 2025-04-16T17:10:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.908321
|
[
[
-1.2601582,
0.04068374,
-2.02262532
],
[
1.13132072,
-0.96037934,
-0.1197701
],
[
1.34256081,
4.30079847,
0.49620779
],
[
0.47253225,
0.88479101,
0.02462005
],
[
2.35248119,
-0.82469248,
0.63402856
],
[
-1.37012648,
1.5774348,
-0.01140402
],
[
-0.10768743,
1.46770434,
-1.49703277
],
[
0.71554979,
-0.45837172,
-0.32808605
],
[
0.93068002,
2.90486961,
-1.5565857
],
[
-1.61721594,
-1.53402257,
-0.47067807
],
[
-1.71344329,
1.08402543,
1.75089459
],
[
0.95274627,
1.53983628,
3.10723143
],
[
-0.54612653,
-1.01352345,
-0.29861748
],
[
-1.60856843,
-0.21213561,
1.34328844
],
[
0.71539577,
-1.73464912,
-1.11776183
],
[
0.9040798,
-0.69014606,
1.30040112
],
[
1.27549399,
-1.38914942,
0.23327859
],
[
0.79902997,
-3.56734495,
-1.51228475
],
[
-2.25877226,
1.90158172,
1.08913273
],
[
-0.98597899,
-1.54115875,
-1.29737848
],
[
-0.09743799,
-1.28690509,
1.59347019
],
[
0.50716391,
0.31463192,
0.13633748
],
[
-0.53350507,
-0.8038853,
-1.47668056
]
] |
[] | null | null | null | null | null | null | 4.532721
| 2.258206
| null |
CO_1905069369894684204017480
|
1905069369894684204017480136968456752907445542907794429107106832446506968707947765976021418489512597908407802159518614003877681364501303395987058729302869
|
9796399080318489944074199568303391827225303058336914071913892453429883976432392948459076032793007896265569314206258701124981998423918397777049702107567748
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.83505462,
3.34100315,
3.42055767
],
[
3.31859291,
2.18528482,
5.76383838
],
[
4.51587904,
1.96838094,
1.38319137
],
[
0.86767258,
3.27717723,
7.94982485
],
[
1.87487228,
0.60970462,
1.13255685
],
[
3.2181458,
5.11764537,
7.95285369
],
[
0.67106261,
0.5868138,
5.74288187
],
[
4.39346638,
4.87390273,
3.45743779
],
[
1.60852705,
1.90891054,
4.70689404
],
[
3.52264363,
3.58293712,
4.54146928
],
[
0.84971091,
2.01014228,
0.08547536
],
[
3.57171809,
0.85761124,
0.08077302
],
[
1.72175058,
4.66350425,
9.17678167
],
[
4.19845267,
0.80453606,
4.73466331
],
[
0.93619366,
4.65037406,
4.57875675
],
[
0.1571594,
3.39444427,
2.43883607
],
[
4.97929009,
2.14295221,
6.77787402
],
[
2.76164773,
2.18982151,
2.11540203
],
[
2.54319251,
3.35950437,
7.16676321
],
[
0.23899484,
0.58929139,
2.21939668
],
[
4.97028362,
4.81342884,
7.29893754
],
[
2.34238951,
0.68110171,
6.78688935
],
[
2.78648736,
4.92558265,
2.4813682
]
] |
[
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_2905"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6507934717855759247080325
|
6507934717855759247080325144008827430870068548698662565431679396695616593907517354087792586230351957712171433518959324826314613918432506986690964290212304
| 2025-04-16T18:04:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.850151
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-172.42636009,
77.05145018,
93.14692162
],
[
172.42636009,
-77.05145018,
-93.14692162
],
[
172.4582004,
-77.11804815,
93.22651193
],
[
-172.4582004,
77.11804815,
-93.22651193
]
] |
[] | null | null | null | null | null | null | 210.666103
| 140.415516
| null |
CO_5887682947318145404256206
|
5887682947318145404256206831623930910657323364751946847045289275692459278805979365404781908385983646799809305089223090727776087528717919152946164570669619
|
11381527504759094892080632791591258904424794965044593831777870690290817098438893402901260696934703513592201519731204780359791513451471153574105370154890638
|
[
[
2.76000333,
0,
0
],
[
1.26880498,
4.13419079,
0
],
[
-0.00000845,
-0.00005668,
4.37510629
]
] |
[
[
2.01439998,
2.0670671,
2.18755314
],
[
0,
0,
0
],
[
1.62727143,
0.80568193,
0.85264376
],
[
2.40152859,
3.32845226,
3.52246248
],
[
0.38712509,
1.26136222,
3.04019788
],
[
0.88167162,
2.87277177,
1.33490841
]
] |
[
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_1363"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6507406945542994260596897
|
650740694554299426059689778760065898805721275102482856992161288658928551792003231585101565807861118405886360747513489248667689588748328647175949146659156
| 2025-04-16T18:21:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,894.400749
|
[
[
3.48487241,
-2.4280766,
65.37861811
],
[
-3.48487241,
2.4280766,
-65.37861811
],
[
3.3764432,
2.42962983,
-65.40163595
],
[
-3.3764432,
-2.42962983,
65.40163595
],
[
3.48487241,
-2.4280766,
-65.37861811
],
[
-3.48487241,
2.4280766,
65.37861811
],
[
-3.3764432,
-2.42962983,
-65.40163595
],
[
3.3764432,
2.42962983,
65.40163595
],
[
46.89946192,
17.87071341,
-55.12542555
],
[
-46.89946192,
-17.87071341,
55.12542555
],
[
-46.93531809,
17.87731081,
-55.19597651
],
[
46.93531809,
-17.87731081,
55.19597651
],
[
-46.89946192,
-17.87071341,
-55.12542555
],
[
46.89946192,
17.87071341,
55.12542555
],
[
46.93531809,
-17.87731081,
-55.19597651
],
[
-46.93531809,
17.87731081,
55.19597651
],
[
-44.96225478,
13.44265191,
7.54828528
],
[
44.96225478,
-13.44265191,
-7.54828528
],
[
-44.95452375,
-13.44994892,
-7.52912221
],
[
44.95452375,
13.44994892,
7.52912221
],
[
-44.96225478,
13.44265191,
-7.54828528
],
[
44.96225478,
-13.44265191,
7.54828528
],
[
44.95452375,
13.44994892,
-7.52912221
],
[
-44.95452375,
-13.44994892,
7.52912221
]
] |
[] | null | null | null | null | null | null | 74.626524
| 62.547095
| null |
CO_6675810359709390161407172
|
6675810359709390161407172229999638322219331157247122089437577461854919888645376648443840571809393471435732252738562598890424321171354165845202845505160405
|
439351637186802403207569614924165925701351731269735798170370379611522006249664960111629187530854736042639201009842165599230738491192339749416590533907261
|
[
[
8.78066394,
0,
0
],
[
0.00002765,
3.54476212,
0
],
[
0,
0,
13.59027853
]
] |
[
[
3.18258486,
2.1006227,
5.04189642
],
[
5.59810698,
1.44413929,
8.54838223
],
[
7.57276696,
1.4441405,
1.7531886
],
[
1.20792487,
2.10062168,
11.83709017
],
[
3.18257116,
0.3282417,
1.75324309
],
[
5.59812067,
3.21652041,
11.83703569
],
[
1.20791117,
0.32824043,
8.54832774
],
[
7.57278066,
3.21652168,
5.04195091
],
[
2.77914543,
1.24817098,
6.93501509
],
[
6.00154647,
2.29659102,
6.65526356
],
[
1.61125754,
1.24818525,
0.13991954
],
[
7.16943441,
2.29657674,
13.45035874
],
[
6.00153277,
0.52420996,
0.13987546
],
[
2.77915907,
3.02055203,
13.45040283
],
[
7.16942071,
0.52419568,
6.93505924
],
[
1.61127106,
3.02056637,
6.65521942
],
[
0.31903867,
2.15612525,
3.67107326
],
[
8.46165316,
1.38863674,
9.91920539
],
[
4.7093822,
1.38860379,
3.12410922
],
[
4.07130969,
2.15615826,
10.46616919
],
[
0.31902497,
0.38374419,
3.12406582
],
[
8.46166686,
3.1610178,
10.46621259
],
[
4.07129599,
0.38377714,
9.91924867
],
[
4.7093959,
3.16098485,
3.67102992
]
] |
[
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_4111"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6507856166702594950181801
|
6507856166702594950181801503967178851899764912290682470624318657070934608758851662784479542270578778886146965868446847071731950730980283085370826830690519
| 2025-04-16T20:35:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.792919
|
[
[
7.10920943,
28.45178903,
-10.26999777
],
[
-3.44433561,
-13.64818985,
25.70106267
],
[
-7.39286881,
-13.62525609,
22.98151893
],
[
-5.38620923,
18.97056444,
34.00111066
],
[
-15.96447228,
2.20218591,
-8.9671411
],
[
-34.6350271,
-25.81846102,
-35.29519383
],
[
13.3172145,
1.46347841,
-21.90548331
],
[
5.85212966,
13.41204971,
-4.49069286
],
[
-3.93768892,
-15.4877141,
-13.78864142
],
[
-13.18345883,
-0.87907498,
10.90364837
],
[
-3.49345679,
8.99799473,
8.17796193
],
[
12.59664148,
-28.06851611,
45.94423887
],
[
39.22937738,
-16.43176416,
1.72849255
],
[
13.30996647,
33.25363647,
-1.45790933
],
[
-25.74567819,
8.25288576,
-12.63966187
],
[
-26.42962549,
-7.02673662,
-0.96848098
],
[
3.4131598,
-12.1031064,
1.02494842
],
[
17.20885359,
14.52876227,
1.25263697
],
[
2.68053214,
6.44428507,
-39.23036407
],
[
24.86449051,
0.04589581,
-5.71194422
],
[
-1.00349061,
-4.36868381,
-5.64261777
],
[
1.03472928,
1.43397501,
8.65249503
]
] |
[] | null | null | null | null | null | null | 55.784664
| 27.317786
| null |
CO_3157450831998496433255712
|
3157450831998496433255712556088587318608248721940925656257494052933091007451154989631278840441432716135028631146267289898901335449107080235955025598267604
|
3176235897638822699474261840395944789249434669298706941636324846629769138516237176905664400744312217049199537797350827489681888401985727174653122801670965
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.85611901,
6.56837499,
1.257531
],
[
3.717105,
2.83101701,
1.14298
],
[
-0.00849599,
6.69251198,
1.01853402
],
[
-0.10922599,
2.85438399,
1.05559701
],
[
5.63552821,
2.93036321,
3.55945484
],
[
-1.2985788,
-0.82900278,
3.81926081
],
[
1.82130025,
2.78123423,
3.65691479
],
[
1.70376522,
-1.05506476,
3.77823079
],
[
3.70580902,
4.75593799,
0.85682602
],
[
3.96957001,
0.88613599,
0.85773801
],
[
0.01855602,
4.79486099,
0.66303798
],
[
7.33183399,
1.03718799,
0.66085899
],
[
5.35922323,
4.90628423,
4.00791181
],
[
5.60600324,
0.90175322,
3.9550958
],
[
2.1507542,
4.69896221,
4.18604282
],
[
2.11961021,
0.9013992,
4.05692781
],
[
3.68932922,
2.89955324,
3.15886581
],
[
-0.08917378,
2.77004922,
3.2003768
],
[
5.78826702,
6.56458502,
2.05620102
],
[
5.59357499,
2.984374,
1.61234699
],
[
1.962008,
6.68672702,
1.86802199
],
[
1.78718202,
2.750959,
1.51354499
]
] |
[
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_5571"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6500681304518828227720896
|
6500681304518828227720896626702969445417884817375592564368561675894040485398905607158389642592785855720112746383317789385729854299403783138962408414563009
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.064957
|
[
[
2.41072553,
72.47126724,
20.09917762
],
[
9.32041374,
-74.0357867,
-33.82715371
],
[
12.82609306,
51.93313268,
-1.11428449
],
[
-15.17751791,
-55.26616365,
-6.05101441
],
[
-49.57634175,
-34.55951578,
-6.25757414
],
[
3.83757143,
33.57439041,
20.05259609
],
[
54.19394116,
-45.97301464,
-10.68306797
],
[
-14.03172182,
45.86909816,
9.13330389
],
[
-14.40155476,
11.44742411,
11.42871601
],
[
11.11303454,
4.74003514,
-0.00625481
],
[
0.65442975,
-32.26217955,
-10.39259432
],
[
-36.94762212,
2.65573712,
2.06621932
],
[
35.04305313,
-26.72041398,
-22.71994703
],
[
-17.53012509,
55.16843913,
52.87145256
],
[
11.04608664,
-22.94090539,
-19.16672778
],
[
14.29634411,
51.22575474,
62.29252258
],
[
17.21205773,
-3.33563347,
-20.91384434
],
[
-3.65604455,
-17.36850987,
12.71103842
],
[
-35.12942289,
-47.85419517,
37.97965094
],
[
-17.76734253,
-13.59599732,
18.29440422
],
[
21.06236953,
-42.11455221,
38.94531936
],
[
41.02148063,
60.55039441,
-72.64895297
],
[
-18.66623121,
-9.23514958,
-29.7636709
],
[
-11.15369026,
35.62633028,
-52.32930706
]
] |
[] | null | null | null | null | null | null | 103.087257
| 52.035366
| null |
CO_2837709491291836097782577
|
2837709491291836097782577719008285000350684396453600137583789658394913340916042342205183804115487259069832905508220167022131788572912967659989008351338672
|
978726877090512588390720636912804670249862813973563441404567238839039467423287128785280555960306954108600597283576849886611454476416544551992665536207388
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.398183,
6.805499,
2.34439799
],
[
4.45287998,
2.42547599,
2.41309001
],
[
1.46665798,
7.01501498,
2.25043601
],
[
1.47178402,
2.350123,
2.33969101
],
[
2.96968102,
4.63722998,
4.64780602
],
[
2.997873,
0.01686398,
4.57205202
],
[
5.91079198,
4.73263498,
0.03008198
],
[
0.02137299,
9.19420198,
0.01309301
],
[
4.47028001,
5.535888,
0.85030598
],
[
4.42997401,
0.88921199,
0.83189902
],
[
1.499102,
5.65474899,
0.82178999
],
[
1.60005399,
0.91823699,
0.84883201
],
[
4.37504499,
8.30533401,
3.77296701
],
[
4.55359998,
3.67663902,
3.73479698
],
[
1.41832801,
8.37318798,
3.76704901
],
[
1.46517697,
3.678308,
3.70329199
],
[
2.94111101,
6.030233,
3.29623001
],
[
3.02661002,
1.44058198,
3.183098
],
[
0.05149,
6.10350902,
3.11458299
],
[
0.04126201,
1.39251998,
3.15088301
],
[
2.90269697,
7.90113599,
1.349093
],
[
2.90556998,
3.25582902,
1.59487699
],
[
0.01947801,
7.97024898,
1.56896001
],
[
0.03108101,
3.28529001,
1.53307401
]
] |
[
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_170"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6493070516160507693628433
|
6493070516160507693628433404110881119304319428040624537303927073441942991734935163884970298311868220019628341961845577395249768483657255966072493617890056
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,037.187386
|
[
[
-8.64128693,
16.23782589,
0.76510472
],
[
-6.5080008,
30.51057828,
-28.14232727
],
[
-2.63248146,
-8.63842538,
43.28035792
],
[
7.10438186,
-37.93906516,
1.71871169
],
[
24.59225611,
24.04081247,
-21.36109885
],
[
8.83909411,
-7.32069442,
-1.58767743
],
[
8.14935405,
-56.95782042,
-22.64472251
],
[
-17.55953053,
5.09519679,
-12.99981899
],
[
-24.57362501,
-21.84732278,
31.84174894
],
[
10.88310731,
-14.9847549,
40.11096425
],
[
9.07012014,
24.27741438,
12.6398997
],
[
20.75849781,
20.37153775,
13.71424222
],
[
12.85805229,
17.77619303,
-7.03937196
],
[
-16.24621435,
-10.23197258,
2.62726912
],
[
-2.52065191,
-18.07113017,
36.9941057
],
[
-22.62439833,
8.31018559,
25.71939308
],
[
17.64232525,
-24.00363382,
-42.31929993
],
[
6.54269559,
26.0016459,
-51.22615366
],
[
-2.57676261,
88.68567637,
-4.28022204
],
[
-3.32828041,
-8.62705646,
-4.2252379
],
[
-23.03164067,
-14.68979681,
-30.14985435
],
[
-10.04972514,
-19.61554231,
-27.48040432
],
[
-7.23246368,
4.41496439,
-8.69035913
],
[
9.36269261,
-18.11053361,
-2.59965446
],
[
-15.94805184,
18.68239259,
0.27812513
],
[
1.70583145,
-23.43256534,
-6.49299372
],
[
4.28337747,
-10.57294594,
-15.21888711
],
[
10.20875882,
38.67175595,
-14.3554701
],
[
-1.38334959,
-7.4055251,
-40.0475424
],
[
-0.6744742,
14.46183533,
-46.81554092
],
[
10.38547909,
7.07770491,
6.61747928
],
[
21.34995361,
16.63074661,
49.30544396
],
[
14.53327474,
-17.27016928,
7.86831132
],
[
-20.01212922,
-30.99641036,
37.67386925
],
[
-18.55632578,
4.92417133,
18.75269185
],
[
-41.5261468,
2.11491382,
-0.93668285
],
[
-43.65867755,
11.10385532,
6.05874544
],
[
5.75367043,
-10.70321746,
-2.05026773
],
[
-9.45139901,
-12.80278841,
16.06602381
],
[
23.16160442,
-21.80480608,
5.31406994
],
[
28.85705854,
9.64699554,
11.95635839
],
[
31.57591656,
9.15214506,
1.44040451
],
[
12.38179807,
-14.82022942,
-17.75254552
],
[
-8.9704364,
-16.82163448,
44.20377549
],
[
3.98338881,
15.09342901,
-5.86859908
],
[
3.72336334,
14.386044,
-0.66237058
]
] |
[] | null | null | null | null | null | null | 88.826287
| 34.054794
| null |
CO_2251393888528863514366104
|
225139388852886351436610422620067566341052354527505200869920851371103081037172747656108802219393375016903499476473769032140915621091697989901632386452977
|
3470627021187360318331489934198349953440519367027929709721364935092908096132598134306315867345979893026405417445870019813060232853840548873637849264681382
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.87649745,
4.80676446,
6.19658765
],
[
3.77699601,
6.65596801,
1.29483402
],
[
1.85237544,
0.82317247,
6.01332865
],
[
3.71414102,
2.80973202,
1.168316
],
[
-1.94047054,
4.64367346,
6.1141186
],
[
-0.03935401,
6.71280403,
1.261435
],
[
-1.87314453,
1.04909443,
6.07049662
],
[
0.07518799,
2.939376,
1.13661198
],
[
3.88678843,
1.03813945,
8.36646563
],
[
5.64377401,
2.86225698,
3.371982
],
[
3.82562147,
-2.86203357,
8.5167336
],
[
5.65782801,
-0.95673199,
3.69757698
],
[
0.07256946,
0.96073246,
8.4591416
],
[
1.90057999,
2.77217498,
3.53582099
],
[
0.00362545,
-2.85316254,
8.53693764
],
[
1.920145,
-1.124361,
3.67086501
],
[
1.64094844,
-0.98829154,
5.80393363
],
[
3.63145898,
0.91222802,
1.03379602
],
[
-1.93993057,
2.75734844,
5.65778964
],
[
-0.069263,
4.804393,
0.73430498
],
[
-1.66799855,
-0.93160856,
5.72767263
],
[
0.06216002,
1.00264499,
0.910938
],
[
3.81092643,
2.87503746,
8.90271364
],
[
5.50736698,
4.773859,
4.06530701
],
[
4.10776243,
-1.00266553,
8.87866862
],
[
5.689295,
1.05976899,
4.001834
],
[
0.15618545,
2.81904543,
9.06716362
],
[
1.91286802,
4.475631,
4.24902502
],
[
-0.04067653,
-0.86853957,
9.03520062
],
[
1.90577101,
0.95610502,
4.20550702
],
[
1.90771145,
0.83405045,
8.09396464
],
[
3.72933698,
2.72292599,
3.05728399
],
[
1.91688844,
-2.66084853,
8.15466063
],
[
3.767067,
-0.765105,
3.21577602
],
[
-1.85826857,
1.00305945,
7.99018764
],
[
0.05261398,
2.86060701,
3.13471998
],
[
-1.78965857,
-3.07645153,
8.08278064
],
[
0.03046902,
-0.941725,
3.23590301
],
[
3.82848347,
4.83074243,
6.47899362
],
[
5.65919498,
6.78839001,
1.68219299
],
[
3.71129447,
0.95147445,
6.4065556
],
[
5.601355,
2.93599,
1.50880901
],
[
0.01456645,
4.65422245,
6.60208263
],
[
1.89870099,
6.55259598,
1.43792699
],
[
0.03119743,
1.09376143,
6.4775106
],
[
1.87642602,
2.980198,
1.54792299
]
] |
[
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_7655"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6493072175089379601841571
|
6493072175089379601841571069801350388973251814726262833889506441995663945325840196754644973920123945067679759943966948878571680615972041708770746601647885
| 2025-04-16T16:55:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.276957
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.27753056,
-0.42620242,
-6.02853536
],
[
-0.27753056,
0.42620242,
6.02853536
],
[
-0.26958973,
0.43841108,
-6.03972931
],
[
0.26958973,
-0.43841108,
6.03972931
]
] |
[] | null | null | null | null | null | null | 6.061618
| 4.03719
| null |
CO_4270294587326106660162416
|
4270294587326106660162416886762652959375907211152556090877101859597013198840752183090187322094368122502701124626969118205710397437395466444897167537300903
|
13376254671080733686452440109051201519907402307590740444070905019986324951795709352212540251143724420635715465547347073179594817503453131356486449633761560
|
[
[
3.15434562,
0,
0
],
[
1.21658766,
4.79031321,
0
],
[
-0.00000782,
-0.00006477,
4.98206557
]
] |
[
[
2.18546261,
2.39512412,
2.49103284
],
[
0,
0,
0
],
[
1.81426621,
0.93354881,
0.97093123
],
[
2.55665895,
3.85669944,
4.01113445
],
[
0.37119307,
1.4615491,
3.46196507
],
[
0.84538664,
3.32869924,
1.52010061
]
] |
[
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_1125"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6490554861270510294117360
|
6490554861270510294117360657858869088340223626976411438872767678771519303053716634180362715840497802155261110231894366356285290569616246712539581445684584
| 2025-04-16T16:10:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.466458
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
2.89870569,
74.41619126
],
[
0,
-2.89870569,
-74.41619126
],
[
0,
-2.90604487,
74.37306584
],
[
0,
2.90604487,
-74.37306584
]
] |
[] | null | null | null | null | null | null | 74.472626
| 49.634148
| null |
CO_7005904496289836199881222
|
7005904496289836199881222958811987312833678279568231193539848583929643191123849895144233183287413193886028957601597132542963681491733513853638153730023604
|
11266267424047447401690167331998004736733085223106655732637313815075555438181574156379361200685562539362190283966650298928140951667007211270350959645726539
|
[
[
4.52735602,
0,
0
],
[
0,
3.04015203,
0
],
[
0,
-0.00009743,
6.03204812
]
] |
[
[
2.26367801,
1.52002724,
3.01602394
],
[
0,
0,
0
],
[
2.26367801,
0.59246186,
1.17555732
],
[
2.26367801,
2.44759268,
4.85649057
],
[
0,
0.92752674,
4.19158241
],
[
0,
2.11252773,
1.84046542
]
] |
[
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_1759"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6492262667803701413466165
|
6492262667803701413466165487329662665198955531700922781627137570058979365489706329092557652759392677529119905079675339701900986548908156492806461190734294
| 2025-04-16T16:07:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.44454
|
[
[
-17.25589691,
8.70204996,
-21.25158526
],
[
-6.675556,
10.50537517,
-18.05056108
],
[
-13.17430764,
13.34693504,
-44.81433151
],
[
-3.77575179,
21.38499126,
7.01169471
],
[
-3.40893414,
1.51203305,
-61.16899601
],
[
25.45235006,
-7.3499951,
24.06367629
],
[
21.82205211,
-5.26000228,
-45.13388869
],
[
-18.15830456,
9.03862242,
9.06678267
],
[
2.30219156,
-5.12727493,
52.09215929
],
[
9.63601819,
-14.16518387,
-12.88200076
],
[
38.16477381,
2.08910437,
17.12467381
],
[
22.59513248,
7.78627226,
-49.79470441
],
[
-70.97296805,
-26.56806886,
-10.9633692
],
[
9.97317842,
-12.2854518,
10.14547004
],
[
9.06203237,
-8.02328697,
23.05390312
],
[
4.33633273,
-13.37648743,
7.14293169
],
[
19.50390896,
37.1894644,
46.47901036
],
[
3.73884607,
41.99096925,
39.03406086
],
[
-16.40701813,
-27.98594534,
-55.33739326
],
[
6.1411622,
-24.28357096,
46.31994865
],
[
-25.71424387,
-0.51039635,
13.54968871
],
[
2.81500156,
-8.61016717,
24.3128368
]
] |
[] | null | null | null | null | null | null | 76.571665
| 40.535691
| null |
CO_2202116320244178979715515
|
2202116320244178979715515273111116180856811025225395974879704243461767330084866572224797921172490060076778490361518739740397264526333199139923650367251242
|
4557640459216023374358223516370486699208791906023363327700806968952217394173170897632695555078921496841914141897516571743864432669247330975716113391487822
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.03906399,
3.45344,
3.28506299
],
[
3.45489201,
2.23423302,
5.96422301
],
[
4.42064102,
2.29963102,
1.23990601
],
[
0.66868499,
3.19843901,
8.068307
],
[
1.85146499,
0.50813002,
1.39973399
],
[
3.11599901,
5.09969201,
8.06077898
],
[
0.53734103,
0.25097797,
6.05630398
],
[
4.60212701,
4.98942999,
3.38875797
],
[
3.55421302,
3.38100002,
4.31636003
],
[
0.84379001,
2.01795003,
0.15960801
],
[
4.11995599,
3.57262902,
8.93940801
],
[
3.38423002,
0.88632601,
0.25710003
],
[
1.74287501,
4.76377701,
9.20385899
],
[
4.15112999,
0.72831797,
4.67575202
],
[
1.03792799,
4.76416701,
4.39604602
],
[
0.26470102,
3.49676501,
2.34569601
],
[
0.06731399,
2.01492599,
6.434621
],
[
2.68247399,
1.93208498,
2.23568101
],
[
2.40542102,
3.5093,
7.21157401
],
[
0.05183699,
0.71950802,
1.99722099
],
[
2.42709702,
0.71546098,
6.58651799
],
[
2.90974101,
4.71554298,
2.26274298
]
] |
[
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_2123"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6489555954525787352291586
|
6489555954525787352291586273693351333544753581932106767662799950451180713372196621374012679218330272267418572885722290168809035350382301132144675710406561
| 2025-04-16T17:42:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.053762
|
[
[
92.8898064,
25.81309494,
-66.56749064
],
[
-19.01550894,
-16.9132027,
34.1439337
],
[
35.15876547,
4.58406574,
81.19007342
],
[
-3.06863263,
35.29559275,
6.8865441
],
[
15.96054731,
-12.52847615,
22.16485135
],
[
-20.33120394,
-3.09749955,
-16.50468687
],
[
15.90306543,
-1.70298378,
-30.89271784
],
[
-20.98264643,
73.94251858,
22.29472422
],
[
-24.08717006,
21.431083,
94.77567436
],
[
-3.70641799,
-47.29154316,
86.72797008
],
[
-10.71150115,
12.71082155,
29.26946424
],
[
-8.75254966,
-51.14962082,
31.77927187
],
[
-52.66603354,
53.37155049,
-68.84272524
],
[
3.9400955,
-36.1437439,
-6.41294871
],
[
-6.1039977,
-72.55637058,
-27.69341478
],
[
-9.99158584,
16.02516537,
-104.81764753
],
[
-2.02883795,
8.08528158,
10.7365759
],
[
6.31211746,
-28.38780744,
-26.15718836
],
[
-5.54343063,
19.33672466,
-20.54135965
],
[
4.7561266,
-19.0277595,
-46.52125413
],
[
-41.42312586,
4.55872513,
-22.46713475
],
[
53.49211108,
13.64437699,
17.44949231
]
] |
[] | null | null | null | null | null | null | 117.158281
| 59.520078
| null |
CO_1666543840550587191706673
|
1666543840550587191706673141088054123307977549733585752647881261476517956831136421387144164701531331490438356214001731811300337027135100486643387590708654
|
96434711974332105131784189544225594568109472459071931304333120465703469204652433907826295316244697027029702710890286464258870383269981411355027962453899
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79787898,
6.58986901,
1.44766798
],
[
3.55961401,
2.792043,
0.90590398
],
[
-0.25113001,
6.53137,
1.12139999
],
[
-0.08163501,
2.96195202,
1.188522
],
[
5.49226125,
2.85410824,
3.41106481
],
[
-1.18393276,
-0.4518898,
3.97695579
],
[
1.84305821,
2.89814923,
3.7390278
],
[
1.86885322,
-1.1692918,
3.7382978
],
[
4.00988702,
4.68625302,
0.596981
],
[
4.05737899,
0.96696501,
0.74246098
],
[
0.50276199,
4.63181301,
0.79901298
],
[
-0.216108,
0.945706,
0.61198201
],
[
5.09798721,
4.31335425,
4.37113082
],
[
5.31604321,
1.11350022,
3.89819183
],
[
2.11256724,
4.8018312,
4.3570238
],
[
2.45522321,
0.78054623,
4.19773082
],
[
3.47219023,
2.8656942,
2.81764279
],
[
0.05979825,
3.11339721,
3.23464679
],
[
5.80445302,
6.38105402,
2.256295
],
[
5.71193998,
3.266007,
1.71801098
],
[
2.112427,
6.56778602,
1.924447
],
[
1.70543398,
2.40926898,
0.40918102
]
] |
[
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_5738"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.