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_1165356369667624003766795
|
11653563696676240037667950907004375776705748521094892982674788344409249976723185561132706006231349710032534148911118120319629319517585742776699486184911153
| 2025-04-16T17:31:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.298772
|
[
[
-0.77769815,
14.22728325,
5.36079842
],
[
13.09102312,
-5.61236551,
18.00577059
],
[
-0.99226156,
-13.24570515,
-19.52867595
],
[
-9.81944797,
-3.37219632,
31.21675293
],
[
-17.61270974,
18.90371477,
-1.28798238
],
[
-19.11212133,
-20.97420165,
6.8794988
],
[
12.40076522,
-10.59871322,
10.37893067
],
[
14.14744123,
5.10456486,
-7.94427054
],
[
-5.47486665,
12.85052426,
29.24501889
],
[
1.618881,
7.15958315,
10.52087913
],
[
14.04122975,
4.61843181,
24.16903415
],
[
6.36984424,
-3.37528182,
-16.37937544
],
[
15.91124409,
19.16791719,
17.76521568
],
[
13.94192397,
-23.52667292,
-51.54720829
],
[
-12.15289915,
16.96543033,
19.44730846
],
[
-9.03681749,
-24.04227454,
-9.2723489
],
[
-4.48415832,
-17.96240735,
-40.51630342
],
[
-0.7059088,
6.97840593,
-21.9091495
],
[
-11.24940005,
26.05666514,
-6.27372872
],
[
-4.57327751,
3.73925887,
26.35108472
],
[
-4.4617979,
-2.21209983,
-12.68403276
],
[
4.72314585,
-6.20333151,
7.04734788
],
[
4.20787322,
-4.646536,
-19.04455764
]
] |
[] | null | null | null | null | null | null | 58.352346
| 25.659277
| null |
CO_7093296701010876604693545
|
7093296701010876604693545273940719839407197894217744815064838399815100435699848948102463128549943627607606752112621297274417180383924843788803910497306802
|
4679728490421539959025979521292650603063388913107819543646998263339252103631691202663113312746801055147587574798200754890257867296027384130805608514565611
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.80220702,
6.56143398,
1.22294402
],
[
3.75842601,
2.83725003,
1.209362
],
[
0.02656401,
6.71424699,
1.25576402
],
[
-0.02962398,
2.91110698,
1.07358999
],
[
5.65509925,
2.8931812,
3.65307783
],
[
5.74237524,
-0.95938576,
3.61566981
],
[
1.99987423,
2.8571672,
3.63768279
],
[
1.89823823,
-1.00606978,
3.68928281
],
[
3.71488298,
4.707166,
0.75023501
],
[
3.76574401,
0.91669798,
0.761854
],
[
-0.02815001,
4.802523,
0.72424902
],
[
-0.05264599,
0.948413,
0.81586897
],
[
5.73072323,
4.74093222,
3.93075883
],
[
5.72052625,
0.99435422,
4.10396881
],
[
1.88795822,
4.69153823,
3.98644082
],
[
1.85420925,
0.97875725,
4.10554581
],
[
3.81295424,
2.95647022,
3.39395883
],
[
3.82186722,
-1.02383076,
3.28847481
],
[
0.02492224,
-1.1497368,
3.21496579
],
[
5.69941298,
6.632013,
1.52922102
],
[
5.76114801,
2.87621202,
1.68530402
],
[
1.90701701,
6.72815699,
1.62014801
],
[
1.77592102,
2.87704902,
1.75109001
]
] |
[
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_6118"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1165528376145123622240490
|
11655283761451236222404904972480408984352588167935652796221748017637824291581951223512644157160174006415748211812523824008822366893702868729674132823596531
| 2025-04-16T16:25:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.81228
|
[
[
27.93774064,
-20.48117732,
22.68685445
],
[
39.3643298,
19.5753345,
-3.59902445
],
[
-62.79996649,
-17.12592607,
-35.17835522
],
[
-34.32796512,
11.47742439,
1.63987704
],
[
0.17627264,
-2.70096136,
-1.13127174
],
[
-14.3032773,
-2.69539935,
-40.8056157
],
[
-1.15461149,
-53.46702246,
-11.12620159
],
[
25.01543615,
24.6006168,
13.80886084
],
[
-15.3538183,
29.00485582,
17.68896285
],
[
-25.18418076,
-13.35216834,
34.75148095
],
[
14.12818727,
-2.93286169,
0.57411888
],
[
9.07354116,
-0.65880942,
58.95242535
],
[
-10.19016256,
-12.02260641,
-8.46635772
],
[
11.73240569,
35.24415561,
11.69144929
],
[
-21.31691001,
33.60683944,
-22.43442694
],
[
-21.73254787,
6.70673861,
-2.07419525
],
[
12.01818483,
9.96155045,
13.76374844
],
[
27.14607081,
-14.69869602,
-15.82255864
],
[
-15.13925489,
-6.81515367,
-3.64581579
],
[
28.16418373,
-14.22422578,
15.5817308
],
[
50.5229943,
-7.91883171,
-23.18533602
],
[
-23.77665195,
-1.08366869,
-23.67035666
]
] |
[] | null | null | null | null | null | null | 73.990877
| 36.973208
| null |
CO_1289349543537622873683120
|
12893495435376228736831206743366584929493985761731180059917254820714824004071860541981445094047871365440133278005876878851789038271469373990103793468531795
|
2624226990563176167257863764891903014054647803077919372016257019571113340944645097249767753413546195632534228628234965075452663016742489111055332820340978
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.989453,
6.67622698,
1.12976999
],
[
3.59016702,
2.72973899,
1.178031
],
[
0.17030501,
6.779676,
1.156082
],
[
-0.09858101,
2.92474001,
1.150631
],
[
5.62057123,
2.84137824,
3.57140281
],
[
-1.3485688,
-0.92776578,
3.75552184
],
[
1.8209712,
2.87180324,
3.70413079
],
[
1.45841922,
-1.0510908,
3.7219648
],
[
3.78206399,
4.62862001,
0.743527
],
[
4.02283302,
0.878692,
0.72652602
],
[
-0.20614899,
4.80295602,
0.70329001
],
[
-0.20296202,
0.99867098,
0.63165798
],
[
-1.57756777,
4.83259524,
4.03736979
],
[
5.69851523,
0.91550723,
3.96618079
],
[
2.24591821,
4.65901923,
4.1411198
],
[
1.7955762,
0.78836022,
4.01834581
],
[
3.66915921,
2.60908123,
3.14498581
],
[
-0.11228078,
2.95370823,
3.26278781
],
[
5.81483998,
6.706502,
1.85843002
],
[
5.55722898,
2.97758101,
1.58569498
],
[
1.84712298,
6.68842298,
1.90425301
],
[
1.78966201,
2.88695501,
1.69317701
]
] |
[
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_5779"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1165562150645878640968797
|
11655621506458786409687974271239129911760342961577892141280268629706434469687769332922035658056338190779455851426887984372528105263893337161278425919282431
| 2025-04-16T15:44:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.717584
|
[
[
0.08741903,
-0.07854077,
0.03360334
],
[
-0.08741903,
0.07854077,
-0.03360334
],
[
0.0288389,
0.14927377,
85.79552023
],
[
-0.0288389,
-0.14927377,
-85.79552023
],
[
0.14897281,
0.02813222,
85.84397664
],
[
-0.14897281,
-0.02813222,
-85.84397664
]
] |
[] | null | null | null | null | null | null | 85.844111
| 57.253998
| null |
CO_1014486759390127862052144
|
10144867593901278620521448314388226631365527538810944628828924041309696548412029610306616751668366014008868317853330218935125056288575688632599635174818556
|
7729907280610727177875996921965757019362437643228993684526820845189981414634361055247869649247994675257569451809661924557476605203343566255149454888996419
|
[
[
3.36578617,
0,
0
],
[
-0.00000749,
3.36578617,
0
],
[
-1.68291948,
-1.68292323,
4.29549171
]
] |
[
[
-0.00014822,
2.52446711,
1.07387281
],
[
1.68300732,
-0.84160426,
3.22161862
],
[
0.00003362,
0.84144082,
0.69970045
],
[
1.68282539,
0.84142193,
3.59579102
],
[
-0.00001901,
-0.84142621,
2.84744626
],
[
1.68287797,
2.52428892,
1.44804522
]
] |
[
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_7256"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1165547869143902729296368
|
11655478691439027292963685175838803672702099457836306489081131747072761039923827173776513931845045920086731105977052194019718617296524633712967658098227396
| 2025-04-16T17:08:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.596043
|
[
[
-8.94715243,
-12.28559874,
-27.39131315
],
[
-12.74162647,
9.84166144,
-14.26010317
],
[
-9.22751651,
-14.16916462,
-5.64213477
],
[
-20.00368471,
-21.25928826,
0.65367409
],
[
-1.25542151,
5.10944821,
-38.30088054
],
[
1.31824172,
4.96642217,
45.82481843
],
[
10.95784202,
-3.74035739,
-0.35108294
],
[
-0.98336235,
-19.13709132,
7.70395346
],
[
6.39043455,
-6.16019221,
44.51066958
],
[
-0.68184141,
6.84448918,
27.72226048
],
[
-7.47602708,
-14.76017987,
13.91366576
],
[
10.21110254,
31.01124955,
-22.4098839
],
[
13.79012444,
7.98694806,
-13.26160068
],
[
-30.06296703,
25.56374558,
12.6789113
],
[
45.4102927,
-17.32545438,
37.8048967
],
[
-37.91014953,
-39.4774323,
-10.53024012
],
[
21.68720472,
-1.73508287,
-10.3948262
],
[
14.52850322,
32.33918804,
-0.82136916
],
[
44.33756653,
44.75715739,
-29.39613977
],
[
-22.89044078,
39.52512651,
9.91219145
],
[
0.61981905,
-36.38955986,
-29.32883513
],
[
-17.07094873,
-21.50604193,
1.36336092
]
] |
[] | null | null | null | null | null | null | 69.520903
| 35.526959
| null |
CO_7754519370322507870364773
|
7754519370322507870364773180416127559660261481736750951844134163596654149029445002654901594585676245745943146422309223512400117119853809768536285695754991
|
4410926424951768188016195472939925950936381176166164916081096090285149529004466649602172796351934350153742547632980484980121231777668718585291643075491586
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.138355,
3.48658602,
3.35965502
],
[
3.49251497,
2.04800899,
5.83461898
],
[
4.56553901,
2.33744598,
1.19258502
],
[
0.47512597,
2.98257702,
7.94070898
],
[
1.94231901,
0.421987,
1.34814498
],
[
3.01117799,
5.24242302,
8.01619098
],
[
0.66644101,
0.21199402,
6.07860001
],
[
4.72837801,
5.05812598,
3.30334099
],
[
3.65863599,
3.37500497,
4.40769702
],
[
0.85275702,
1.87825401,
0.106405
],
[
4.18253798,
3.724737,
8.769716
],
[
3.48932901,
0.740898,
0.29993401
],
[
1.59911401,
4.70247802,
9.18859699
],
[
4.42043802,
0.69273202,
4.82638699
],
[
1.07791501,
4.82350202,
4.33424802
],
[
0.53121802,
3.72102302,
2.24876698
],
[
4.55336502,
1.27039201,
7.24456303
],
[
2.73601498,
1.95799599,
2.30838298
],
[
1.355079,
4.04492099,
6.78603702
],
[
0.26957199,
0.78861,
2.18182199
],
[
2.03749699,
1.38264501,
7.06567302
],
[
3.06900299,
4.84705099,
2.41848302
]
] |
[
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_2483"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1165688420044386575963962
|
11656884200443865759639628803921161717246434120297252924440339947360309614807890548155642279486027050480481766545661615905754276425690531116878346684031228
| 2025-04-16T17:41:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.161989
|
[
[
-37.12493015,
-18.43687052,
77.11722255
],
[
5.08805353,
32.76362063,
-15.18287012
],
[
12.47289743,
5.93155208,
-20.14857881
],
[
-10.43637036,
18.08964969,
-26.00207965
],
[
14.8403506,
12.42186602,
-22.08625453
],
[
-4.89795615,
-48.89013481,
16.06365207
],
[
28.90583686,
-54.17232253,
-52.98313517
],
[
18.28404266,
15.44719853,
55.35830549
],
[
-15.45767192,
-42.62399725,
35.5232813
],
[
-11.25060334,
1.3751429,
19.76613829
],
[
5.36899123,
10.56339584,
-16.588188
],
[
38.61027917,
9.75035935,
10.30415378
],
[
-3.56912213,
-57.07784249,
57.30753217
],
[
-20.79909747,
-1.72873745,
-46.84592597
],
[
11.08432871,
-35.13241015,
-12.63200785
],
[
-8.39192369,
-17.73555827,
-39.53503309
],
[
-15.87451334,
58.15971305,
54.93222879
],
[
40.24082297,
-27.08968038,
-4.10253631
],
[
-9.39859069,
38.27365772,
25.4507269
],
[
-37.3325884,
9.77844966,
5.73440259
],
[
-31.48702104,
13.72884358,
-35.81656045
],
[
31.12477899,
76.60410479,
-65.63448079
]
] |
[] | null | null | null | null | null | null | 105.569057
| 51.494043
| null |
CO_2970057690850052758096318
|
297005769085005275809631822227383501207301559467315640766880097087008245071689607183942472160403980719730351666879928669215430649477807839447841063473604
|
13390291627791679638605850926461961943542054018141535073854722957483821337487802080266444890177843132356435568087612895611155053074917606612371883596959075
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.968315,
3.68533399,
3.29465602
],
[
3.85998899,
2.18587802,
6.01529899
],
[
4.28169003,
2.37205602,
1.73772898
],
[
1.421635,
2.48506002,
7.96928402
],
[
1.54488599,
0.69295999,
1.30597903
],
[
3.07118399,
0.035108,
7.70784099
],
[
0.497109,
5.23216899,
6.388661
],
[
4.407138,
5.02418302,
3.51642902
],
[
3.66262498,
3.419306,
4.28488398
],
[
0.32529002,
2.20497301,
0.24006798
],
[
0.25620799,
3.216922,
6.61738501
],
[
2.70188098,
1.22542602,
9.16465601
],
[
1.273738,
5.068339,
8.07159499
],
[
4.152553,
0.43786602,
5.21830201
],
[
1.049425,
4.96572899,
4.57505298
],
[
0.20291699,
3.80638201,
2.44360502
],
[
4.708685,
0.96461001,
7.30558002
],
[
2.285855,
2.302567,
2.11622501
],
[
3.00950902,
3.36479498,
7.27234197
],
[
0.09229402,
0.97127002,
2.485173
],
[
2.161979,
1.19947602,
6.60365497
],
[
2.677493,
5.03116101,
2.47209402
]
] |
[
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_1977"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1165687907213931698445543
|
11656879072139316984455434826994885913334400456803501391095670326850078973734445899053177133972679777795840453711290595303361558817569597287540137593034221
| 2025-04-16T20:22:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.807322
|
[
[
-5.94346685,
18.46597527,
6.48615114
],
[
5.731359,
2.62167201,
14.51569292
],
[
26.67843606,
-2.59644324,
-73.47273604
],
[
-21.94147254,
-15.71277213,
33.607357
],
[
-3.19664451,
-5.24529589,
-73.51204126
],
[
14.04634413,
11.11137655,
47.90389704
],
[
21.83784288,
27.40902096,
-11.02157843
],
[
2.76924561,
-12.26152429,
-3.70221329
],
[
7.2415101,
-13.5297912,
42.44275717
],
[
23.34458657,
-12.15855912,
-1.43270859
],
[
-0.49164607,
2.68161651,
-1.86295489
],
[
-10.89558155,
2.56274194,
-31.48499216
],
[
-41.94721416,
-6.33734622,
6.91094047
],
[
-21.55146889,
-20.24016771,
16.90931963
],
[
-15.00645761,
10.58126446,
50.12435756
],
[
-30.68180647,
-14.95721045,
-7.46596621
],
[
-15.04756803,
5.68749914,
-6.21347618
],
[
-16.47807277,
27.57361665,
49.19433525
],
[
20.56850546,
-11.49788164,
-62.36450078
],
[
13.54104121,
-9.92152441,
21.07828602
],
[
21.41299069,
-4.04643977,
1.23085752
],
[
26.00954482,
19.81018019,
-17.87078334
]
] |
[] | null | null | null | null | null | null | 78.209484
| 37.937028
| null |
CO_4451119700635751423852058
|
4451119700635751423852058524160936561226336771623352608998555822116099483972246533961833544437869919259611259489930672661309609283430508507307482578840032
|
7481764763137385334761212075413636633130757014313907476543294224488521447136362032920018659275219934474876638900786424496824083120942611777698124933164336
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.880803,
3.33735401,
3.24909799
],
[
3.56971998,
2.23629999,
5.87566202
],
[
4.37837198,
2.26338699,
1.30737801
],
[
0.72977099,
3.31426802,
8.12710701
],
[
1.83311497,
0.55815299,
1.297934
],
[
3.239463,
4.98157202,
7.91635402
],
[
0.568756,
0.19040898,
5.98010499
],
[
4.48422701,
4.99320599,
3.43462801
],
[
3.42881098,
3.49178497,
4.38516598
],
[
0.80669701,
2.044109,
0.21548801
],
[
4.26423898,
3.77967899,
9.05596998
],
[
3.50650298,
0.89858398,
0.22177501
],
[
1.73347,
4.83713002,
9.07121198
],
[
4.61493897,
1.030551,
4.63548201
],
[
0.89428299,
4.478366,
4.46033201
],
[
0.24981299,
3.61229001,
2.33841802
],
[
5.155638,
1.89756501,
6.89723399
],
[
2.72367102,
1.98160698,
2.17070598
],
[
2.41156201,
3.3648,
7.29944098
],
[
0.06285102,
0.74384202,
2.14431999
],
[
2.33797801,
0.70751501,
6.42994497
],
[
2.64616798,
4.826613,
2.51889302
]
] |
[
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_2154"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6186042665072362728759773
|
618604266507236272875977327536716349790495291487782887337958579499994458118008844768541402138016368163706508106695336979136683906738392751805654400883019
| 2025-04-16T18:52:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.480746
|
[
[
0.003953,
-0.003953,
0
],
[
-0.003953,
0.003953,
0
],
[
-0.01587458,
-0.02029643,
-56.77751097
],
[
0.01587458,
0.02029643,
56.77751097
],
[
-0.02029643,
-0.01587458,
-56.77751097
],
[
0.02029643,
0.01587458,
56.77751097
]
] |
[] | null | null | null | null | null | null | 56.777517
| 37.853541
| null |
CO_1252070623924211048518085
|
12520706239242110485180855986556081359788408490080293648458917784331554899694113860929871078392126265733631762651344313062357255857527588885095778817809798
|
8225130213069522056183025973042918002688704455736702336416628635247743607281518524863736707472843022643546136332794660340262021168730283473991990700105671
|
[
[
4.2730108,
0,
0
],
[
2.0108212,
3.7703076,
0
],
[
-3.14195615,
-1.88517789,
5.6431922
]
] |
[
[
1.50801508,
2.8278759,
1.41079768
],
[
1.63386061,
-0.94274633,
4.23239383
],
[
0.50274958,
0.9425721,
0.91922978
],
[
2.63912594,
0.94255746,
4.72396179
],
[
-0.50270897,
-0.94254768,
3.74082588
],
[
3.6445844,
2.82767714,
1.90236563
]
] |
[
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_6754"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6183778838229587682039193
|
6183778838229587682039193728134384645738513584703572752852566119138017993408175420734653589251960900264700682267011091997965342508958573951843253863903248
| 2025-04-16T19:56:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.360401
|
[
[
7.94066041,
-25.36942962,
-4.08466061
],
[
-14.70615412,
29.41952143,
29.96860747
],
[
-25.32719972,
-25.03732771,
8.25187104
],
[
77.75070525,
52.46389539,
-39.36974487
],
[
-46.05096083,
-27.94655604,
110.5333978
],
[
22.74973044,
49.89681568,
-34.80951549
],
[
17.7059569,
19.54332629,
34.49230883
],
[
-9.07405192,
-16.4204581,
-3.97163513
],
[
1.20392152,
3.19249559,
35.20897102
],
[
1.96902623,
3.34680674,
-26.26054509
],
[
3.88604198,
20.03120821,
1.01890368
],
[
-10.68788847,
-71.04397372,
-9.20589788
],
[
3.22295057,
-12.96756587,
12.9499982
],
[
0.49394788,
22.21095016,
-21.04475968
],
[
-5.84925423,
18.39109362,
46.04730172
],
[
-10.57485591,
-13.07267883,
22.63015626
],
[
78.48981167,
-18.15235071,
-16.70276698
],
[
14.7031878,
-5.83633916,
2.11389231
],
[
-33.21953652,
-9.83237719,
-18.49432436
],
[
-28.02894477,
15.63495192,
15.31358246
],
[
-56.52733629,
-10.84939893,
-59.1034831
],
[
39.31557925,
21.61047596,
-2.70710433
],
[
-29.38533032,
-19.21306442,
-82.77454644
]
] |
[] | null | null | null | null | null | null | 122.960697
| 49.248547
| null |
CO_8362791818611914672970849
|
836279181861191467297084991226301615026716896290537812050085392331608160325345335217364688372297275933261376746719508500707562210549409669167718858297790
|
3094251602149255173829045150242875156145381676917430886436148423660796571926086405339548203299034705481611062304330183072903048181516402381222467441790422
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.86244998,
6.58640898,
1.24221798
],
[
3.74974502,
2.79139401,
1.12926499
],
[
0.12516502,
6.74450201,
1.209469
],
[
-0.09268,
2.874757,
1.20834101
],
[
5.5768542,
2.98151121,
3.58532584
],
[
5.69947722,
-0.94547776,
3.68871781
],
[
1.84676224,
2.72278724,
3.57700082
],
[
1.86965223,
-1.08087877,
3.6265678
],
[
3.77010601,
4.72570498,
0.64767099
],
[
3.81737202,
0.88655499,
0.98080701
],
[
0.05658101,
4.72233301,
0.70648603
],
[
0.23969099,
1.08641301,
0.88455502
],
[
5.8376092,
4.8223492,
4.06261281
],
[
5.5146292,
0.89040322,
4.07006781
],
[
1.69018722,
4.70431421,
3.86700281
],
[
2.09364322,
0.89212125,
4.02178779
],
[
3.6600762,
3.0740152,
3.2802378
],
[
3.81449922,
-1.0424858,
3.15681879
],
[
0.09686023,
-0.66479977,
3.34794682
],
[
5.85066702,
6.500087,
1.60194299
],
[
5.84620701,
3.063135,
1.83990199
],
[
1.843175,
6.36246202,
1.670846
],
[
1.91063701,
3.05479299,
1.79406698
]
] |
[
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_6279"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6195248783738830474366376
|
6195248783738830474366376372315853713633522157772747937876046976031131525549402116400090483422511113312385149152988330711462108397834688727534296354069950
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.412827
|
[
[
16.27812459,
-9.98775883,
-14.23304825
],
[
-43.69937517,
12.68223463,
-18.30580116
],
[
20.02369433,
17.72129977,
57.6693334
],
[
32.08239474,
15.98830864,
-17.14727177
],
[
10.90802124,
-13.05115109,
43.08420872
],
[
-28.15855179,
31.82081604,
-15.15153348
],
[
-5.24226671,
-0.86771287,
-6.60408148
],
[
9.83303489,
-7.0199852,
5.53803652
],
[
-0.49946798,
31.65074215,
18.81279745
],
[
21.00131262,
5.94222139,
-6.92206449
],
[
26.11806492,
-19.42614454,
-30.10682009
],
[
-12.0135042,
4.80042728,
16.21703966
],
[
5.13704192,
-5.30666083,
2.4637578
],
[
28.95418142,
-0.1347984,
-15.05578886
],
[
0.04876444,
19.96444235,
62.2537771
],
[
-59.94111188,
-30.97491065,
-61.24355576
],
[
-1.33251409,
20.44351595,
-21.90734429
],
[
-15.72041227,
23.92749283,
-31.01872179
],
[
3.85849726,
3.09497379,
-2.94570002
],
[
9.10780927,
-36.03875693,
-0.47479896
],
[
15.84858497,
-32.12752128,
28.30052828
],
[
-18.61170177,
8.59304033,
-24.19459163
],
[
-13.98062074,
-41.69412895,
30.97164338
]
] |
[] | null | null | null | null | null | null | 91.12165
| 37.277401
| null |
CO_5148983751045777102095306
|
5148983751045777102095306096518765926230967774348662380270362179898799909072893142240358276903684486605927406465102920429906740579361704315017538912390630
|
2681795540815711967329686502936674192407179014551800846398468592591106100244909391613838983589159924491329749026440015899149573882846040515015896353081870
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43121599,
7.03704199,
2.32689
],
[
4.52169699,
2.30320202,
2.37611201
],
[
1.25302399,
7.06086502,
2.05375702
],
[
1.50145202,
2.23358298,
2.320437
],
[
2.978037,
4.58699101,
0.15232103
],
[
3.01393998,
9.11314103,
4.62014899
],
[
5.925181,
4.66594499,
4.61542201
],
[
0.01556998,
0.098432,
4.62583098
],
[
4.49222499,
5.54785402,
0.95313898
],
[
4.38973802,
0.89007301,
0.93199401
],
[
1.45288498,
5.64438801,
0.97870502
],
[
1.51927598,
0.877856,
0.85896998
],
[
4.47364002,
8.28159999,
3.766025
],
[
4.352194,
3.76717501,
3.77572402
],
[
1.49064199,
8.37166601,
3.50426102
],
[
1.68352302,
3.82062,
3.91118599
],
[
3.03542601,
1.33298299,
3.27302903
],
[
0.17351701,
6.003096,
3.32711898
],
[
0.00270198,
1.47056601,
3.29810298
],
[
2.94016003,
7.92391099,
1.49859499
],
[
2.91353299,
3.33576601,
1.47388601
],
[
5.77993301,
7.96843401,
1.43317599
],
[
0.14557402,
3.34096702,
1.41290903
]
] |
[
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_689"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6209799689889716941324388
|
6209799689889716941324388248996133600914148113174153647208750159201957510982263848128416343914757174181639875243155207751769583464599687749604667289958120
| 2025-04-16T17:25:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.55619
|
[
[
87.5127206,
-121.16672907,
28.81601098
],
[
-87.5127206,
121.16672907,
-28.81601098
],
[
-187.11619173,
24.7047292,
42.38623395
],
[
187.11619173,
-24.7047292,
-42.38623395
],
[
87.5127206,
-121.16672907,
-28.81601098
],
[
-87.5127206,
121.16672907,
28.81601098
],
[
187.11619173,
-24.7047292,
42.38623395
],
[
-187.11619173,
24.7047292,
-42.38623395
],
[
10.95004106,
37.77559602,
-37.62975034
],
[
-10.95004106,
-37.77559602,
37.62975034
],
[
46.24236654,
-18.60725923,
-7.57142911
],
[
-46.24236654,
18.60725923,
7.57142911
],
[
-10.95004106,
-37.77559602,
-37.62975034
],
[
10.95004106,
37.77559602,
37.62975034
],
[
-46.24236654,
18.60725923,
-7.57142911
],
[
46.24236654,
-18.60725923,
7.57142911
],
[
15.08030387,
-7.46800925,
-1.780678
],
[
-15.08030387,
7.46800925,
1.780678
],
[
52.17440815,
-11.20994789,
-38.74409089
],
[
-52.17440815,
11.20994789,
38.74409089
],
[
15.08030387,
-7.46800925,
1.780678
],
[
-15.08030387,
7.46800925,
-1.780678
],
[
-52.17440815,
11.20994789,
-38.74409089
],
[
52.17440815,
-11.20994789,
38.74409089
]
] |
[] | null | null | null | null | null | null | 193.44091
| 88.896171
| null |
CO_3192733100131077443385133
|
3192733100131077443385133676427990009610704003117399447900861532257270573430279161039421699024458471394189164220183066164459643436586898794054049176298391
|
2594772395783538956842891068174050937027848155041728308002293211011214234529538479488352909225354086340877198636232058371233180606365088713862000957862440
|
[
[
5.33504979,
0,
0
],
[
2.67207276,
5.01008218,
0
],
[
0,
0,
9.88102304
]
] |
[
[
3.51716682,
2.96897007,
3.66578909
],
[
4.48995588,
2.04111224,
6.21523406
],
[
5.68974186,
2.04111403,
1.27468301
],
[
2.317381,
2.96896851,
8.60634019
],
[
2.18113064,
0.46392914,
1.27472264
],
[
5.82599216,
4.54615336,
8.60630061
],
[
0.98134457,
0.46392721,
6.21519442
],
[
7.02577822,
4.54615524,
3.66582867
],
[
2.62945924,
1.76413514,
5.04221045
],
[
5.37766352,
3.24594721,
4.8388127
],
[
1.91987221,
1.76415531,
0.10173067
],
[
6.08725061,
3.24592708,
9.77929215
],
[
4.04162724,
0.74090609,
0.10169861
],
[
3.96549551,
4.26917621,
9.77932422
],
[
4.75121433,
0.74088596,
5.04224246
],
[
3.25590838,
4.2691964,
4.83878063
],
[
1.8191408,
3.04741596,
2.66911083
],
[
6.18798196,
1.96266639,
7.21191226
],
[
3.90811205,
1.9626196,
2.27143212
],
[
4.09901071,
3.04746275,
7.60959082
],
[
0.48310452,
0.54237484,
2.27140058
],
[
7.52401822,
4.46770746,
7.60962235
],
[
2.76297443,
0.54242163,
7.21194375
],
[
5.24414832,
4.46766067,
2.6690793
]
] |
[
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_3332"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6209510811249235006037934
|
6209510811249235006037934278810372630943016468698465125563850885479532925104239826257188958750299511624889625697125076753616273322817359878937729002439623
| 2025-04-16T18:55:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.761619
|
[
[
18.36435353,
25.17528835,
-69.27521049
],
[
19.35656611,
-17.49100845,
18.1856882
],
[
-7.167475,
15.61087773,
48.19120138
],
[
-18.52329605,
-1.62060893,
31.47770196
],
[
1.29946341,
18.02403787,
-32.18421947
],
[
-9.58106915,
-21.20904053,
-1.43137931
],
[
0.32961805,
-14.53564648,
-22.74779244
],
[
54.60212801,
-6.27392465,
-28.74329808
],
[
18.17658599,
-49.18271435,
-14.26085856
],
[
-44.47749291,
6.04545241,
-2.00103444
],
[
-3.35817565,
24.93749023,
-17.19221628
],
[
29.94119581,
1.94519668,
14.14805675
],
[
8.40856101,
18.63345346,
-16.06896945
],
[
7.83359558,
-13.10135691,
6.34484623
],
[
-16.12829816,
52.89396699,
-8.96581182
],
[
-31.02269575,
-17.73884649,
19.30363888
],
[
9.76668863,
-8.33437188,
-7.52162928
],
[
15.02785937,
-24.57672439,
-2.97076089
],
[
60.3986229,
-4.64565463,
44.14630776
],
[
-40.53948943,
-4.36058896,
22.21199943
],
[
-44.23567186,
10.80780578,
30.4149523
],
[
-28.47156762,
8.99691036,
-11.06121971
]
] |
[] | null | null | null | null | null | null | 75.96117
| 40.847674
| null |
CO_2270501819835386070867834
|
2270501819835386070867834533786763647568009883919594637870926936770289478299120295604973457290777879711538476390493923493731622148801801169707015853169084
|
3864949390209169701635449297077572692939353287804275519594521790025605360573103456182161754453186600514987005881728549403452726724367439830169348489641226
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.62900201,
6.64541198,
1.43769601
],
[
3.856583,
2.96344203,
1.22080398
],
[
0.05110302,
6.51373897,
0.92041302
],
[
0.16498201,
2.72715999,
1.03066101
],
[
5.83374721,
2.7991672,
3.51543682
],
[
5.95903125,
-0.93580075,
3.53298079
],
[
1.93580124,
2.95664924,
3.72532582
],
[
1.30088321,
-0.89440877,
3.97659881
],
[
3.42469302,
4.86149102,
0.94638298
],
[
4.064234,
0.97259201,
0.89585999
],
[
0.26611001,
4.63102099,
0.72603801
],
[
7.27797798,
0.893058,
0.55661001
],
[
5.72660221,
4.69536423,
3.9391428
],
[
5.7749172,
0.92682824,
3.83203483
],
[
1.81602022,
4.7478112,
4.27944483
],
[
2.0494602,
1.02771524,
4.09815082
],
[
3.85659723,
3.03813222,
3.26144581
],
[
0.08181721,
3.04812023,
3.13627581
],
[
5.46998702,
6.47285897,
1.63126402
],
[
5.90325401,
2.98394299,
1.485019
],
[
1.81827399,
6.67642298,
1.964169
],
[
2.03819799,
2.55879399,
1.688299
]
] |
[
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_5805"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6209165271282030388750271
|
6209165271282030388750271280954850171174981928042919034077716222126350227982722985201304630944950453950747015256834698587761227911063804318701859061470779
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.744248
|
[
[
-1.41085894,
3.58407315,
-8.74077475
],
[
1.41085894,
-3.58407315,
8.74077475
],
[
-1.36863612,
-3.56935995,
8.79699021
],
[
1.36863612,
3.56935995,
-8.79699021
],
[
-1.40538781,
2.99016887,
8.78428494
],
[
1.40538781,
-2.99016887,
-8.78428494
],
[
1.35742802,
2.99148399,
8.7425658
],
[
-1.35742802,
-2.99148399,
-8.7425658
],
[
13.5044155,
4.00337748,
4.50030583
],
[
-13.5044155,
-4.00337748,
-4.50030583
],
[
-13.49299733,
3.98017052,
4.49621976
],
[
13.49299733,
-3.98017052,
-4.49621976
],
[
-13.48140446,
-3.99138569,
4.50218069
],
[
13.48140446,
3.99138569,
-4.50218069
],
[
13.48707151,
-3.99920761,
4.50335622
],
[
-13.48707151,
3.99920761,
-4.50335622
],
[
4.64995022,
-3.70689392,
5.40479134
],
[
-4.64995022,
3.70689392,
-5.40479134
],
[
4.65618407,
3.70403944,
-5.39815177
],
[
-4.65618407,
-3.70403944,
5.39815177
],
[
4.6529236,
-3.69689618,
-5.39969792
],
[
-4.6529236,
3.69689618,
5.39969792
],
[
-4.63980554,
-3.70686589,
-5.40531598
],
[
4.63980554,
3.70686589,
5.40531598
]
] |
[] | null | null | null | null | null | null | 14.786785
| 10.757237
| null |
CO_3123527933722199177928964
|
3123527933722199177928964738777781563029292764042435216637386034869244538753355518159046704054987427135319660859807853595663602337205647633385876079401111
|
5538059025444711819814642260634534161446945796359940592566216799662799453255699575305168268058066934074975573692450041956713472038649017149026066918999340
|
[
[
5.54323109,
0,
0
],
[
0.00002759,
5.33780029,
0
],
[
0,
0,
9.47240901
]
] |
[
[
2.00917104,
3.16317546,
3.51419626
],
[
3.53408765,
2.17462472,
5.95821307
],
[
4.78068998,
2.17462656,
1.22197056
],
[
0.76256876,
3.1631739,
8.25043893
],
[
2.0091573,
0.49427542,
1.22200856
],
[
3.53410144,
4.84352493,
8.25040093
],
[
0.76255497,
0.49427348,
5.95817512
],
[
4.78070372,
4.84352692,
3.51423426
],
[
1.75447737,
1.87953016,
4.83369793
],
[
3.78878136,
3.45827003,
4.6387114
],
[
1.01719009,
1.87955175,
0.09752376
],
[
4.5260687,
3.4582485,
9.37488535
],
[
3.78876757,
0.78936983,
0.09749305
],
[
1.75449116,
4.54843036,
9.37491606
],
[
4.52605491,
0.78934829,
4.8337287
],
[
1.01720372,
4.54845195,
4.63868068
],
[
0.20141528,
3.24675274,
2.55873405
],
[
5.34184346,
2.0910475,
6.91367528
],
[
2.97303574,
2.09099782,
2.17750073
],
[
2.57022295,
3.24680242,
7.29490849
],
[
0.20140149,
0.57785254,
2.17747045
],
[
5.3418572,
4.7599477,
7.29493872
],
[
2.57020921,
0.57790222,
6.91370551
],
[
2.97304953,
4.75989797,
2.55870382
]
] |
[
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_3780"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6199990704138362246014404
|
6199990704138362246014404123268532884465801224488301889699041861998947099265234580507646527174544271532034231651172926255052636137402408024597818692435675
| 2025-04-16T18:57:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.857492
|
[
[
-33.2374261,
6.74458176,
-14.43882429
],
[
9.76393919,
3.01954628,
9.98241342
],
[
28.23204811,
2.44875072,
19.94269773
],
[
-8.67374304,
26.47047005,
18.54495686
],
[
-8.54345737,
3.00032742,
-5.97400592
],
[
17.40152544,
-14.46958731,
-26.94340122
],
[
10.10602468,
-14.45024926,
17.22148892
],
[
-0.83734197,
9.60983104,
-19.17205196
],
[
19.0149492,
4.16637776,
40.16409421
],
[
11.30255123,
23.81215819,
-23.21657469
],
[
-51.58237873,
57.64073233,
4.01368298
],
[
1.41990536,
32.24224013,
-6.38902119
],
[
-6.44408234,
-26.00360485,
-9.61076848
],
[
12.9193541,
30.43401741,
2.63139001
],
[
-19.00454574,
-0.87901185,
16.46934145
],
[
-13.34472412,
-0.90483546,
-39.34208831
],
[
-9.83565861,
-24.46351659,
26.55823902
],
[
41.9481935,
-46.02953105,
0.59941758
],
[
-2.20268279,
-46.65826319,
3.04579656
],
[
0.91232838,
7.42021027,
6.19333377
],
[
-17.79799343,
-35.83667484,
6.12059284
],
[
18.48320008,
2.68603129,
-26.4006957
]
] |
[] | null | null | null | null | null | null | 77.455184
| 34.495696
| null |
CO_5303884602071170306131048
|
5303884602071170306131048658968655037661080331667016213261343805468134351035680915207931495051706739515521924895576493212401281792816201438918641192078672
|
4752125403976729589421679462693157287115255048648411929063790028986752250643502975591574718242570840032994567093350665738445898117925731699136398477161900
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.40789801,
6.87741498,
2.39767799
],
[
4.400393,
2.46268001,
2.064753
],
[
1.53198502,
7.17740302,
2.566338
],
[
1.59433797,
2.23254098,
2.17754401
],
[
3.01119001,
4.51546402,
4.45186798
],
[
3.00995401,
0.13196199,
0.00117499
],
[
5.84193401,
4.67908801,
4.44681402
],
[
5.88161299,
9.113837,
0.36666999
],
[
4.29513499,
5.47010402,
0.84486799
],
[
4.426157,
0.72131997,
1.19581702
],
[
1.64477598,
0.555528,
1.19900399
],
[
4.45068802,
8.33590601,
3.92891502
],
[
4.49344702,
3.94325202,
3.39524399
],
[
1.38424302,
8.45536301,
3.81231197
],
[
1.50052702,
3.85771999,
3.40411502
],
[
2.94381601,
6.18266097,
3.48633498
],
[
3.08768999,
1.620263,
3.27923802
],
[
5.82457001,
6.32892303,
3.49224202
],
[
2.99919298,
7.96211002,
1.59913899
],
[
2.89425199,
3.01104401,
1.00355798
],
[
0.08235501,
7.74320802,
1.46720198
],
[
5.92156402,
3.21072602,
1.29089901
]
] |
[
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_491"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6201289647320076305925351
|
62012896473200763059253512824423097977846968526853417610680946526984428013435404222065383433681043713862746344860104912536008462413228122259463966715852
| 2025-04-16T18:47:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,069.893944
|
[
[
-30.9031983,
43.76314668,
4.66674835
],
[
24.88368842,
-18.33184164,
12.75844556
],
[
14.28985148,
34.96426039,
-3.38364252
],
[
-71.00628459,
35.3759526,
-42.13410713
],
[
-10.78843291,
18.31789091,
-69.76174219
],
[
132.48893291,
-19.13497128,
-43.5318129
],
[
29.70130567,
33.08328285,
7.63782435
],
[
-32.7549802,
-63.22318164,
41.44203015
],
[
-5.59117356,
37.61595363,
27.29427408
],
[
-37.16773366,
9.75319967,
38.7363321
],
[
-18.09952851,
117.98637221,
-30.54931695
],
[
6.93537167,
-1.4764147,
-28.45700817
],
[
-116.85758405,
-26.26556151,
31.542369
],
[
17.83326891,
-67.16339605,
-21.71854843
],
[
-16.94372054,
12.06678845,
-27.7599009
],
[
6.39261717,
-71.8001931,
12.54454692
],
[
12.24070322,
-124.44526571,
9.42197262
],
[
27.25051899,
37.02038401,
62.74820064
],
[
30.04731613,
16.25695386,
22.63951044
],
[
18.85688833,
61.15141419,
-2.83042143
],
[
-11.1421744,
-30.62324022,
-28.26126497
],
[
30.33433367,
-34.89152653,
26.95549069
]
] |
[] | null | null | null | null | null | null | 140.763927
| 69.06648
| null |
CO_1188941453961355441630210
|
11889414539613554416302108721764281164416012624867696971185210601001456870253571274730193692351796815335270788163655521042892111412872957777608394795008832
|
12986407659732227645250044010417480147514023026468744431846779564539760562015631936192199228936558672704320762958539668565168090361860452834293297317418071
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.865259,
3.38591698,
3.05216103
],
[
3.50795801,
2.600434,
5.948804
],
[
4.430975,
2.21142998,
1.492415
],
[
1.18045501,
2.10968798,
7.91778899
],
[
1.70959902,
0.56534202,
1.35646597
],
[
3.04057501,
0.33357201,
7.94745297
],
[
0.67710901,
4.80045201,
6.45474301
],
[
4.53699598,
5.31031799,
3.68947702
],
[
3.38521201,
3.48618898,
4.19018501
],
[
1.22505698,
2.40799202,
0.37211601
],
[
5.04934502,
3.29880901,
7.05779399
],
[
3.58341,
0.94033802,
0.40257302
],
[
1.46183702,
0.15018098,
8.65510901
],
[
4.25521899,
1.30678798,
4.78501199
],
[
0.89018398,
4.44353402,
4.669431
],
[
0.07751002,
3.97847501,
2.205418
],
[
4.45085598,
1.46540701,
7.35701102
],
[
2.616494,
1.82891997,
2.31472199
],
[
2.23382,
3.77147198,
6.89757298
],
[
0.07635297,
0.75983699,
2.34307198
],
[
2.09816901,
1.24958699,
6.44561502
],
[
2.64121499,
4.76586498,
2.141072
]
] |
[
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_2262"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6212710808732161923001088
|
6212710808732161923001088202213620934293538433784907810201543373466445244086617080986858890962280004262701529714857326214761459854919603278396385579540883
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.329336
|
[
[
20.37558163,
45.68345066,
34.86647981
],
[
22.95126694,
41.26167172,
-10.19771154
],
[
44.47371489,
-32.17586585,
20.82587265
],
[
-31.06216205,
-43.82050965,
20.22750434
],
[
29.43664147,
63.62731072,
-54.11304253
],
[
-1.56003475,
77.29915516,
-15.52133159
],
[
-19.30044154,
-55.05860363,
-31.06956409
],
[
28.2511203,
-31.81244146,
42.93483019
],
[
11.3690164,
-0.32433578,
-21.660143
],
[
14.71049896,
-2.30969864,
-6.94892348
],
[
-9.52295761,
3.16882005,
18.35432777
],
[
-37.91723673,
8.0834625,
21.47153599
],
[
-8.14116125,
9.40228491,
77.28214015
],
[
-16.04249522,
-88.48797395,
-43.76833807
],
[
24.61769494,
-6.82799881,
50.19340428
],
[
41.15052791,
33.68546402,
-11.01479899
],
[
-21.19885395,
-20.37990552,
-1.58458486
],
[
-20.47002528,
-54.52776392,
-30.47868898
],
[
6.86673775,
-15.50735991,
7.79963522
],
[
6.37877148,
-21.15964643,
-17.7147372
],
[
12.60896198,
-8.27449024,
-6.23238021
],
[
-6.24030716,
35.66410349,
-19.60773428
],
[
6.25290766,
-61.23240371,
2.46029461
],
[
-2.74915218,
-59.67215889,
2.62365898
],
[
-10.36974437,
18.2674263,
4.36563341
],
[
-25.65810514,
37.81276759,
2.83721503
],
[
-12.46082864,
-25.5319752,
5.57521489
],
[
28.58847617,
-2.71703213,
-21.83250455
],
[
4.06997544,
47.95698509,
-43.94947284
],
[
-5.39350624,
35.45772554,
-64.76057624
],
[
47.32121473,
5.54942639,
50.97297729
],
[
-20.42623508,
62.32054296,
16.47786977
],
[
-28.24709029,
5.41018546,
-36.66668442
],
[
-2.32960322,
-20.11947405,
18.84512729
],
[
2.524486,
40.06154919,
13.59676686
],
[
-5.28798756,
-1.43438073,
5.5452987
],
[
23.70668876,
-14.90542364,
31.83361246
],
[
-5.82259116,
-15.54898816,
6.42737509
],
[
-68.40044525,
-20.82955953,
-32.66616877
],
[
5.53197763,
-13.69861962,
33.32180888
],
[
-6.26201667,
8.40360772,
15.55311585
],
[
41.08891833,
23.85018338,
-13.19061597
],
[
-14.40860713,
6.20489181,
-34.30920804
],
[
-44.22723442,
-26.22838314,
8.0253651
],
[
-16.88691731,
22.38886691,
-39.22708265
],
[
18.11054749,
11.02511183,
44.09722849
]
] |
[] | null | null | null | null | null | null | 100.015752
| 47.804652
| null |
CO_4100767612225327215733430
|
4100767612225327215733430508957835383504583872015697629835229765963649061958979709289485927605868448030205790261236083190742980404672827821121524956058720
|
5848446364383261168773638181806395443378111081131165521054778420751591163152900815705976428179628503529649359576473809299636439637900830766080168595087093
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.92045743,
4.93757543,
6.37213665
],
[
3.89898898,
6.60645898,
1.23481802
],
[
1.71658247,
0.99108046,
5.94861265
],
[
3.81904501,
2.91056801,
1.108885
],
[
-1.97937454,
4.74524146,
6.2870886
],
[
0.169827,
6.39478199,
1.25959902
],
[
-2.06066654,
1.06893042,
6.01021063
],
[
-0.10528098,
2.86538802,
1.04299698
],
[
3.62619144,
0.91114247,
8.39024363
],
[
5.72705201,
2.94978301,
3.58918597
],
[
3.87495143,
-2.97866053,
8.71679462
],
[
5.87960503,
-0.87272298,
3.55926799
],
[
-0.15157457,
0.81403844,
8.20615164
],
[
1.95451601,
2.99926701,
3.46729301
],
[
-0.01546155,
-2.98326754,
8.64459865
],
[
1.98072399,
-0.86570498,
3.75698401
],
[
2.11629047,
-0.87144454,
5.71921262
],
[
3.95058102,
1.02230901,
0.88355402
],
[
-1.98975054,
3.01082344,
5.58569861
],
[
7.32067798,
4.729446,
0.69482899
],
[
-2.07348654,
-0.86593353,
5.58273961
],
[
0.17564001,
0.77496198,
0.93175202
],
[
3.97014046,
2.80749047,
8.84699064
],
[
5.72427298,
4.929455,
3.93449498
],
[
3.65259347,
-1.00442255,
8.88068362
],
[
-1.48601502,
0.96186998,
4.06521901
],
[
-0.09820456,
2.73225248,
8.84615761
],
[
1.65515902,
4.24212799,
4.74796001
],
[
0.03892845,
-0.98433657,
8.99832962
],
[
1.78132202,
1.00947302,
4.12046702
],
[
1.71874543,
0.89308943,
7.85263362
],
[
3.79771499,
2.42872,
3.158638
],
[
2.02167247,
-3.05799155,
8.40226563
],
[
3.86399799,
-0.728323,
3.16196001
],
[
-2.07989557,
0.48089247,
7.86653865
],
[
0.047216,
3.00054598,
3.05577001
],
[
-1.87431455,
-2.70637756,
8.13867165
],
[
0.189985,
-1.04923699,
3.18813799
],
[
3.92104843,
4.92414846,
6.73332663
],
[
5.80556101,
6.66686102,
1.47365699
],
[
3.65646144,
1.27210946,
6.33004065
],
[
5.61489099,
2.819949,
1.65854501
],
[
0.12087345,
4.79888146,
6.76155263
],
[
2.08513702,
6.523107,
1.56974901
],
[
-0.11012353,
0.95086347,
6.38290064
],
[
1.85908398,
3.05039199,
1.25929898
]
] |
[
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_7579"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6220642737942297640992387
|
6220642737942297640992387722665281692183931349023364140910207296053447920524618433340574772808566953286329051622583424489202000544682108296985195503526345
| 2025-04-16T17:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.942208
|
[
[
-1.94258711,
-11.95344786,
13.36894552
],
[
-5.31139044,
-27.87372422,
4.73499777
],
[
-2.48824506,
-16.32974351,
17.45661462
],
[
3.42990922,
-36.63351483,
-4.05650744
],
[
25.90081492,
11.48519732,
24.09998036
],
[
1.47043282,
17.78938103,
-14.40099529
],
[
-16.82574149,
33.3580637,
0.255436
],
[
-7.52610691,
34.53793198,
-13.82539992
],
[
-8.64473625,
-16.32194962,
-8.85200238
],
[
7.06055003,
4.66627977,
7.59410409
],
[
16.04656005,
-14.16009752,
-12.09643172
],
[
-8.33593899,
26.79510679,
32.25948589
],
[
-18.71302962,
-26.42505697,
-10.88176388
],
[
-7.57047753,
22.63395524,
-9.85815181
],
[
36.6922702,
-33.75567239,
4.35657311
],
[
-0.8620529,
31.53780048,
-1.08324881
],
[
8.64186762,
1.17605515,
0.38903792
],
[
-3.00999644,
-8.64501598,
-11.26929756
],
[
-12.04407837,
13.17341892,
-32.02629819
],
[
5.72874235,
-36.68549756,
28.52108065
],
[
3.69634352,
36.60913262,
-9.53982567
],
[
-8.31613236,
4.90448389,
-18.22256588
],
[
-7.07697047,
-9.88306574,
13.07623291
]
] |
[] | null | null | null | null | null | null | 50.047456
| 29.01372
| null |
CO_1043120090747641924133724
|
10431200907476419241337240230442162258189274809949418560370158985804183692453147048418728979680031845018121234886599710691688768363859607298380496871473105
|
9508873763110217776792780211572387271612460707717316658891154450241290292477995513972039503143952537768429328723554385931555884844501381434823920529752933
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.49930099,
7.10879398,
2.19951698
],
[
4.49979101,
2.28388498,
2.324759
],
[
1.424663,
7.07846201,
2.242015
],
[
1.46286701,
2.32085902,
2.41602202
],
[
2.89762402,
4.46709601,
0.20978899
],
[
2.964225,
9.27960997,
4.59831598
],
[
5.905013,
4.56553298,
4.61769101
],
[
0.028451,
9.27014299,
0.01986902
],
[
4.41752199,
5.61985499,
0.96190501
],
[
4.429058,
0.91996602,
0.90942301
],
[
1.49372302,
5.60282601,
0.95573899
],
[
1.53022799,
0.83369801,
0.83576001
],
[
4.52471103,
8.48667702,
3.65476897
],
[
4.42992802,
3.66986899,
3.81268399
],
[
1.36376799,
8.56342101,
3.55235598
],
[
1.53088401,
3.65686399,
3.78985798
],
[
2.96560498,
1.41729199,
3.210586
],
[
0.06433298,
6.14568699,
3.28095197
],
[
0.02855202,
1.48933302,
3.35462599
],
[
2.96581602,
7.94709901,
1.30141498
],
[
2.95432499,
3.08811597,
1.41252299
],
[
0.02818599,
7.923505,
1.40167898
],
[
0.05922001,
3.27802298,
1.40588002
]
] |
[
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_842"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6197944956316599407655891
|
6197944956316599407655891900209750306878693262922862473389951589650274432809475319178413131608935194020491804759149462486770776659342872452437273583068681
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.618817
|
[
[
24.37518816,
5.27952917,
-12.70663072
],
[
12.75780201,
-8.91764903,
-11.95244022
],
[
-22.8733768,
12.81049822,
5.21847907
],
[
-11.71287199,
5.38488676,
3.45594235
],
[
-8.44360573,
17.19104074,
16.43845952
],
[
-12.87105144,
-15.05399073,
-2.34011879
],
[
7.89701715,
27.84260446,
4.7984403
],
[
12.11370578,
-15.69937433,
-7.72268278
],
[
4.66098335,
-24.34763636,
-18.50090789
],
[
-31.50461701,
-1.22368623,
6.90099879
],
[
13.74327024,
-41.20812869,
-42.02735006
],
[
26.70518295,
-2.94200608,
5.34554644
],
[
-30.50755591,
33.46892778,
44.09136552
],
[
-3.57092026,
13.15558539,
-1.37897672
],
[
2.07721762,
-11.34275905,
8.12034726
],
[
10.92510618,
10.05893946,
-6.28677686
],
[
-35.11347103,
-27.89617552,
8.2723985
],
[
-0.09078426,
-12.52007354,
18.98869919
],
[
16.76322224,
3.34412723,
2.99119719
],
[
8.25832177,
4.33880244,
12.79550529
],
[
-13.06600442,
-27.58830889,
31.23489422
],
[
5.43705153,
46.50090872,
-43.32494541
],
[
24.0401896,
9.36395195,
-22.411451
]
] |
[] | null | null | null | null | null | null | 63.788298
| 29.775912
| null |
CO_8730761180107878921769699
|
8730761180107878921769699076947935958618362042908937610613426655125502785672409075562713037376531351116555575308566810629674241215547766929795258589529463
|
227571475578438387688165778305685137476121151723524111114117475616641780403365799972808071845943541802715588244347536235492576487495348345749301853767112
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.38978099,
7.00827999,
2.24070999
],
[
4.48193498,
2.35930698,
2.32618799
],
[
1.41134102,
6.95936501,
2.30700998
],
[
1.47288598,
2.27499899,
2.32829698
],
[
2.99166501,
4.50936102,
0.068805
],
[
2.94739499,
0.10966802,
0.02491102
],
[
0.00383098,
4.64094603,
4.624921
],
[
5.900965,
9.29026898,
4.56089601
],
[
4.33151799,
5.61141302,
0.94359998
],
[
4.60966202,
0.92194599,
0.87237701
],
[
1.48632602,
5.61691398,
1.07186201
],
[
1.44484202,
0.96772501,
0.89695401
],
[
4.635159,
8.26814201,
3.622361
],
[
4.45231302,
3.74076001,
3.78651199
],
[
1.608923,
8.51146602,
3.66859997
],
[
1.44060002,
3.67788402,
3.84223499
],
[
3.11017198,
1.53300601,
3.28813301
],
[
0.02541199,
6.01345501,
3.28072803
],
[
5.90180899,
1.38077601,
3.19879498
],
[
2.94257101,
7.86903102,
1.37772498
],
[
3.01061998,
3.26761602,
1.36976901
],
[
5.915856,
7.72718802,
1.48059101
],
[
5.91781401,
3.311081,
1.577446
]
] |
[
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_905"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6191675206917086786356199
|
619167520691708678635619938771671494856031941480136367920469528269003738656187490063632050724011202986658679439934709468296088211771890584394438528897763
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,975.46781
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.55117098,
63.96188206
],
[
0,
-0.55117098,
-63.96188206
],
[
0,
-0.55306707,
63.98314395
],
[
0,
0.55306707,
-63.98314395
]
] |
[] | null | null | null | null | null | null | 63.985534
| 42.64993
| null |
CO_3162355498169472921058305
|
3162355498169472921058305033285263812899080129054297322258947408713924902137304876479530906230753227710236588791549022287650933622523504421354707196662268
|
3148573786441544411255565740432163323233594512728114501304670135905928370930179712093244793986972500232586325118699017579983805201675160518070711109850102
|
[
[
4.80623682,
0,
0
],
[
0,
2.51021765,
0
],
[
0,
-0.0001324,
6.69391278
]
] |
[
[
2.40311818,
1.25504257,
3.34695639
],
[
0,
0,
0
],
[
2.40311818,
0.48917864,
1.30454503
],
[
2.40311818,
2.02090655,
5.38936781
],
[
0,
0.76581193,
4.65150277
],
[
0,
1.74427327,
2.04241
]
] |
[
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_1608"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6211323015681844609034818
|
6211323015681844609034818753087819692319937251003968998575032136765390885277994852671378681205077927923163043191703563304320966148208797050017068202076266
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.662458
|
[
[
26.55718267,
-6.03505575,
4.89651503
],
[
15.07458785,
3.36794264,
1.2344467
],
[
-33.16178171,
22.51612994,
-26.5526
],
[
-0.77322051,
-29.25783627,
14.70331352
],
[
-12.03769757,
3.09867481,
-21.05533811
],
[
-11.06089099,
2.81585518,
24.03059078
],
[
12.26456761,
-24.74774958,
-14.05981213
],
[
5.82174461,
12.65557155,
17.15159566
],
[
-22.0361747,
-10.28993039,
45.68811006
],
[
-19.09083142,
-0.07162853,
-5.60809087
],
[
13.0700132,
24.85754998,
41.69360404
],
[
17.41174005,
-22.42454811,
26.65797174
],
[
26.29394571,
25.08872267,
7.21025755
],
[
15.41996183,
12.59293339,
4.16216599
],
[
-20.71286785,
41.69711621,
-4.14748789
],
[
-19.91780476,
-15.27597714,
-3.26985402
],
[
-14.2997722,
-7.90893193,
-21.1677761
],
[
-9.69098138,
-0.9957389,
-31.3860151
],
[
15.96641028,
-2.18843137,
-18.58866978
],
[
0.63238445,
-21.93503569,
-13.22756359
],
[
41.42242625,
13.36288663,
-2.37777989
],
[
16.50910164,
-4.06799554,
-1.56533797
],
[
-43.66204278,
-16.85451726,
-24.42224535
]
] |
[] | null | null | null | null | null | null | 52.791048
| 32.249756
| null |
CO_1173393059089456286149640
|
11733930590894562861496404660694964738658686727192189022586648362919165473710349794302202960879086799871670670014291961224673973441967145826715145681127533
|
2139611803750800151840524454886790260803959863177490093317273033373839459084664678593759034458457168709884590801794326453664206306843566126250408135025640
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.758706,
6.73346999,
1.26529101
],
[
3.76363899,
2.93127302,
1.20351602
],
[
0.00493701,
6.59209002,
1.253045
],
[
-0.06082998,
2.853159,
1.05783501
],
[
5.67326522,
2.72899523,
3.6045908
],
[
5.69890221,
-1.11981976,
3.5839958
],
[
2.05695124,
2.94884425,
3.69328281
],
[
1.88734421,
-0.94496975,
3.67928279
],
[
4.09922198,
4.82671799,
0.73831699
],
[
3.79924601,
0.99021801,
0.83194802
],
[
-0.18334499,
4.67476701,
0.675121
],
[
-0.03092401,
0.93318302,
0.67238801
],
[
5.61610725,
4.62344121,
4.01388083
],
[
5.67909823,
0.87910724,
3.95677482
],
[
1.93245721,
4.74231321,
4.13556979
],
[
1.92736224,
1.02020923,
4.06992879
],
[
3.85528424,
2.90014322,
3.25138181
],
[
3.76058024,
-0.98665278,
3.34287079
],
[
-0.02073279,
-1.05510779,
3.29796883
],
[
5.693315,
6.88011199,
1.70056301
],
[
5.68646798,
2.69594801,
1.630736
],
[
1.84366502,
6.64750398,
1.65734902
],
[
1.94885202,
3.16177501,
1.73674799
]
] |
[
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_6148"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6192568655895908438620937
|
6192568655895908438620937733877859554907059402691162315765677808470496675955508865479082238982222708051292318318045397076356011348268997247009207498926323
| 2025-04-16T20:10:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.747967
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-8.84129796,
27.45197141
],
[
0,
8.84129796,
-27.45197141
],
[
0,
8.84567764,
27.46872764
],
[
0,
-8.84567764,
-27.46872764
]
] |
[] | null | null | null | null | null | null | 28.857876
| 19.23282
| null |
CO_1206957637483519110382278
|
12069576374835191103822786579555962588926965036380837770481603721120981041936061908270012078976219815435670352300985628790160431558059215593483114677473974
|
10837705474144983799836532458081779703915471784257214862415737742647114954340020919002537644413703696146472005926426481849250483642074027467111680796969773
|
[
[
3.97256222,
0,
0
],
[
0,
3.35160509,
0
],
[
0,
-0.00007571,
5.26154614
]
] |
[
[
1.986281,
1.67576464,
2.63077323
],
[
0,
0,
0
],
[
1.986281,
0.6531637,
1.0253979
],
[
1.986281,
2.69836562,
4.23614851
],
[
0,
1.02257076,
3.65617214
],
[
0,
2.32895851,
1.60537433
]
] |
[
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_1844"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6203757868636369284473408
|
6203757868636369284473408835386853139258632849014896628979111916066668908954943994296154717776568847152649756800578938424851041024645978109640716598403386
| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.987272
|
[
[
0.04670753,
-0.049765,
-0.02765656
],
[
-0.04670753,
0.049765,
0.02765656
],
[
0.00596093,
0.0292936,
20.68286049
],
[
-0.00596093,
-0.0292936,
-20.68286049
],
[
0.02948245,
0.0039598,
20.68002697
],
[
-0.02948245,
-0.0039598,
-20.68002697
]
] |
[] | null | null | null | null | null | null | 20.682882
| 13.812191
| null |
CO_8161993357742158658266590
|
8161993357742158658266590590321722850779469580881715506311945585922595960762172089968524785094192573114545764171939087521083091762961863706453755763831867
|
4938057110642002917033268032147028919758342417819233784486308325208021440477423174255674599756943158933191683918883253405645127153233421087447799710575582
|
[
[
3.60406814,
0,
0
],
[
0.53757838,
3.56375036,
0
],
[
-2.07085574,
-1.78190313,
4.61265775
]
] |
[
[
0.40305273,
2.67294899,
1.15316419
],
[
1.66773843,
-0.89110143,
3.45949306
],
[
0.1344325,
0.89093226,
0.75136413
],
[
1.9363585,
0.89091516,
3.86129312
],
[
-0.13441045,
-0.89091328,
3.05769301
],
[
2.2052014,
2.67276071,
1.55496424
]
] |
[
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_6548"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6193906516363916733835120
|
619390651636391673383512094084271632839515281981314873326781493431155858013408399512953941533986564325975564689461786552357386970898020204356882960630001
| 2025-04-16T21:21:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.202518
|
[
[
33.2461996,
13.7942173,
13.70686114
],
[
49.25580495,
-3.26556524,
53.09339026
],
[
-36.32771926,
-21.00996693,
-29.59386287
],
[
-40.62450188,
21.48081316,
-18.48571196
],
[
-49.83585674,
1.7707853,
0.26131284
],
[
-46.28838127,
-2.95299022,
-7.84730848
],
[
43.63733158,
26.41291824,
-14.56398877
],
[
42.26023,
-27.95947111,
-2.95256355
],
[
-7.49232861,
-2.87143416,
-14.1198546
],
[
-8.8046094,
12.01057272,
-9.19767025
],
[
17.22131396,
-7.55956331,
-5.26316451
],
[
9.94847429,
27.53782334,
-0.20550311
],
[
14.38787015,
35.64100837,
17.37725533
],
[
27.75594083,
-21.77062912,
3.59437184
],
[
-23.17780091,
-24.46069014,
5.6613539
],
[
-16.69313306,
-23.75243055,
-14.85684098
],
[
-44.89475421,
-5.90743571,
-21.25325033
],
[
4.71549183,
3.54177332,
-9.99975742
],
[
50.75632894,
-20.40013882,
19.2291839
],
[
65.66942756,
16.0010071,
27.45875793
],
[
-44.36718177,
9.38244318,
1.2194535
],
[
2.62254658,
-22.40141816,
-4.23928659
],
[
-18.43378502,
18.1887737,
-0.34189664
],
[
-24.53690815,
-1.45040225,
11.31873357
]
] |
[] | null | null | null | null | null | null | 72.955393
| 39.726245
| null |
CO_8434677567600899821761128
|
8434677567600899821761128982785547303005576110102584550858339716807208022577338392435906147632733304053995584956131377652604530632210357661425410225563885
|
2856789709219118105184323638470241134201666961741796464871506440281266194396832001628927597875901541572253004620434000612597877776533552184004538854476002
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.784256,
6.65408303,
1.27794999
],
[
3.77286901,
2.89294498,
1.13699998
],
[
0.06055899,
6.58127702,
1.23403299
],
[
0.09798003,
2.81455398,
1.15924997
],
[
5.73823522,
2.81955222,
3.56957281
],
[
5.69791022,
-1.06166879,
3.65848581
],
[
1.84205521,
2.93727723,
3.67918982
],
[
1.77718321,
-0.89715377,
3.69371282
],
[
3.76789802,
4.816764,
0.78240597
],
[
3.806642,
0.956695,
0.81192502
],
[
0.04886899,
4.719674,
0.77864199
],
[
0.02117201,
0.84050699,
0.81202699
],
[
5.55221423,
4.66762624,
4.03407783
],
[
5.58753221,
0.94877623,
4.0601098
],
[
2.07999024,
4.86281724,
4.05147781
],
[
1.90103323,
1.05638321,
4.06459284
],
[
3.85905224,
2.89465623,
3.25749783
],
[
3.78104924,
-0.8756668,
3.23279282
],
[
-0.03837276,
3.11478323,
3.10794181
],
[
-0.09705878,
-1.09378376,
3.20407681
],
[
5.78702298,
6.514892,
1.65525702
],
[
5.68916202,
2.97781199,
1.587013
],
[
1.93318001,
6.505734,
1.68927602
],
[
1.95936502,
2.82138,
1.59228699
]
] |
[
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_4952"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6206876050317706012186872
|
620687605031770601218687284047483111156201719135786193461887584464848912344214109891717925626867630133334985869630408062763807158291519626075378296866662
| 2025-04-16T17:13:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.520465
|
[
[
-70.56694996,
20.76051281,
-6.61237905
],
[
8.86388913,
15.04318836,
-21.3311334
],
[
22.17699688,
-19.51320709,
-25.21640584
],
[
7.14921452,
-28.48648382,
40.83013098
],
[
57.18476038,
-19.23722976,
-31.28554767
],
[
-29.63591807,
-26.47389134,
34.5972958
],
[
-28.93471058,
-19.30973259,
14.07129996
],
[
15.26604253,
-6.30552686,
-12.60309222
],
[
14.18551513,
-1.89385777,
42.15506098
],
[
12.2999552,
33.97210386,
-15.692301
],
[
3.32295623,
-5.56569309,
6.03442608
],
[
17.82851862,
18.76960889,
-54.81568405
],
[
-16.93332416,
-10.25554336,
35.16714004
],
[
-21.17909631,
-3.45115696,
18.24863412
],
[
4.91114415,
18.3125806,
-2.38447552
],
[
-19.8128948,
50.11209285,
-62.3303728
],
[
22.63110784,
-24.50051319,
-4.14704707
],
[
-16.16722595,
21.83607278,
35.8031134
],
[
-7.58516297,
17.48058404,
-65.55856374
],
[
22.03003907,
11.87725788,
14.1403328
],
[
-25.82859863,
-12.55541923,
-27.59489241
],
[
16.34015404,
-6.19106706,
7.1563088
],
[
-47.48206722,
10.92530917,
17.46109933
],
[
-17.29579696,
-18.37191666,
-11.83697278
],
[
-4.55566766,
8.77258704,
11.90328421
],
[
-6.16378819,
14.33080107,
-10.61239102
],
[
-33.69590258,
-45.15804723,
-0.16500848
],
[
3.38953324,
17.31700279,
7.89065051
],
[
6.55314122,
28.25908207,
32.85937233
],
[
-3.30936224,
1.11774088,
-30.10221646
],
[
19.18440049,
-25.93455133,
61.79869361
],
[
-19.54884639,
8.8972756,
-10.84722991
],
[
5.22891055,
-7.66027537,
-8.06196278
],
[
-7.38662108,
-3.11975466,
-19.62031383
],
[
-8.90322945,
23.76685014,
7.8739155
],
[
21.14866228,
15.12738909,
-11.17999659
],
[
28.50801156,
-25.89984239,
16.26810591
],
[
6.49624004,
-10.34055581,
8.5187742
],
[
-3.6842818,
33.94890398,
24.15539826
],
[
-21.56311074,
4.43083216,
16.95690854
],
[
33.31980776,
-23.53073096,
-5.92895638
],
[
17.33511633,
16.58095385,
-15.28486955
],
[
-3.46386223,
-2.68866889,
2.07476179
],
[
4.76825825,
-48.3948435,
49.96858408
],
[
31.23095537,
0.48888956,
-26.98705808
],
[
12.34307354,
2.71089624,
-25.73444206
]
] |
[] | null | null | null | null | null | null | 82.394466
| 37.252675
| null |
CO_5747562162234400277321152
|
574756216223440027732115241946636360461595416131792647820138850537664390927566976862447187402416292151986342818853594253365243053602394531347159745281382
|
1426253549457111572385395460962962880700512470361117725171797718049827791720630778663465859185030516010490845532362812794244976718377854496898263720966772
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.51621,
7.09076501,
6.84118502
],
[
4.46712199,
6.74301899,
2.44370101
],
[
4.41942999,
2.15609799,
7.22641801
],
[
4.22012703,
2.68035903,
1.97512599
],
[
1.441735,
6.90366498,
7.23103599
],
[
1.51176701,
7.171646,
2.14646501
],
[
1.48314101,
2.43180003,
6.70111201
],
[
1.34435999,
2.07211899,
2.71173998
],
[
2.91619899,
4.71547397,
4.562393
],
[
2.96152101,
4.63164298,
9.03759198
],
[
3.043348,
9.20937498,
4.60699899
],
[
2.97103699,
0.01853502,
0.13591299
],
[
5.91259002,
4.648844,
4.60891599
],
[
0.09524301,
4.80054297,
9.14161298
],
[
0.01845903,
9.12249302,
4.88305901
],
[
0.03227701,
9.26615702,
0.10849901
],
[
4.42224501,
5.69078199,
5.47915702
],
[
4.43853398,
5.32175198,
0.93924099
],
[
4.525835,
0.56126,
5.93084298
],
[
4.36302499,
1.119951,
0.72152598
],
[
1.578438,
5.50546401,
5.68227298
],
[
1.49661598,
5.63328101,
0.80375902
],
[
1.63815798,
1.066739,
5.15472401
],
[
1.47592901,
0.99513301,
1.04720299
],
[
4.40962799,
8.43237698,
8.40238798
],
[
4.63950502,
8.292639,
3.813533
],
[
4.58022701,
3.75639201,
8.43241101
],
[
4.38398703,
3.74690302,
3.64859602
],
[
1.45928702,
8.27461199,
8.43451899
],
[
1.48900202,
8.33357298,
3.80081099
],
[
1.38021698,
4.10900298,
7.88830001
],
[
1.52715501,
3.59089299,
3.93060701
],
[
3.08689601,
6.15717998,
7.96419799
],
[
2.90839701,
6.12016202,
3.25222098
],
[
2.83658803,
1.32670002,
7.84039999
],
[
3.13214902,
1.412388,
3.09665499
],
[
5.72649299,
6.22881798,
7.970895
],
[
0.06052899,
6.03029301,
3.14716199
],
[
0.161747,
1.22717998,
7.69555
],
[
2.97864,
7.82622,
5.96819602
],
[
2.94053601,
8.10084199,
1.58634602
],
[
3.06819398,
3.11323401,
6.13168099
],
[
0.20945598,
7.79287898,
6.095719
],
[
5.82526,
7.962214,
1.32840402
],
[
5.70719998,
3.20411501,
6.08886902
],
[
0.06339501,
3.09293699,
1.76998201
]
] |
[
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_7275"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6196466909348856535595202
|
6196466909348856535595202228838987401226994459858522124487470432097039586966338909386089354265625762537658201307032564631048422928157418211917917791777269
| 2025-04-16T18:44:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.121332
|
[
[
-3.66304087,
-12.86840704,
19.78359412
],
[
-3.23284355,
30.77067368,
15.88206233
],
[
-21.23915265,
-24.74085123,
3.75048792
],
[
-13.48986312,
23.53345944,
4.58051873
],
[
-20.7313452,
7.73976772,
18.16898803
],
[
-30.07264286,
-12.41297388,
-30.48853978
],
[
-2.62319013,
37.78502695,
39.86983572
],
[
-30.48956129,
-28.52464888,
8.80417538
],
[
30.20469155,
8.50175211,
3.13373342
],
[
8.99024983,
-19.37619776,
-48.54379536
],
[
-17.52837594,
8.74134156,
17.40595409
],
[
8.86796812,
-45.39261319,
38.81569847
],
[
-11.16056766,
33.70567637,
-33.37187457
],
[
17.90657666,
0.86065369,
-11.19352038
],
[
18.07669925,
45.89154239,
5.77367297
],
[
7.27432295,
8.81031127,
31.68410086
],
[
-14.77190553,
-18.69077424,
10.73885676
],
[
22.54573157,
-29.39800076,
-8.3785678
],
[
16.35395783,
15.17486616,
-7.94089824
],
[
30.35650496,
-13.57811482,
-17.98383713
],
[
28.13747874,
5.98764862,
-19.8968158
],
[
-19.71169293,
-22.52015287,
-40.59383683
]
] |
[] | null | null | null | null | null | null | 60.380366
| 37.511207
| null |
CO_1076374269958151871914444
|
10763742699581518719144449765600826328941235166250164877035264069625898920394854706255899992245207873736727126789628115353331199908000029922338566356885864
|
11628525867789605616731052958909133467134042612181457926459130580907832821994740981439557927516957555854879394541127067123075110426604306151721924917353389
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74724598,
6.46189998,
1.110627
],
[
3.77003098,
2.760684,
1.18873298
],
[
0.04096001,
6.72992497,
1.15885299
],
[
-0.05064798,
2.96289898,
1.19586401
],
[
5.74616923,
2.89394724,
3.56436581
],
[
6.01906223,
-0.84434379,
3.72453083
],
[
1.94703922,
2.68726622,
3.52478484
],
[
1.94545422,
-1.01734977,
3.77741083
],
[
3.342889,
4.63613199,
0.68021999
],
[
3.69916398,
0.896417,
1.160102
],
[
0.130154,
4.773284,
0.66829202
],
[
-0.24938102,
1.153891,
0.68720799
],
[
-1.5512458,
4.83744621,
4.21289582
],
[
5.60878825,
1.02171421,
3.92098979
],
[
1.75604322,
4.63590625,
4.08677579
],
[
1.8932112,
0.82766423,
3.88421981
],
[
3.80007724,
3.0934332,
3.22216779
],
[
-0.08607576,
3.06821923,
3.11609082
],
[
5.57600302,
6.39617002,
1.88432102
],
[
5.56010098,
3.16175998,
1.59763898
],
[
1.70782797,
6.56115601,
1.94397703
],
[
1.86957201,
2.89111101,
1.71854598
]
] |
[
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_5869"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6196259434109018463074511
|
619625943410901846307451192983092761887092783565045951247476127553718712878213836586929894928551141351514783650396222013915435077288110215547778469133665
| 2025-04-16T17:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.868931
|
[
[
-1.89198264,
-0.91368569,
20.02028012
],
[
-13.22245629,
26.08361503,
31.78895477
],
[
14.75051793,
1.04243935,
-14.69703776
],
[
15.03498875,
-0.5749725,
14.5536762
],
[
-21.97146575,
-25.39105532,
-0.88072617
],
[
-29.63250386,
57.53534671,
-2.53824081
],
[
8.7920859,
1.69175473,
41.1894274
],
[
11.67910783,
12.89476208,
-41.48611396
],
[
-27.39019367,
-13.66331612,
13.15459191
],
[
4.56511981,
-43.61797285,
-25.89821923
],
[
-0.31169364,
37.50543975,
36.6759197
],
[
19.44201939,
13.04212589,
-9.02858985
],
[
15.95652438,
-10.51838848,
19.73883874
],
[
15.88957648,
-9.3394579,
-12.57158061
],
[
-27.08867301,
-48.23902131,
-3.28122321
],
[
-0.23152944,
46.21165958,
11.15809796
],
[
33.03973075,
-2.94899532,
-11.85644362
],
[
-0.81140652,
6.71008289,
14.34376512
],
[
16.23401984,
-0.72843683,
-4.11401027
],
[
-1.67890959,
-14.30625776,
14.11525805
],
[
-12.41244217,
-0.5777429,
-30.37196701
],
[
16.48995245,
-28.18806226,
-11.51434398
],
[
-35.23038692,
-3.70986731,
-48.50032028
]
] |
[] | null | null | null | null | null | null | 64.767616
| 35.680974
| null |
CO_1036754659066316954638751
|
10367546590663169546387510803266254141093584233338032637845977868431585733407071154493732445085661101844429378703788311044231559812477799802292974610979703
|
10356222157648716333802851911307952969424829956361313904828710133591191658518313588153027564295786317570662799652025803413634453595046877570671378869997966
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.80652801,
6.74245298,
1.19800401
],
[
3.89281698,
2.91181697,
1.18309401
],
[
-0.069097,
6.58427798,
1.31706
],
[
0.05874301,
2.773394,
1.00788898
],
[
5.65371524,
2.7995362,
3.64918584
],
[
5.64035521,
-1.2347668,
3.64854283
],
[
1.98305423,
2.90401923,
3.60382884
],
[
1.85708824,
-0.88373479,
3.68661481
],
[
4.03935701,
4.86691,
0.71794901
],
[
3.90845602,
1.14209701,
0.98857798
],
[
0.34312599,
4.66865401,
0.637444
],
[
-0.20436598,
0.83158601,
0.754807
],
[
5.42249225,
4.65257422,
3.9838978
],
[
5.47922322,
0.90947424,
4.02711581
],
[
2.0360572,
4.9501662,
4.1027408
],
[
1.70965422,
0.96241821,
4.06806683
],
[
3.76939824,
2.88846825,
3.24605781
],
[
3.73582422,
-0.98934079,
3.11593879
],
[
-0.11513077,
-1.14263979,
3.29501481
],
[
5.68797402,
6.70982201,
1.59334201
],
[
5.98201199,
2.968587,
1.81661502
],
[
1.75352899,
-0.56891698,
1.74714098
],
[
1.93850798,
2.85493598,
1.75631903
]
] |
[
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_5981"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6202359792376240636054915
|
6202359792376240636054915797058957976535514693133000289549623418696645132090856604796292293514631499445634525013851375161163704560328027224756042725352832
| 2025-04-16T15:43:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.141442
|
[
[
-9.3703186,
13.23153047,
-21.82248586
],
[
-8.30284641,
-11.3810569,
-0.62924289
],
[
9.62133983,
27.27093433,
-14.3121278
],
[
8.31000382,
-6.74067067,
12.53559138
],
[
6.36302289,
-21.95165205,
18.30789317
],
[
-8.24296476,
14.63220282,
3.8811374
],
[
-10.33346153,
-15.8280997,
7.68532237
],
[
3.71052501,
18.34332267,
3.20899304
],
[
-5.33639525,
11.37175196,
-2.9915191
],
[
12.75872556,
-25.03805534,
-16.62769621
],
[
11.70532981,
34.42063159,
11.50589947
],
[
-11.29207077,
-25.33552532,
-5.57600566
],
[
19.05381386,
-22.74902403,
-7.10111459
],
[
-8.26453441,
26.64034094,
-17.50347589
],
[
-8.35060348,
-13.53001488,
15.20920421
],
[
5.86542977,
35.33204349,
8.61351145
],
[
21.41649579,
2.25928301,
-3.2914868
],
[
-9.15919036,
-14.61243838,
17.11875479
],
[
-9.40339023,
-17.24712341,
-13.01008965
],
[
2.79679007,
-30.61466264,
1.29596539
],
[
10.53182845,
19.66542623,
7.79031614
],
[
-2.27042825,
13.81220485,
-21.3316232
],
[
-21.80707986,
-11.95135585,
17.04427886
]
] |
[] | null | null | null | null | null | null | 38.133717
| 25.649134
| null |
CO_8976082574788262169298459
|
8976082574788262169298459616318138909960365203585976889140912161238404909145164529736101355783705060063280000745464350729840732152924791117876588140228475
|
1909208074095619638290564098926372017147917938244243907688980541835809891448699347627066805615150096160134695279875430344794499912741235150385154574820724
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50645801,
6.97532299,
2.34135501
],
[
4.46763899,
2.347261,
2.35595803
],
[
1.47309399,
7.02027299,
2.32323699
],
[
1.44079,
2.29618798,
2.256168
],
[
2.92849198,
4.49919299,
0.03120299
],
[
2.989348,
0.04028801,
4.64327901
],
[
0.01245302,
4.67894497,
4.61582699
],
[
5.93051003,
0.009422,
4.64410098
],
[
4.42496302,
5.535548,
0.93345697
],
[
4.422127,
0.98390101,
0.967149
],
[
1.49778202,
5.458975,
0.86891698
],
[
1.46875601,
0.965737,
0.894996
],
[
4.40228301,
8.43934402,
3.75518898
],
[
4.46822199,
3.635054,
3.81728201
],
[
1.482741,
8.41975499,
3.681249
],
[
1.49829998,
3.68598599,
3.69074202
],
[
2.89578899,
1.412709,
3.25773602
],
[
0.04326998,
6.08879398,
3.20380798
],
[
0.00715501,
1.50001901,
3.31365201
],
[
2.95964401,
7.966632,
1.50169502
],
[
2.94547799,
3.14755401,
1.353298
],
[
0.00764502,
7.84905802,
1.42891399
],
[
0.06169498,
3.29434201,
1.36908997
]
] |
[
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_824"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6194365018668460039996905
|
6194365018668460039996905182302680913099704810102853333241590899111524154465188640617499479292950293166271633465513429173763024208661353847654419601356384
| 2025-04-16T17:08:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,915.356266
|
[
[
-10.24693095,
7.8906086,
38.0123378
],
[
10.24693095,
-7.8906086,
-38.0123378
],
[
-10.25988112,
-7.88629179,
-38.00343859
],
[
10.25988112,
7.88629179,
38.00343859
],
[
-10.24693095,
7.8906086,
-38.0123378
],
[
10.24693095,
-7.8906086,
38.0123378
],
[
10.25988112,
7.88629179,
-38.00343859
],
[
-10.25988112,
-7.88629179,
38.00343859
],
[
114.88310058,
-5.89488446,
11.52078083
],
[
-114.88310058,
5.89488446,
-11.52078083
],
[
-114.7846272,
-5.92656368,
11.53710304
],
[
114.7846272,
5.92656368,
-11.53710304
],
[
-114.88310058,
5.89488446,
11.52078083
],
[
114.88310058,
-5.89488446,
-11.52078083
],
[
114.7846272,
5.92656368,
11.53710304
],
[
-114.7846272,
-5.92656368,
-11.53710304
],
[
-3.55625577,
-3.07413178,
12.06259762
],
[
3.55625577,
3.07413178,
-12.06259762
],
[
-3.48650237,
3.08374474,
-12.08883375
],
[
3.48650237,
-3.08374474,
12.08883375
],
[
-3.55625577,
-3.07413178,
-12.06259762
],
[
3.55625577,
3.07413178,
12.06259762
],
[
3.48650237,
-3.08374474,
-12.08883375
],
[
-3.48650237,
3.08374474,
12.08883375
]
] |
[] | null | null | null | null | null | null | 115.609709
| 56.220564
| null |
CO_8411670978757163454406344
|
8411670978757163454406344852821150752213364711073109037458659346889186794819900596249623045823434627964237324810829255703725713693255008125089981356186817
|
5704073766762693360472857936882516654400838030017723978900509011856084348227151020966341299542357013333872208822164027797693050528074492808976475742564994
|
[
[
7.42720506,
0,
0
],
[
0.00002432,
3.38776799,
0
],
[
0,
0,
11.3036256
]
] |
[
[
2.6920189,
2.00758819,
4.19356448
],
[
4.73521016,
1.38017986,
7.11006128
],
[
6.40549431,
1.38018101,
1.45820319
],
[
1.02173475,
2.00758714,
9.84542268
],
[
2.6920069,
0.31370425,
1.45824854
],
[
4.73522216,
3.07406385,
9.84537734
],
[
1.02172275,
0.31370299,
7.11001594
],
[
6.40550631,
3.07406511,
4.19360983
],
[
2.35076577,
1.19289069,
5.76815366
],
[
5.07646328,
2.1948773,
5.5354721
],
[
1.36289714,
1.19290435,
0.11637715
],
[
6.06433198,
2.19486369,
11.18724829
],
[
5.07645134,
0.50099331,
0.11634048
],
[
2.35077772,
2.88677474,
11.18728496
],
[
6.06432003,
0.50097964,
5.76819033
],
[
1.36290897,
2.8867884,
5.53543543
],
[
0.26986222,
2.06063252,
3.0533913
],
[
7.15736684,
1.32713547,
8.25023446
],
[
3.9834742,
1.32710391,
2.59845752
],
[
3.44375486,
2.06066414,
8.70516809
],
[
0.26985027,
0.36674852,
2.59842145
],
[
7.15737878,
3.02101952,
8.70520416
],
[
3.44374292,
0.36678009,
8.25027048
],
[
3.98348614,
3.02098796,
3.05335523
]
] |
[
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_4298"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169316093783199425519293
|
11693160937831994255192939944068803879276467832248564062704811890393485259960318253275344125066175109777689109823856551426458602981648192310733886367238723
| 2025-04-16T18:31:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.106866
|
[
[
7.58069921,
4.01969969,
48.15590495
],
[
-7.58069921,
-4.01969969,
-48.15590495
],
[
7.58770941,
-4.02489815,
-48.15866146
],
[
-7.58770941,
4.02489815,
48.15866146
],
[
7.58069921,
4.01969969,
-48.15590495
],
[
-7.58069921,
-4.01969969,
48.15590495
],
[
-7.58770941,
4.02489815,
-48.15866146
],
[
7.58770941,
-4.02489815,
48.15866146
],
[
42.7352529,
18.96763323,
-27.11889697
],
[
-42.7352529,
-18.96763323,
27.11889697
],
[
-42.72563286,
18.97017967,
-27.1383259
],
[
42.72563286,
-18.97017967,
27.1383259
],
[
-42.7352529,
-18.96763323,
-27.11889697
],
[
42.7352529,
18.96763323,
27.11889697
],
[
42.72563286,
-18.97017967,
-27.1383259
],
[
-42.72563286,
18.97017967,
27.1383259
],
[
-45.05142295,
16.39180805,
18.15292433
],
[
45.05142295,
-16.39180805,
-18.15292433
],
[
-45.05676836,
-16.39254276,
-18.16997444
],
[
45.05676836,
16.39254276,
18.16997444
],
[
-45.05142295,
16.39180805,
-18.15292433
],
[
45.05142295,
-16.39180805,
18.15292433
],
[
45.05676836,
16.39254276,
-18.16997444
],
[
-45.05676836,
-16.39254276,
18.16997444
]
] |
[] | null | null | null | null | null | null | 54.054011
| 51.412345
| null |
CO_7460590802072996222064257
|
7460590802072996222064257195148185135071739192089915605974326747608405628323847073866469329211522236753849064149173716413943541718417539697107677206931456
|
6726431474774300275772429372846555511342212801905687250489622571731089690917274430372821744388997509857647481138153546707874772220819387386807890550355140
|
[
[
7.40132597,
0,
0
],
[
0.00002604,
4.24159569,
0
],
[
0,
0,
11.19758757
]
] |
[
[
2.68264021,
2.51356581,
4.15422528
],
[
4.71871198,
1.72803023,
7.04336276
],
[
6.38317635,
1.72803173,
1.44452404
],
[
1.01817583,
2.51356443,
9.75306411
],
[
2.6826273,
0.39276802,
1.44456892
],
[
4.71872488,
3.84882813,
9.75301923
],
[
1.01816293,
0.39276635,
7.04331788
],
[
6.38318926,
3.84882975,
4.15427015
],
[
2.34257564,
1.49353802,
5.71404341
],
[
5.05877654,
2.74805797,
5.48354463
],
[
1.35814908,
1.49355511,
0.11528542
],
[
6.04320316,
2.74804093,
11.08230226
],
[
5.05876364,
0.62726012,
0.1152491
],
[
2.34258855,
3.61433592,
11.08233859
],
[
6.04319026,
0.62724303,
5.71407973
],
[
1.35816181,
3.61435301,
5.48350825
],
[
0.26892312,
2.57997898,
3.02474786
],
[
7.13242906,
1.66161707,
8.17284017
],
[
3.96959524,
1.66157741,
2.57408172
],
[
3.43175695,
2.58001864,
8.62350608
],
[
0.26891021,
0.45918107,
2.57404598
],
[
7.13244197,
3.78241497,
8.62354182
],
[
3.43174404,
0.45922073,
8.17287586
],
[
3.96960814,
3.78237531,
3.02471212
]
] |
[
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_4349"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169446456090452929623735
|
11694464560904529296237351267297882739551214988547332858567525606366406014672126888661730494775841058154150847425825401000785509389586522206309961779793783
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.046881
|
[
[
0.00808777,
-0.00808777,
0
],
[
-0.00808777,
0.00808777,
0
],
[
-0.0043726,
0.00391082,
-6.24826186
],
[
0.0043726,
-0.00391082,
6.24826186
],
[
0.00391082,
-0.0043726,
-6.24826186
],
[
-0.00391082,
0.0043726,
6.24826186
]
] |
[] | null | null | null | null | null | null | 6.248265
| 4.169322
| null |
CO_7097036944389769518145490
|
7097036944389769518145490878668623514025096023008399584755879850197554280831908569347090442097203537236473866919463073623067343810535257608385236047386494
|
7926294551587104472509330455187176141259506674910545919219425817295457808663869744330236392968360627623600267562313174903755488533912458072744811829136395
|
[
[
3.76478398,
0,
0
],
[
0.74549395,
3.69023538,
0
],
[
-2.25517326,
-1.84514575,
4.82914929
]
] |
[
[
0.55899069,
2.76781766,
1.20728745
],
[
1.69611398,
-0.92272802,
3.62186199
],
[
0.18641293,
0.92255345,
0.78662902
],
[
2.06869162,
0.92253609,
4.04252048
],
[
-0.18638823,
-0.92253323,
3.20120356
],
[
2.44149266,
2.76762268,
1.62794589
]
] |
[
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_6392"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169662096865050445057485
|
11696620968650504450574852549071666595536468516923540087061944704449781607072954070396954364538050089272546426553738577956079043533336005947577719064852964
| 2025-04-16T16:04:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,922.675592
|
[
[
2.49060265,
-66.71226556,
18.4660101
],
[
-2.49060265,
66.71226556,
-18.4660101
],
[
-19.68032827,
-29.17975728,
8.24521759
],
[
19.68032827,
29.17975728,
-8.24521759
],
[
2.49060265,
-66.71226556,
-18.4660101
],
[
-2.49060265,
66.71226556,
18.4660101
],
[
19.68032827,
29.17975728,
8.24521759
],
[
-19.68032827,
-29.17975728,
-8.24521759
],
[
49.53309741,
58.15121956,
-23.61738045
],
[
-49.53309741,
-58.15121956,
23.61738045
],
[
-3.8238305,
-21.51812433,
41.98841546
],
[
3.8238305,
21.51812433,
-41.98841546
],
[
-49.53309741,
-58.15121956,
-23.61738045
],
[
49.53309741,
58.15121956,
23.61738045
],
[
3.8238305,
21.51812433,
41.98841546
],
[
-3.8238305,
-21.51812433,
-41.98841546
],
[
16.9689493,
71.00841143,
67.3162239
],
[
-16.9689493,
-71.00841143,
-67.3162239
],
[
21.78780495,
53.56816827,
36.91207398
],
[
-21.78780495,
-53.56816827,
-36.91207398
],
[
16.9689493,
71.00841143,
-67.3162239
],
[
-16.9689493,
-71.00841143,
67.3162239
],
[
-21.78780495,
-53.56816827,
36.91207398
],
[
21.78780495,
53.56816827,
-36.91207398
]
] |
[] | null | null | null | null | null | null | 99.305658
| 66.76957
| null |
CO_1176059183556882346029394
|
11760591835568823460293941746126995173488051362767025932603559690217682497605491886001001575602421288843713628834453468496512734614148043144796233714882093
|
1651222151657732492828641392871771667017458864504122226763973661960788140449697947940970991828538781828009701726665517381152773092194147502650058877994102
|
[
[
6.25473551,
0,
0
],
[
2.56038702,
6.1448461,
0
],
[
0,
0,
11.43458232
]
] |
[
[
3.78432381,
3.64143022,
4.24214848
],
[
5.03079881,
2.50341605,
7.19243396
],
[
6.43741033,
2.50341814,
1.47509703
],
[
2.37771234,
3.64142838,
9.95948548
],
[
2.50413043,
0.56900715,
1.47514287
],
[
6.31099223,
5.57583931,
9.95943964
],
[
1.09751881,
0.56900489,
7.19238806
],
[
7.71760385,
5.57584157,
4.24219432
],
[
2.88121906,
2.16370484,
5.83497985
],
[
5.9339035,
3.98114145,
5.59960259
],
[
2.04930721,
2.16372966,
0.11772544
],
[
6.7658155,
3.98111672,
11.31685663
],
[
4.65371009,
0.90871825,
0.11768832
],
[
4.16141253,
5.23612802,
11.31689375
],
[
5.48562202,
0.90869347,
5.83501691
],
[
3.32950049,
5.23615288,
5.59956547
],
[
1.78462156,
3.73764391,
3.08876597
],
[
7.030501,
2.40720237,
8.34581647
],
[
4.35761983,
2.40714519,
2.62856162
],
[
4.45750273,
3.73770109,
8.80602064
],
[
0.50442814,
0.66522065,
2.62852506
],
[
8.31069449,
5.47962562,
8.80605713
],
[
3.17730932,
0.6652779,
8.3458529
],
[
5.63781324,
5.47956838,
3.08872948
]
] |
[
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_3200"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169689634396635082013451
|
11696896343966350820134516723041179520849084930778026632628069754912283968255839997312912190827078995380496850674163619876304079440776006263397719698332144
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,947.822991
|
[
[
7.24479833,
18.43858456,
-17.4791568
],
[
-7.24479833,
-18.43858456,
17.4791568
],
[
7.2870421,
-18.44072555,
17.50063557
],
[
-7.2870421,
18.44072555,
-17.50063557
],
[
7.24479833,
18.43858456,
17.4791568
],
[
-7.24479833,
-18.43858456,
-17.4791568
],
[
-7.2870421,
18.44072555,
17.50063557
],
[
7.2870421,
-18.44072555,
-17.50063557
],
[
32.56428825,
-2.59829715,
11.21470526
],
[
-32.56428825,
2.59829715,
-11.21470526
],
[
-32.55242245,
-2.61262585,
11.20758295
],
[
32.55242245,
2.61262585,
-11.20758295
],
[
-32.56428825,
2.59829715,
11.21470526
],
[
32.56428825,
-2.59829715,
-11.21470526
],
[
32.55242245,
2.61262585,
11.20758295
],
[
-32.55242245,
-2.61262585,
-11.20758295
],
[
-15.91560281,
3.88769317,
23.18581194
],
[
15.91560281,
-3.88769317,
-23.18581194
],
[
-15.89308865,
-3.87794007,
-23.18560187
],
[
15.89308865,
3.87794007,
23.18560187
],
[
-15.91560281,
3.88769317,
-23.18581194
],
[
15.91560281,
-3.88769317,
23.18581194
],
[
15.89308865,
3.87794007,
-23.18560187
],
[
-15.89308865,
-3.87794007,
23.18560187
]
] |
[] | null | null | null | null | null | null | 34.539161
| 29.783074
| null |
CO_6466782779971282451160424
|
646678277997128245116042490047536527829430943138364144781207859381944519413867896152953805665818772537573444881629370646994541243984253311341058354659921
|
7844200218120726765933826147817321288038784414940329115493381747431093477749948616890675325641179882348931170607351072427075428704104956340426128963379535
|
[
[
6.42828472,
0,
0
],
[
0.0000253,
4.56109251,
0
],
[
0,
0,
9.98716684
]
] |
[
[
2.32995912,
2.70289918,
3.70516766
],
[
4.09835101,
1.85819333,
6.28199928
],
[
5.54399067,
1.85819492,
1.28837588
],
[
0.88431946,
2.70289781,
8.69879112
],
[
2.32994647,
0.42235304,
1.28841592
],
[
4.09836365,
4.13873964,
8.69875108
],
[
0.88430681,
0.42235134,
6.28195919
],
[
5.54400332,
4.13874134,
3.7052077
],
[
2.03460166,
1.60603823,
5.09637481
],
[
4.39370847,
2.95505434,
4.89079214
],
[
1.17959623,
1.60605661,
0.10282348
],
[
5.24871401,
2.95503595,
9.88434313
],
[
4.39369587,
0.67450802,
0.10279106
],
[
2.03461426,
3.88658449,
9.88437556
],
[
5.24870136,
0.6744897,
5.09640718
],
[
1.17960872,
3.88660292,
4.89075971
],
[
0.23356997,
2.77431502,
2.69778294
],
[
6.19474016,
1.78677755,
7.28938401
],
[
3.44771952,
1.78673502,
2.2958323
],
[
2.98059061,
2.77435755,
7.69133448
],
[
0.23355732,
0.49376871,
2.29580037
],
[
6.19475281,
4.0673238,
7.69136636
],
[
2.98057802,
0.49381124,
7.28941583
],
[
3.44773211,
4.06728133,
2.69775106
]
] |
[
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_4441"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169719863543648610927199
|
11697198635436486109271997048638226909904843601931205140731421950424229457920722769054647661096298083828525138094610376016545539355917949985838170477420625
| 2025-04-16T17:59:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.36304
|
[
[
5.55395301,
-27.57160872,
22.36247649
],
[
-16.46744536,
-25.68956776,
-51.32773322
],
[
53.13606778,
-16.09223926,
-20.95144966
],
[
-16.35685448,
0.95045154,
90.92465616
],
[
8.82040697,
20.91913369,
-9.35265297
],
[
54.09578969,
23.02271343,
20.84163512
],
[
-31.44255247,
5.73723611,
-8.09553129
],
[
15.90477948,
-6.97621623,
37.35172318
],
[
-13.0328068,
-13.44726234,
-1.02643171
],
[
2.47127196,
2.65142739,
-40.48596735
],
[
-17.66346115,
-5.89507331,
-40.40716073
],
[
-17.11059708,
-19.19645513,
-41.6069336
],
[
-84.7424464,
1.28029354,
33.06618376
],
[
2.62996957,
-12.74937137,
-27.12369652
],
[
-28.02121374,
12.54538639,
38.55133522
],
[
-12.5055843,
51.8921273,
13.47722071
],
[
19.26117115,
15.34345675,
21.90215318
],
[
-27.18019198,
-13.96912556,
14.46569717
],
[
57.07961967,
-13.64033311,
31.23287241
],
[
-2.0312448,
-58.32285347,
34.40164348
],
[
2.43624818,
1.16761772,
-43.25505922
],
[
45.16511348,
78.04026243,
-74.94498795
]
] |
[] | null | null | null | null | null | null | 117.247265
| 52.193054
| null |
CO_2700820988251108232229620
|
2700820988251108232229620316076269686642505765263304506962401634978960525102084213701712430278027740326245864954385156010765966966707365717663635358746996
|
5583104731456641625738485374579553616757451587299662682128534588468448450452483720665700039990945038706574388724826608446064547254606190195253914750935104
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.68328902,
3.471623,
3.50287902
],
[
3.84977799,
2.33868399,
6.13537698
],
[
4.21100099,
2.37476102,
1.234893
],
[
1.32425702,
2.687187,
7.66085603
],
[
1.685145,
0.79593301,
1.54280299
],
[
3.10858899,
5.34997401,
7.99473999
],
[
0.643039,
5.370997,
6.24139102
],
[
4.35961598,
5.21036699,
3.36959202
],
[
3.19785897,
3.361675,
4.718943
],
[
0.873018,
2.08886301,
0.20402699
],
[
0.21932201,
3.42103302,
6.42254602
],
[
3.335707,
0.63416702,
0.46356599
],
[
1.42886203,
4.735734,
7.96453402
],
[
4.21387601,
0.772268,
4.97582198
],
[
0.91099599,
4.89834202,
4.37584399
],
[
0.02239198,
3.442861,
2.40848897
],
[
4.620657,
0.91358298,
7.30218498
],
[
2.64453198,
2.3196,
2.19165801
],
[
3.05688499,
3.41339202,
7.45709998
],
[
5.07954501,
1.072113,
2.25158501
],
[
2.14706001,
1.17928002,
6.88855702
],
[
2.54591901,
4.795643,
2.74074699
]
] |
[
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_2033"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169871746212495810437593
|
11698717462124958104375931974327600877104269223613969941014929329124114438362633512579717081696851394660257327046621086942201014909810809997350490311325924
| 2025-04-16T20:22:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.338376
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-70.38741712,
-70.62544627
],
[
0,
70.38741712,
70.62544627
],
[
0,
70.37475376,
-70.59212974
],
[
0,
-70.37475376,
70.59212974
]
] |
[] | null | null | null | null | null | null | 99.711294
| 66.463351
| null |
CO_1162503714211285369206489
|
11625037142112853692064897090507856791329149700482026137691197898176957143698272225896742889790087403205615096991956230126414027013551689665424903147931060
|
1830353286566555825173729138393870080152057771309649964850608543551044521189988296650683469649025459869924463201526060012754184075963692923436757709398506
|
[
[
3.39329212,
0,
0
],
[
0,
3.19006778,
0
],
[
0,
-0.00006283,
4.53698523
]
] |
[
[
1.69664591,
1.59500257,
2.26849271
],
[
0,
0,
0
],
[
1.69664591,
0.62168502,
0.88419165
],
[
1.69664591,
2.56832013,
3.65279382
],
[
0,
0.97329247,
3.15268524
],
[
0,
2.21671268,
1.38430018
]
] |
[
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_1542"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1168751906743487559626861
|
11687519067434875596268618449271312503721330559511959730704916545575910276918141628536533416834890203210675953675699465564676340268884961667858176962487166
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.347496
|
[
[
-47.18586366,
-54.76360337,
41.64176118
],
[
-3.62842989,
-7.27399397,
-33.90390342
],
[
40.3260523,
-21.14859915,
-64.95440267
],
[
-16.99016929,
-4.73228997,
45.4261534
],
[
-32.02228234,
55.54861267,
-20.32716713
],
[
15.01010258,
30.75284723,
59.08024132
],
[
-40.76794752,
31.06354711,
-71.37350088
],
[
45.74633345,
26.18037436,
43.95988337
],
[
16.68494733,
34.90921338,
-47.38927503
],
[
23.73846594,
-8.84927389,
66.60860106
],
[
-21.7754986,
5.7338287,
55.42007615
],
[
27.76995469,
15.44349751,
1.6948122
],
[
-27.85847224,
-12.45296482,
-22.78028338
],
[
-26.09785964,
-12.28362565,
-6.96420349
],
[
14.28797634,
-6.32741162,
29.10621878
],
[
-13.01004775,
0.25468742,
4.05869034
],
[
-24.59516664,
-37.77699523,
-45.0703131
],
[
11.41408662,
-0.09568176,
17.17175195
],
[
3.59237099,
-42.9109307,
-48.66610537
],
[
-26.03280756,
22.54708888,
-19.35748259
],
[
10.57598927,
7.68187305,
-3.16131298
],
[
33.61643826,
-7.08786373,
8.37688151
],
[
37.20183388,
-14.41232911,
11.40287852
]
] |
[] | null | null | null | null | null | null | 87.870053
| 50.262828
| null |
CO_1042837248683661499944580
|
10428372486836614999445809470885904418348397249629995639800983549983828924474356776739797017083223998686919299550448128781189936637715379590930360176280037
|
3834423499710537256233133588497211968548421608554933676625299098716437892840063242145505251925767480073700094749350100001410447687857232858357843975686993
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.98062599,
3.250239,
3.45857101
],
[
3.46040101,
2.267886,
5.87454302
],
[
4.20475702,
2.24483599,
1.54508999
],
[
0.74356701,
3.54988202,
7.80396598
],
[
2.02231801,
0.02634001,
1.42756401
],
[
3.12297002,
5.19025699,
7.91473299
],
[
0.83810098,
0.48731398,
5.91521802
],
[
4.54252599,
4.84806299,
3.18571298
],
[
1.76809798,
1.898995,
4.97305799
],
[
3.58063198,
3.58480597,
4.27921998
],
[
4.84723001,
2.86628498,
9.12686698
],
[
3.29728598,
0.747215,
0.27223799
],
[
1.70162501,
4.60108998,
9.177901
],
[
4.44270501,
0.92927399,
4.862199
],
[
1.02032899,
4.74460698,
4.28472798
],
[
0.36273698,
3.36450599,
2.35976598
],
[
5.16511599,
2.24490102,
6.83114198
],
[
2.56714298,
1.70625902,
2.34999499
],
[
2.57530999,
3.60351498,
7.19457102
],
[
0.23076002,
0.582616,
2.04511799
],
[
4.867259,
4.96684698,
7.16253298
],
[
2.27818903,
1.01181098,
7.04260703
],
[
3.01683199,
4.15413598,
2.02653698
]
] |
[
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_2510"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1168866913987056421203542
|
11688669139870564212035423829016752441244455501381166797330906395156166410879724806741073902664606958284263999935170291541564819072809348908714469691731258
| 2025-04-16T16:57:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.667008
|
[
[
-17.39208744,
38.16490688,
-26.28102357
],
[
5.11480749,
18.24656333,
6.46582696
],
[
54.22900657,
-81.91364105,
-80.50799418
],
[
-13.26059332,
22.87725959,
42.10540102
],
[
31.26493667,
-0.22745072,
-26.14795336
],
[
34.63543283,
-23.46561601,
14.39435572
],
[
-12.33820407,
-4.57544626,
-2.76112982
],
[
-44.14299151,
31.04317395,
10.36916368
],
[
-12.37038724,
-9.61253858,
-14.85918497
],
[
-6.01972676,
-47.32555222,
-36.01193984
],
[
-20.09940865,
-48.78667304,
-24.83572862
],
[
20.19427189,
39.92938131,
-20.14460486
],
[
-12.32086715,
1.92913325,
-25.78139449
],
[
8.67491122,
104.39256459,
76.73308214
],
[
1.734866,
7.16209476,
48.21109889
],
[
-33.19830266,
-22.17535985,
17.46965568
],
[
-19.50230676,
2.95378779,
6.92863413
],
[
22.34615429,
-3.92604,
-12.30596483
],
[
-53.44622234,
-5.19197001,
14.01486763
],
[
20.68870251,
-9.87211642,
-0.3344946
],
[
22.99456706,
5.80603085,
27.99347337
],
[
22.21344082,
-15.43249921,
5.28586072
]
] |
[] | null | null | null | null | null | null | 129.850019
| 46.755945
| null |
CO_5701340228688189445896772
|
5701340228688189445896772441682123507009030876039974526435013781022155012222258034294917040970695778794819113813242401489531872710215953494578470463420567
|
8474378351714807346613621184709671820220670416731354111187964368482414924199919789826592798066937407046849723950371343525072606592761605771839842627288376
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.55798098,
6.694705,
2.432954
],
[
4.26734202,
2.41958201,
2.178145
],
[
1.62849298,
7.24967599,
2.47449399
],
[
1.442045,
2.39842,
2.08207102
],
[
2.89945301,
4.62138203,
4.60077099
],
[
3.01099998,
0.16491301,
4.60543601
],
[
5.846215,
4.52142499,
4.56276099
],
[
5.909384,
8.98216802,
0.20565998
],
[
4.46977798,
5.53796301,
0.95901999
],
[
4.65851799,
1.12938898,
0.962827
],
[
1.52135798,
1.132274,
0.82097199
],
[
4.43227202,
8.17914101,
3.959435
],
[
4.39540402,
3.55631301,
3.91920202
],
[
1.279081,
8.45640301,
3.55120999
],
[
1.45670601,
3.74229198,
3.61795401
],
[
3.00658399,
6.09189702,
3.24900501
],
[
3.08080602,
1.34510898,
3.13020001
],
[
0.08200999,
6.06759101,
3.418916
],
[
3.24592197,
7.97484298,
1.50211402
],
[
2.74781902,
3.61894098,
1.50633601
],
[
0.13254303,
7.52230202,
1.25632802
],
[
5.85683897,
3.456906,
1.48418603
]
] |
[
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_627"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1168837190620418659491270
|
11688371906204186594912706550233176677198600137483849550176063304449490483427364561007675869086573439846020239660813665559036348326532822280207158054507966
| 2025-04-16T19:01:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.675614
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-29.26129946,
12.43338922,
12.11511914
],
[
29.26129946,
-12.43338922,
-12.11511914
],
[
29.26146736,
-12.43133912,
12.11259338
],
[
-29.26146736,
12.43133912,
-12.11259338
]
] |
[] | null | null | null | null | null | null | 34.023359
| 22.681738
| null |
CO_7055927347669116918973283
|
705592734766911691897328379305890632407582207025436063751610815398979116629376068247031065589922803437516782815524684746417792527534722658149358670740648
|
7083600514402928095747420071508110811637215876350810285899388560385938211257298039996639505063481114706739364925735310399089274883400605586596695327156506
|
[
[
2.93051797,
0,
0
],
[
0.68490025,
4.54031476,
0
],
[
-0.0000043,
-0.0000596,
4.60472385
]
] |
[
[
1.80770669,
2.27012749,
2.30236187
],
[
0,
0,
0
],
[
1.59873498,
0.8848288,
0.89739282
],
[
2.0166784,
3.65542618,
3.70733087
],
[
0.20896984,
1.38527454,
3.19975568
],
[
0.47592569,
3.15498054,
1.40496802
]
] |
[
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_1436"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169188425051680277345701
|
11691884250516802773457012466324403488080715420185020563407036025040032118818171923701192598581242389649026646020389799863858867273355020931568705251831249
| 2025-04-16T22:03:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.337548
|
[
[
0.02229728,
-0.20818969,
122.1038805
],
[
-0.02229728,
0.20818969,
-122.1038805
],
[
0.04525226,
0.11171036,
25.69833418
],
[
-0.04525226,
-0.11171036,
-25.69833418
],
[
0.04342611,
-0.00125934,
70.86769428
],
[
-0.04342611,
0.00125934,
-70.86769428
]
] |
[] | null | null | null | null | null | null | 122.10406
| 72.890128
| null |
CO_6534941001334774798848921
|
6534941001334774798848921850718476795758069217009789242115870303465053031837397207533196612010013562688724800904596959020870036125590483582960097224721262
|
8817232800394909231256931046094802379461903517470621844493205892148524801788167213694374081278805650330907086729618317319621134225663628822030365904530897
|
[
[
3.63390792,
0,
0
],
[
-0.00000734,
3.28782182,
0
],
[
-1.8169796,
-1.64394391,
4.42790319
]
] |
[
[
-0.00015885,
2.4659899,
1.10697558
],
[
1.81707954,
-0.8221119,
3.32092708
],
[
0.00003692,
0.82194926,
0.72126917
],
[
1.81688363,
0.82192865,
3.70663358
],
[
-0.00001863,
-0.82193777,
2.93522067
],
[
1.81693918,
2.46581563,
1.49268208
]
] |
[
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_7035"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169133798347046951737607
|
11691337983470469517376070268474167816785507181326306261126209005538232331379947917436337167459301060414984677130481297478267316062263752044332515674263024
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.513011
|
[
[
-18.95031726,
17.82075956,
16.97731708
],
[
-3.56595282,
-5.65234257,
-18.03642858
],
[
16.50935335,
8.35860009,
-2.32907151
],
[
9.66949555,
-23.47243737,
13.4229291
],
[
13.06057521,
-1.65481418,
-14.30036704
],
[
-6.5289269,
-7.62150187,
-4.43761161
],
[
-13.92835093,
-17.79991047,
-15.31957849
],
[
-3.47900237,
19.96593245,
-79.80002848
],
[
16.06658355,
-15.54924694,
18.80153329
],
[
7.91789427,
8.07494098,
81.56874299
],
[
-4.3534038,
-12.58458684,
-15.78127326
],
[
2.45586596,
-17.8970407,
-11.4236087
],
[
4.45457764,
12.14191501,
23.68127087
],
[
-4.78959714,
24.7073668,
27.26902437
],
[
4.92695587,
8.87473341,
-25.1596516
],
[
16.41963251,
1.74842489,
-30.22186765
],
[
-6.86926324,
-20.69712606,
-7.40355908
],
[
-20.20798453,
8.74377617,
-30.72668076
],
[
25.54902531,
19.93412723,
2.87052449
],
[
7.29667602,
5.26047113,
16.85118006
],
[
-24.49774987,
0.57367126,
32.21722117
],
[
-17.15610132,
-13.27571931,
21.27998334
]
] |
[] | null | null | null | null | null | null | 82.348999
| 31.831272
| null |
CO_8087402691870713705777850
|
8087402691870713705777850657903277965617009040079125533840492556773790327069399894401226359439123391197189078062568509139149667477683866916692359872398470
|
2183526946546480414903976149180731291665713417685510880337099798505686761564929586628388766135247908595806175379879905601130363435658118940554451003633105
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.80492,
6.549805,
1.127875
],
[
3.78035999,
2.85165502,
1.22450102
],
[
-0.00072,
6.70133998,
1.17570897
],
[
-0.04096901,
2.92816897,
1.209216
],
[
5.71162522,
2.8747952,
3.66519879
],
[
5.76520421,
-0.94053678,
3.66493981
],
[
1.93277122,
2.85207821,
3.6306658
],
[
1.89480122,
-0.99192476,
3.75743381
],
[
3.651999,
4.74891898,
0.70899602
],
[
3.73067299,
0.899443,
0.68068202
],
[
0.03520902,
4.783173,
0.81292902
],
[
-0.04640001,
0.97499898,
0.867422
],
[
5.73960621,
4.7405112,
3.94893183
],
[
5.73441424,
0.89443322,
3.9021468
],
[
1.86395622,
4.71649121,
4.05905981
],
[
1.8243092,
0.93030022,
4.1327088
],
[
3.84011923,
3.00928021,
3.26591979
],
[
0.04919322,
2.81102622,
3.2583978
],
[
5.60380001,
6.44705603,
1.76111702
],
[
5.69830202,
2.848254,
1.53627802
],
[
1.94736699,
6.656162,
1.65929898
],
[
1.93996401,
2.924445,
1.560159
]
] |
[
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_5767"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1169130598911453240000538
|
11691305989114532400005381945744536689379331482435137232562287085853948429874106983230853568072630751292396094232000131995343350564116317709924492186031195
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.268865
|
[
[
30.02439625,
10.0640816,
-61.41709991
],
[
15.85796011,
-5.9526741,
13.07384729
],
[
-7.1000792,
-0.11431313,
80.27582092
],
[
-17.91531505,
-8.25053496,
27.49230522
],
[
1.24880996,
8.20730451,
-13.88173456
],
[
-13.38441437,
-30.43759952,
13.55420825
],
[
-3.35573398,
40.1657805,
27.20043235
],
[
5.63705549,
-6.55275618,
8.05019494
],
[
-11.84883178,
24.57160294,
1.95849679
],
[
-5.55220413,
-24.42991325,
43.49281544
],
[
18.24675218,
9.81675432,
14.5481561
],
[
-6.1570229,
-27.57117497,
1.39983288
],
[
-4.11994317,
5.38434797,
-93.58663394
],
[
7.23301661,
-14.22331637,
9.80464389
],
[
-22.15220894,
28.11588814,
4.31989842
],
[
-11.57945185,
27.58347452,
-34.93260211
],
[
-2.47349676,
-23.18801579,
-1.50451182
],
[
5.35452266,
-6.44104582,
6.45536037
],
[
3.94898083,
-9.91697684,
13.65028186
],
[
25.83643469,
-10.44139386,
-27.84827151
],
[
-16.5586846,
17.11136662,
-25.82747942
],
[
8.80945085,
-3.50088686,
-6.27798241
]
] |
[] | null | null | null | null | null | null | 93.831888
| 35.470778
| null |
CO_1223491270066925213948466
|
12234912700669252139484664666823077296019803047412670060825527556363194239803516968653690929605673102599391358493780430664895718245912980580509780916982489
|
2290812593736435365618737562649754022173531876101380970239214318317947683283304179605395622986661636463802997441968494093024382623570081788025846778411341
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83654898,
6.406521,
1.34527001
],
[
3.74025798,
2.75640201,
1.22790099
],
[
0.11103102,
6.81505001,
0.92282898
],
[
0.00881699,
3.00229999,
1.13772098
],
[
5.60443323,
2.9398132,
3.59256583
],
[
6.12552825,
-0.65313575,
3.53878782
],
[
1.85240121,
2.59826321,
3.5724608
],
[
1.46046825,
-1.17925679,
3.84356079
],
[
4.012823,
4.55429399,
0.76638598
],
[
3.63722902,
0.83923099,
0.85176301
],
[
-0.16785502,
4.87328701,
0.69603298
],
[
0.35658699,
1.18962099,
0.74662899
],
[
5.58616222,
5.03153122,
4.07222881
],
[
5.53130125,
1.08907922,
3.93466082
],
[
1.88929624,
4.5319562,
4.25573282
],
[
1.94395321,
0.69916623,
4.11347183
],
[
3.7223212,
3.03562424,
3.22431879
],
[
-0.0387108,
2.91619925,
3.18748281
],
[
5.82943701,
6.88029302,
1.63331299
],
[
5.623041,
2.840155,
1.70323202
],
[
2.16207801,
6.25896003,
2.13609297
],
[
1.84948999,
3.06224201,
1.65380199
]
] |
[
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_5824"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167670174755980524812801
|
11676701747559805248128016476374779663161716913163056764035156566938531039880917246864723238163798843452017729984201325442759957940923765653924904735340119
| 2025-04-16T15:42:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.854912
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-15.42987549,
34.40928335
],
[
0,
15.42987549,
-34.40928335
],
[
0,
15.4240966,
34.43137791
],
[
0,
-15.4240966,
-34.43137791
]
] |
[] | null | null | null | null | null | null | 37.728272
| 25.146249
| null |
CO_1974477850162297624102189
|
1974477850162297624102189998188126321425582689308985808570148928525599948571393852398217410685431750671870115021563521224970058356165266809860823830736269
|
1511841728002226904997483275763550658776128640020619584229753745294205572142896054320923696413890630452254915721522718075016110547267916715791206146844644
|
[
[
4.08530102,
0,
0
],
[
0,
3.08198934,
0
],
[
0,
-0.00008148,
5.4034433
]
] |
[
[
2.04265046,
1.54095377,
2.70172171
],
[
0,
0,
0
],
[
2.04265046,
0.60061839,
1.05305154
],
[
2.04265046,
2.48128915,
4.35039187
],
[
0,
0.94030298,
3.75477436
],
[
0,
2.14160455,
1.64866905
]
] |
[
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_1572"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167795799189818831352321
|
11677957991898188313523218607879745941643584960683416666161335269559872923663429834944660781735447464195095062339508874346017657922631754228113405468666831
| 2025-04-16T16:07:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.815627
|
[
[
-1.21733346,
48.53819825,
23.44454325
],
[
6.21994787,
-71.4287019,
8.42085348
],
[
3.39741121,
20.72220789,
42.86357935
],
[
8.38757912,
-8.81279485,
10.09515945
],
[
-41.88654202,
6.86244897,
-7.49926887
],
[
-36.665621,
20.17110004,
-11.86550392
],
[
58.46012866,
-26.62187774,
-20.00707089
],
[
41.35250496,
27.54204219,
26.98985677
],
[
-0.30073017,
72.21609709,
22.4710736
],
[
14.02601995,
6.76144982,
8.24531555
],
[
7.40342629,
-33.79269675,
-7.37900189
],
[
-0.6964357,
66.21025086,
13.87242228
],
[
0.67949062,
-38.75844054,
-34.45894331
],
[
16.11576078,
-10.51060847,
-12.90431219
],
[
-4.34515521,
-50.61537396,
-12.45326578
],
[
-8.65006043,
-31.8614576,
9.7205969
],
[
31.22095056,
2.42715305,
-3.81351793
],
[
17.15532471,
0.40122563,
-12.77435524
],
[
-27.43858749,
-4.22869429,
14.98068326
],
[
-9.7985499,
14.27421472,
6.84061346
],
[
-30.552843,
7.82631245,
-28.90098153
],
[
14.42839281,
-12.28642406,
0.77105857
],
[
0.14471206,
-8.78193415,
-43.76414017
],
[
-57.43980481,
3.74629709,
7.10461289
]
] |
[] | null | null | null | null | null | null | 75.632032
| 42.732651
| null |
CO_1097629810138374579980979
|
10976298101383745799809791903662263200613726747646027461342340632601675297379845710894630488905606802224360622817616840354801341572221301344095518883155392
|
6192487160068846695686017416089922727110004728576792770527336795177226492962980742951532987476393228522070480210012408751168442303876533117629114756208469
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.7903,
6.53480399,
1.29913899
],
[
3.77728197,
2.96340398,
1.166486
],
[
0.00373398,
6.54811697,
1.197555
],
[
0.002851,
2.88187999,
1.09033803
],
[
5.72565821,
2.82760323,
3.55250282
],
[
5.79532625,
-1.10068879,
3.7158238
],
[
1.79289724,
3.00289023,
3.60297781
],
[
1.82965923,
-0.90742278,
3.70944283
],
[
3.663544,
4.71532898,
0.67404899
],
[
3.71541602,
1.01173801,
0.80822802
],
[
0.09509601,
4.749322,
0.74928398
],
[
0.01367801,
0.77969701,
0.80789099
],
[
5.7072902,
4.72076321,
4.15198482
],
[
5.61403023,
0.97078122,
4.05554581
],
[
1.99535622,
4.87187025,
4.20992682
],
[
1.9351132,
1.10815622,
3.94361281
],
[
3.77315423,
2.98223322,
3.19487383
],
[
3.82432821,
-0.99852879,
3.28860679
],
[
0.03098423,
3.00308825,
3.08230783
],
[
0.0291112,
-1.14533875,
3.28389483
],
[
5.795144,
6.413802,
1.77408001
],
[
5.712391,
2.99796502,
1.59749198
],
[
1.92465798,
6.64481099,
1.79041598
],
[
1.96904098,
2.87427598,
1.53338898
]
] |
[
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_5349"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1168147823651997156373832
|
11681478236519971563738321115676274660131316487386059814488886620248271878655562861002020963230472634853928009267332908759426245236965340898964378124239711
| 2025-04-16T15:41:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.508062
|
[
[
77.26743376,
-8.97198255,
-9.0320389
],
[
-22.50086408,
19.76943359,
-8.57641009
],
[
-50.58393937,
-4.62877241,
6.44728648
],
[
5.23266055,
12.14588896,
-17.08046374
],
[
33.06379106,
-15.0275097,
-12.00552147
],
[
51.45991498,
15.16631689,
10.4282826
],
[
-6.63902798,
-12.72927794,
-11.18241024
],
[
-36.37883449,
19.54483026,
64.59579878
],
[
-39.40411775,
46.27845346,
-45.80089799
],
[
-50.15733804,
-46.45473998,
1.6855421
],
[
20.65553292,
-0.71154781,
31.60419572
],
[
4.47704989,
28.34601837,
37.71358046
],
[
13.8426669,
3.57821046,
-13.57690445
],
[
-10.78403909,
3.66924669,
-16.99808916
],
[
-38.22539017,
-59.3256238,
34.15679978
],
[
-9.76858472,
-15.71192558,
6.3291956
],
[
-40.52649708,
15.67534178,
-17.78505034
],
[
-30.30953865,
21.70580806,
-25.77910683
],
[
3.77700405,
11.40118543,
11.10400934
],
[
28.13831141,
-10.6931849,
-20.22536335
],
[
9.41610258,
-37.17163768,
3.67177926
],
[
81.46828263,
-9.98701705,
9.89868154
],
[
9.38843921,
6.24380545,
-32.7027806
],
[
-2.90901826,
17.88868,
13.10987135
]
] |
[] | null | null | null | null | null | null | 82.672882
| 44.203122
| null |
CO_4081383360745298340423490
|
4081383360745298340423490754230948457581434867600459823901894291700661866146618442331398347350555842639384467520946736157194619775249940473796204059606785
|
9171464720203304386068308191047182629219516329896629029207328637293458402573629680795536185732380274397633554367549978608429932792605320779988426130063090
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.804696,
6.85895802,
1.079111
],
[
3.78989502,
2.83742899,
1.18073399
],
[
-0.02395199,
6.62377302,
1.23975001
],
[
-0.15499501,
2.68735898,
1.348441
],
[
5.54788625,
2.82806123,
3.79546779
],
[
5.65543025,
-0.9638708,
3.61029882
],
[
1.96031421,
2.82680121,
3.68252379
],
[
2.05717222,
-0.93701775,
3.41394184
],
[
4.079038,
4.74181203,
0.94099299
],
[
4.20012201,
1.087306,
0.59884698
],
[
-0.31961703,
4.75051397,
0.82514302
],
[
-0.08567099,
0.84483698,
0.707766
],
[
5.50076121,
4.7128492,
4.09615381
],
[
5.8800662,
0.89833622,
4.27468382
],
[
2.26366623,
4.91375521,
3.87432483
],
[
1.82843022,
1.02549021,
4.01739679
],
[
3.83810021,
2.49335424,
3.35745079
],
[
3.87143822,
-0.87822076,
3.13757182
],
[
-0.01268978,
2.85367823,
3.23665179
],
[
-0.05345378,
-1.01430076,
3.22976783
],
[
5.66145001,
-0.58146203,
1.64698698
],
[
5.53311802,
2.85564798,
1.726228
],
[
1.92079102,
6.70816801,
1.548771
],
[
1.93590898,
2.64957001,
1.67896897
]
] |
[
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_5115"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167858289251703094190685
|
11678582892517030941906852728647721782054356573137726291079414263154432990109065446720943319343688938038694203119990800871767973989853964263009311205556507
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.610929
|
[
[
25.60352672,
-12.34514433,
-20.34730955
],
[
3.00242624,
-10.73065715,
-2.00458879
],
[
-3.60595083,
-33.33569648,
19.88949049
],
[
-4.5260663,
-13.24336143,
19.00094268
],
[
4.8817036,
38.26142811,
-7.68355934
],
[
-30.05236058,
9.52518948,
42.70678462
],
[
52.78227759,
42.31664138,
-26.83204053
],
[
-23.87449566,
20.68190891,
26.49971467
],
[
4.11876083,
19.45836962,
20.79194033
],
[
-28.39073212,
10.07659829,
-47.8835168
],
[
28.66748579,
-10.48457506,
-1.87195233
],
[
-0.26408351,
-41.7247657,
-80.11291152
],
[
6.36159565,
12.28579439,
-14.13251089
],
[
-31.80095336,
-2.68106385,
-21.53680467
],
[
-23.20333064,
20.23928606,
32.96029446
],
[
-18.30876775,
34.65141244,
27.93090514
],
[
36.15612045,
-14.23802277,
6.63310923
],
[
13.45879234,
-16.07316707,
-20.51755813
],
[
-23.53966527,
-46.30381529,
5.12607845
],
[
-2.32073884,
-5.60501925,
25.01089566
],
[
-14.88644261,
40.03057637,
-11.76570834
],
[
29.74089796,
-40.76190986,
28.13830434
]
] |
[] | null | null | null | null | null | null | 90.327761
| 41.90028
| null |
CO_5083854416484380373160071
|
5083854416484380373160071841120803924728508252999283991521989368226269467668084030767158338812984383073939388754358819019998345681994340076805638369288897
|
2307162687549419954616528321178595555265806276958814687359580218916418835603853517023563785727427272917595804944308999461497846918939146904253855437714102
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.42126399,
3.20787799,
3.60556502
],
[
4.08406201,
3.013729,
5.91843801
],
[
4.12564301,
2.14651703,
1.41960598
],
[
1.286848,
3.01708398,
8.09631397
],
[
1.55025698,
0.44755399,
1.38395102
],
[
3.356303,
5.27934599,
8.019581
],
[
1.56067701,
0.21022101,
5.75563801
],
[
4.06638098,
4.77097398,
3.42711502
],
[
3.185746,
3.03086497,
4.32374898
],
[
0.71197597,
1.80938799,
0.24661702
],
[
4.766209,
4.00570297,
7.581388
],
[
3.23694501,
0.858982,
0.49509898
],
[
2.078632,
4.20299899,
0.00020802
],
[
3.31007302,
0.22780001,
4.99625098
],
[
0.55609999,
4.55662301,
4.61231801
],
[
5.16935099,
3.36307499,
2.296678
],
[
0.370361,
1.99613099,
5.41438297
],
[
2.28972599,
2.01643002,
2.35655197
],
[
2.36787102,
4.24970301,
6.74684399
],
[
4.95977199,
0.59515099,
2.276365
],
[
2.49152498,
1.28356001,
7.28419099
],
[
2.22294901,
4.84383999,
2.640467
]
] |
[
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_2396"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1168052429403415443664788
|
11680524294034154436647880540598440574358646952496110462616384737385586640018015426651190923657179849859807504232883337335305982377027488396273435630604957
| 2025-04-16T15:42:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,891.682437
|
[
[
-1.00443512,
6.91198294,
51.48224029
],
[
1.00443512,
-6.91198294,
-51.48224029
],
[
-1.04051524,
-6.9255138,
-51.54529832
],
[
1.04051524,
6.9255138,
51.54529832
],
[
-1.00155969,
6.83533799,
-51.52868903
],
[
1.00155969,
-6.83533799,
51.52868903
],
[
1.04780544,
6.825774,
-51.48771141
],
[
-1.04780544,
-6.825774,
51.48771141
],
[
77.75518996,
5.97217976,
-27.78720752
],
[
-77.75518996,
-5.97217976,
27.78720752
],
[
-77.72435728,
5.96513446,
-27.74264099
],
[
77.72435728,
-5.96513446,
27.74264099
],
[
-77.75485417,
-5.94453027,
-27.75256172
],
[
77.75485417,
5.94453027,
27.75256172
],
[
77.71556991,
-5.94506906,
-27.78553538
],
[
-77.71556991,
5.94506906,
27.78553538
],
[
-25.13579402,
10.83875057,
56.08577686
],
[
25.13579402,
-10.83875057,
-56.08577686
],
[
-25.15835715,
-10.83733014,
-55.9531823
],
[
25.15835715,
10.83733014,
55.9531823
],
[
-25.11982855,
10.8719901,
-55.92949289
],
[
25.11982855,
-10.8719901,
55.92949289
],
[
25.15930874,
10.86707164,
-56.10056026
],
[
-25.15930874,
-10.86707164,
56.10056026
]
] |
[] | null | null | null | null | null | null | 82.786867
| 65.697795
| null |
CO_8077970148726339681395434
|
8077970148726339681395434477767386976524711445504310434627112528290145535742642451832557073113014053091066489187557861201726737162368419412762539094540093
|
4283551261223713745758409008926062767460442851677746154374462646046782122775908172040869538795526739662958860401146685047473020534564375319551039642004923
|
[
[
8.53999163,
0,
0
],
[
0.00002655,
3.02971121,
0
],
[
0,
0,
13.58640639
]
] |
[
[
3.09535175,
1.79540395,
5.04045998
],
[
5.44466608,
1.23430696,
8.54594681
],
[
7.3652019,
1.23430794,
1.75268913
],
[
1.174816,
1.7954031,
11.83371778
],
[
3.09533882,
0.28054841,
1.75274362
],
[
5.44467907,
2.74916263,
11.8336633
],
[
1.17480301,
0.28054737,
8.54589233
],
[
7.36521488,
2.74916366,
5.04051447
],
[
2.70297049,
1.06681273,
6.93303935
],
[
5.8370474,
1.96289825,
6.65336745
],
[
1.56709369,
1.06682503,
0.13987969
],
[
6.97292426,
1.96288595,
13.4465267
],
[
5.83703442,
0.44804259,
0.13983557
],
[
2.70298347,
2.58166833,
13.44657082
],
[
6.97291127,
0.44803034,
6.93308341
],
[
1.5671065,
2.58168063,
6.65332339
],
[
0.31029359,
1.8428421,
3.67002738
],
[
8.2297243,
1.18686882,
9.91637936
],
[
4.5803007,
1.18684074,
3.12321918
],
[
3.95971719,
1.84287024,
10.46318739
],
[
0.3102806,
0.32798649,
3.12317581
],
[
8.22973729,
2.70172448,
10.46323075
],
[
3.95970427,
0.32801458,
9.91642267
],
[
4.58031362,
2.70169634,
3.66998402
]
] |
[
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_4187"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167957625891739029807147
|
11679576258917390298071475612224839637782402028306762443624502447863979178701787846629201643868990073129504451064170830070119924837186908739449779226855169
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.547691
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-27.61787542,
16.10891141,
16.30033099
],
[
27.61787542,
-16.10891141,
-16.30033099
],
[
27.61542667,
-16.10937318,
16.30196803
],
[
-27.61542667,
16.10937318,
-16.30196803
]
] |
[] | null | null | null | null | null | null | 35.887949
| 23.924988
| null |
CO_2299426299242846236229738
|
2299426299242846236229738069293502677968331501529652449099049084551087049007515271700149874718332743919878795923627180993857002582472014951074713652809494
|
12163283222796856673738194133783349751928813033892831384385256424431081137022432432174284726743197467484301630100919504126234676541550438638508480066985940
|
[
[
2.86655071,
0,
0
],
[
0.44802516,
4.46905396,
0
],
[
-0.00000298,
-0.00005828,
4.497094
]
] |
[
[
1.65728649,
2.23449784,
2.248547
],
[
0,
0,
0
],
[
1.52058828,
0.87094147,
0.87641738
],
[
1.79398476,
3.5980542,
3.62067658
],
[
0.13669699,
1.36353274,
3.12496529
],
[
0.31132538,
3.10546283,
1.37212866
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1409"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167940693313901354792509
|
1167940693313901354792509082197539785628184936904741497020611106804363815451285326759269994441334498431230831545930783562181344191896339727909013430502447
| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,037.585028
|
[
[
-23.27586857,
21.69213733,
0.55069505
],
[
10.86735845,
11.21437654,
29.71352113
],
[
8.24325156,
-13.58311001,
-17.71659819
],
[
27.7889496,
-8.94482287,
-13.3927329
],
[
-1.29805033,
28.34880291,
-14.11243841
],
[
2.81393106,
5.9033219,
7.26696282
],
[
-12.90324877,
-41.14531556,
-11.9925713
],
[
-34.93395234,
-5.88413107,
18.79328443
],
[
30.64241717,
0.87248438,
-7.47485862
],
[
46.41473489,
4.54783187,
13.02400528
],
[
9.70871722,
12.63930513,
11.45233576
],
[
-19.06719778,
10.20088085,
49.88541874
],
[
-13.68515162,
2.27804717,
5.4526393
],
[
-55.95818485,
-4.54615973,
57.6219611
],
[
-12.28565453,
2.92513774,
25.46381721
],
[
26.10873195,
13.29667344,
7.87838606
],
[
0.81589804,
8.97472519,
-7.51532549
],
[
14.32565867,
-30.19181131,
-22.31807785
],
[
9.45323197,
-4.0643435,
-14.85293723
],
[
-20.65327301,
2.77812387,
-2.48801403
],
[
3.00053042,
-13.09500414,
14.87496866
],
[
-1.03510017,
-4.29543919,
-13.29543505
],
[
0.787402,
-22.4132211,
19.48948938
],
[
-3.29156381,
-12.66442205,
-12.2644838
],
[
-3.38576936,
9.48433785,
0.1552766
],
[
-17.98219982,
35.75364229,
14.27888828
],
[
18.70778245,
5.21230126,
2.32530056
],
[
14.69766743,
-27.07976645,
-0.48402008
],
[
1.4664518,
-2.76661509,
3.57779059
],
[
-0.08776897,
2.10832322,
2.18311399
],
[
3.06670851,
13.49262644,
1.43727031
],
[
17.00739409,
13.07905255,
-3.47208306
],
[
45.56165141,
-29.53663297,
-7.98431046
],
[
-9.76486955,
-27.10100739,
17.5397171
],
[
-15.1111156,
11.75325478,
-11.07702435
],
[
11.84147845,
4.202164,
-22.98521314
],
[
-43.06978234,
0.60253791,
-16.02903429
],
[
-7.59441212,
5.59724632,
-18.55299565
],
[
-24.1252162,
-8.290204,
11.06131767
],
[
3.784651,
-6.94543934,
-61.10896742
],
[
-13.38688408,
11.55313163,
19.42914595
],
[
3.60669942,
8.74397209,
-21.95959288
],
[
-1.65734675,
-22.0320538,
-3.05666179
],
[
-26.39026422,
-14.84619262,
-10.67364413
],
[
17.83308714,
32.52711668,
4.5044825
],
[
32.398489,
19.64413631,
-23.15276127
]
] |
[] | null | null | null | null | null | null | 80.450459
| 29.440377
| null |
CO_2371665428651617543522663
|
23716654286516175435226634692923142170595297704657911598243239458920411040020604269080982185927677323931398387348167531623595184880686818863996211524545
|
6758829534638451625747532525802509407511383987161227382737231221441216066318651590398027587429088139701795102436823242381626463288610378614561106785056380
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
2.04903845,
4.76784045,
6.04259262
],
[
3.734422,
6.81112198,
1.159849
],
[
1.91834146,
0.80349348,
6.0906606
],
[
3.69287598,
2.85792498,
1.271246
],
[
-1.76702555,
4.74121845,
6.08960262
],
[
-0.01912399,
6.68785501,
1.19454102
],
[
-1.84729153,
0.97653745,
6.09944161
],
[
-0.02594799,
2.89067603,
1.19991598
],
[
3.76076143,
0.94456144,
8.48552464
],
[
5.55815001,
2.71371201,
3.63873898
],
[
3.77276047,
-2.83487757,
8.44930764
],
[
5.74617801,
-1.05597098,
3.582689
],
[
-0.00305457,
0.95707447,
8.40969163
],
[
1.83593798,
2.84048102,
3.50800198
],
[
0.05383447,
-2.78534155,
8.49445863
],
[
1.90173402,
-0.97159197,
3.65076099
],
[
2.11515343,
-1.01313054,
5.61791164
],
[
3.75881501,
1.06292199,
0.82124197
],
[
-1.89634155,
2.80650044,
5.76716264
],
[
0.23341601,
4.78117202,
0.74524799
],
[
-1.99479154,
-0.97809853,
5.59519464
],
[
-0.13224298,
0.95605501,
0.877378
],
[
3.71262144,
2.94254344,
8.82922764
],
[
5.61049998,
4.69911202,
4.14928601
],
[
3.85031145,
-0.94658655,
8.94244464
],
[
5.91679798,
0.85439302,
3.992742
],
[
-0.04502753,
2.83158047,
8.89875963
],
[
1.881844,
4.73280998,
4.04435599
],
[
-0.03514356,
-0.78749153,
9.05647964
],
[
1.72654799,
1.027796,
4.18302001
],
[
1.91482544,
0.90683645,
8.07760761
],
[
3.679458,
2.654025,
3.29932501
],
[
1.87021744,
-2.50341956,
8.08880664
],
[
3.805853,
-0.66456,
3.132689
],
[
-1.88770956,
0.93291044,
8.08696161
],
[
-0.11443601,
2.90846702,
3.29812198
],
[
-1.75208053,
-2.77611153,
8.15376564
],
[
0.061913,
-1.09533801,
3.24943899
],
[
3.89237247,
4.65799744,
6.51844061
],
[
5.70896902,
6.51452602,
1.72633198
],
[
3.81765947,
0.91187543,
6.41171064
],
[
5.56438001,
2.96893002,
1.73580198
],
[
0.10426342,
4.85489943,
6.45483065
],
[
1.941402,
6.78222398,
1.62587398
],
[
-0.00937956,
0.54024346,
6.4781336
],
[
1.75886902,
2.64496299,
1.65517198
]
] |
[
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_7681"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167829667788912596919716
|
11678296677889125969197164312875908150964636247633873645656433837502186617621229870779916620541991896671595051715816478436904528227002022169856340994697124
| 2025-04-16T15:42:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.899432
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
21.76687912,
-2.72831016,
-15.91476334
],
[
-21.76687912,
2.72831016,
15.91476334
],
[
-21.77985024,
2.75225156,
-15.91402156
],
[
21.77985024,
-2.75225156,
15.91402156
]
] |
[] | null | null | null | null | null | null | 27.11444
| 18.072159
| null |
CO_1922864772836301613459655
|
1922864772836301613459655316665231305575508304708807554586670127962214175602517214178552962431097444528064889607667047439450089910607108680738533636667531
|
5383209368812513826520222574887468994066084304282958973295829910833028978568452082153753605260093650502312941414466477935628150827147464048768653801098076
|
[
[
3.31308934,
0,
0
],
[
1.76290101,
4.88260662,
0
],
[
-0.00001145,
-0.00006878,
5.27495107
]
] |
[
[
2.53798943,
2.44126886,
2.63747553
],
[
0,
0,
0
],
[
2.00010584,
0.9515347,
1.02801028
],
[
3.07587303,
3.93100302,
4.24694084
],
[
0.53787878,
1.48970636,
3.66548687
],
[
1.22501087,
3.39283135,
1.60946426
]
] |
[
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_1247"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167963091739568190184135
|
11679630917395681901841356285294444911748047855789645706395450331082926367343193605978665362867127530099057469005808195580325073155420916208027909954688778
| 2025-04-16T18:49:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.725796
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
17.41344022,
-4.63333386,
-14.46969207
],
[
-17.41344022,
4.63333386,
14.46969207
],
[
-17.41242578,
4.63435537,
-14.44774473
],
[
17.41242578,
-4.63435537,
14.44774473
]
] |
[] | null | null | null | null | null | null | 23.109904
| 15.401838
| null |
CO_1766818697162556872587575
|
1766818697162556872587575832424945830961506809338781428992063187429412442099971509284197976077852566752980789889013596264161898182902449334305959672731971
|
11405332083637758534919667787059541704300914309659772253448669953895872191682369254298556412642552584508140807896933478487791791739543794680363961599064768
|
[
[
3.27000394,
0,
0
],
[
1.50325807,
4.89811735,
0
],
[
-0.00001001,
-0.00006715,
5.18354984
]
] |
[
[
2.38662607,
2.44902515,
2.59177492
],
[
0,
0,
0
],
[
1.92796289,
0.95455794,
1.0101975
],
[
2.8452893,
3.94349235,
4.17335228
],
[
0.45865907,
1.49444003,
3.60197357
],
[
1.0445892,
3.40361003,
1.58157627
]
] |
[
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_1349"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167958387353899662698172
|
11679583873538996626981725223477744553193011242298467016903565675459631819783419212166605669447697222718521335787363628855016419979985258084561883769535724
| 2025-04-16T16:05:18
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,916.334598
|
[
[
6.03590937,
-25.08118784,
21.26182083
],
[
-6.03590937,
25.08118784,
-21.26182083
],
[
6.0363151,
25.08516179,
-21.27319002
],
[
-6.0363151,
-25.08516179,
21.27319002
],
[
6.03590937,
-25.08118784,
-21.26182083
],
[
-6.03590937,
25.08118784,
21.26182083
],
[
-6.0363151,
-25.08516179,
-21.27319002
],
[
6.0363151,
25.08516179,
21.27319002
],
[
31.80152725,
37.3988786,
-12.22230968
],
[
-31.80152725,
-37.3988786,
12.22230968
],
[
-31.79551734,
37.40402781,
-12.24171766
],
[
31.79551734,
-37.40402781,
12.24171766
],
[
-31.80152725,
-37.3988786,
-12.22230968
],
[
31.80152725,
37.3988786,
12.22230968
],
[
31.79551734,
-37.40402781,
-12.24171766
],
[
-31.79551734,
37.40402781,
12.24171766
],
[
-4.7345779,
-3.28187384,
3.2958945
],
[
4.7345779,
3.28187384,
-3.2958945
],
[
-4.73684461,
3.28644236,
-3.29725181
],
[
4.73684461,
-3.28644236,
3.29725181
],
[
-4.7345779,
-3.28187384,
-3.2958945
],
[
4.7345779,
3.28187384,
3.2958945
],
[
4.73684461,
-3.28644236,
-3.29725181
],
[
-4.73684461,
3.28644236,
3.29725181
]
] |
[] | null | null | null | null | null | null | 50.595216
| 30.222418
| null |
CO_1156074719434657490071412
|
11560747194346574900714127206286204402271749679326539695284392819343073025441318805834924372583071675728240621895208856999748112202391967315981909968207582
|
6674835111315469075267191985031943528943857199912835723111923523823002813984530056408038290416896949411572399189143937123330071926852775216096494193225154
|
[
[
6.73882996,
0,
0
],
[
0.00003354,
6.48909055,
0
],
[
0,
0,
11.51547762
]
] |
[
[
2.44252165,
3.84542899,
4.27216017
],
[
4.29634184,
2.64366143,
7.24331784
],
[
5.81181919,
2.64366366,
1.48553284
],
[
0.92704437,
3.84542709,
10.02994536
],
[
2.44250495,
0.60088385,
1.48557904
],
[
4.29635861,
5.88820677,
10.02989917
],
[
0.9270276,
0.60088148,
7.24327171
],
[
5.81183589,
5.8882092,
4.27220636
],
[
2.13289406,
2.28491902,
5.87626023
],
[
4.6059695,
4.20417141,
5.63921778
],
[
1.23658403,
2.28494526,
0.1185583
],
[
5.5022796,
4.20414523,
11.39691944
],
[
4.60595273,
0.95962606,
0.11852097
],
[
2.13291083,
5.52946436,
11.39695678
],
[
5.50226283,
0.95959989,
5.87629763
],
[
1.2366006,
5.5294906,
5.63918044
],
[
0.24485779,
3.94703274,
3.11061787
],
[
6.49400577,
2.54205775,
8.40486014
],
[
3.61427874,
2.54199735,
2.64715775
],
[
3.12458476,
3.94709314,
8.86832013
],
[
0.24484102,
0.7024874,
2.64712094
],
[
6.49402247,
5.78660309,
8.86835687
],
[
3.12456805,
0.7025478,
8.40489689
],
[
3.61429551,
5.78654263,
3.11058112
]
] |
[
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_3784"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1167958862901739791074049
|
11679588629017397910740497114712013035326936156002979648527049398514874701934540187818898669820032227581983899207630462079970071018743006748081475891223128
| 2025-04-16T16:47:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.14766
|
[
[
-0.043797,
0.043797,
0
],
[
0.043797,
-0.043797,
0
],
[
-0.01413958,
-0.04566506,
-26.33272629
],
[
0.01413958,
0.04566506,
26.33272629
],
[
-0.04566506,
-0.01413958,
-26.33272629
],
[
0.04566506,
0.01413958,
26.33272629
]
] |
[] | null | null | null | null | null | null | 26.33277
| 17.575826
| null |
CO_8385334054603600617188018
|
8385334054603600617188018173204964932795545394864182526363001704188108642894161467106597336254749641726359844528003114546167262738371076487128985074700629
|
801555483478759580817878543387411938662024841068107906146913833501579877572049206957251764815439407686242094871494053804721525826995579427580897476822325
|
[
[
4.14672668,
0,
0
],
[
0.20719796,
4.14154696,
0
],
[
-2.17699914,
-2.0708085,
5.29380116
]
] |
[
[
0.15523095,
3.10631748,
1.32345015
],
[
2.02169402,
-1.03557953,
3.97035073
],
[
0.05184311,
1.03537996,
0.86231692
],
[
2.12508169,
1.03535788,
4.431484
],
[
-0.05182266,
-1.03536051,
3.5092175
],
[
2.22874746,
3.1060983,
1.78458348
]
] |
[
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_6467"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1170207564003894214153008
|
11702075640038942141530084790898519647777892600749800331549428673382355529552735898155377405715449176073039866081716349174502769621449362508972145699820174
| 2025-04-16T20:26:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.267838
|
[
[
24.06282294,
17.62258856,
5.93647761
],
[
7.7979073,
-15.5969338,
2.33555
],
[
-22.19815374,
54.58894681,
-12.87405286
],
[
-18.41506984,
-33.83865569,
22.28502037
],
[
-7.80055878,
22.43117354,
-41.73932515
],
[
-4.14853716,
-13.35768136,
6.5141786
],
[
-14.83665666,
-61.65318399,
-7.03981278
],
[
-3.76690836,
38.4681277,
-2.47049534
],
[
-18.17725757,
31.39084267,
20.80854961
],
[
-13.92430025,
9.47955218,
39.06380943
],
[
18.53708597,
-49.58647255,
-18.19903021
],
[
26.56291965,
8.24192229,
10.42824069
],
[
23.61183232,
4.78532931,
10.6333242
],
[
7.90429348,
5.28015884,
4.14083416
],
[
-3.37222435,
-1.64388582,
-17.00173413
],
[
8.52786253,
-15.25784265,
-11.19314268
],
[
45.74553588,
0.48364239,
-39.82151891
],
[
-43.73439187,
0.0387248,
-39.09729386
],
[
2.49430394,
-8.59337612,
14.21121982
],
[
6.25946315,
17.47099203,
-0.75754866
],
[
-7.52638665,
-16.37378541,
28.35884283
],
[
7.63347951,
-10.72924379,
-12.43040876
],
[
-21.23706092,
16.3490606,
37.90831629
]
] |
[] | null | null | null | null | null | null | 63.802825
| 35.501849
| null |
CO_1213819470759222106321631
|
12138194707592221063216319434422698624673607005915742105881955453100122945554470651462462713694488112967196649621256624812217147683690164492830140478620084
|
168055156838869009939578799934299739273069633433702895824631985520183883365440627640741496558217751504341089883612633706393284486559518784634513503191809
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.801348,
6.57849799,
1.28152098
],
[
3.78200202,
2.85313699,
1.13536598
],
[
0.031993,
6.58485902,
1.305819
],
[
0.06444702,
2.86869702,
0.988688
],
[
5.52142024,
2.87796222,
3.68134182
],
[
5.73207724,
-1.02374075,
3.64365779
],
[
1.90733621,
3.00313921,
3.65300681
],
[
1.94757723,
-0.9803578,
3.70455979
],
[
3.82544599,
4.70970002,
0.75860803
],
[
4.182707,
0.90534703,
0.67637102
],
[
0.13120998,
4.84402198,
0.84884799
],
[
-0.25113599,
0.91805998,
0.71215801
],
[
5.63257223,
4.7142892,
4.00312181
],
[
5.74982521,
0.99832521,
3.9456158
],
[
1.59553524,
4.76338023,
4.12980382
],
[
1.69924424,
1.02347225,
4.0792938
],
[
3.67822021,
2.91010524,
3.43788483
],
[
3.8756012,
-0.93758276,
3.35025684
],
[
0.00546725,
-0.88112579,
3.19915181
],
[
5.67772502,
6.37574902,
1.64841502
],
[
5.88939602,
3.04550202,
1.668598
],
[
1.94700101,
6.82895102,
1.72120198
],
[
1.95202502,
2.59834602,
1.37329101
]
] |
[
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_6039"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1170545708214031821061900
|
11705457082140318210619004594765383914235572614265472448820959262280541595964173011066020467412628999232100198859523486006734439771021222296094748717143958
| 2025-04-16T18:56:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,514.350259
|
[
[
20.79721553,
20.98823646,
-41.36179602
],
[
-23.1217675,
-30.18338095,
9.21001878
],
[
-20.13191347,
37.29186956,
-51.1580022
],
[
47.11531951,
-8.97692876,
41.72893558
],
[
-8.8843325,
-19.5696114,
21.82557816
],
[
35.19958908,
20.72708444,
-2.06693307
],
[
6.5776282,
-20.69877018,
19.94710543
],
[
-38.85913165,
40.9811607,
-10.03809037
],
[
29.65801235,
2.85930931,
-22.11313448
],
[
10.8640841,
-56.69503843,
2.28174139
],
[
-80.73542395,
51.98719354,
34.18804553
],
[
-33.88540512,
-37.03726622,
53.54987977
],
[
16.16647709,
18.94947071,
48.03139109
],
[
117.90105173,
0.88578449,
-59.02161221
],
[
3.00866009,
-58.75418442,
43.58678316
],
[
-15.08422177,
7.64009106,
17.22249629
],
[
22.91783149,
14.84827048,
-44.94113275
],
[
-26.47820815,
-28.62410867,
64.33352021
],
[
15.09829141,
-14.64935089,
-63.73101713
],
[
-21.69855976,
-18.93170685,
0.0893992
],
[
-33.23255662,
-15.18974045,
26.90085649
],
[
17.25512737,
62.04090651,
-58.37543812
],
[
-40.44777454,
30.11069607,
-30.08858057
]
] |
[] | null | null | null | null | null | null | 131.852165
| 58.547546
| null |
CO_5730830786132668108341441
|
5730830786132668108341441752102241166089106584196251877205891601924834852755246426195653647317675333735229982634992005539610217392222891941561093030859951
|
8058663315791373749598603568340550577466509883642254308135958009655812172532939867512217496179961834126412023916392593004214846788639331958014827020349718
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.41177799,
6.85103301,
2.45228702
],
[
4.50977198,
2.42780199,
2.33687198
],
[
1.55578799,
7.03629997,
2.42698102
],
[
1.42245099,
2.28015698,
2.25646699
],
[
2.86658698,
4.552115,
4.56611698
],
[
2.94327,
0.041026,
4.540591
],
[
5.872359,
4.81944598,
4.60766898
],
[
0.02477798,
9.21727099,
0.09332798
],
[
4.40111401,
5.46081198,
1.00843298
],
[
4.49054702,
1.035573,
0.90737399
],
[
1.651389,
5.49361399,
0.82458098
],
[
1.58973498,
1.02817102,
0.729607
],
[
4.45041798,
8.26809697,
3.65328701
],
[
4.199459,
3.62941498,
3.89184102
],
[
1.38179298,
8.72628399,
3.38118899
],
[
1.51376201,
3.768527,
3.594524
],
[
2.95133403,
1.39210998,
3.36124901
],
[
0.17510798,
5.93578402,
3.08953703
],
[
5.85346901,
1.613118,
3.55044798
],
[
3.09501401,
7.828964,
1.47975099
],
[
3.06148799,
3.22594802,
1.41170298
],
[
0.003981,
7.58849802,
1.463751
],
[
0.12608701,
3.20521602,
1.48291002
]
] |
[
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_852"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1170768649957936848233036
|
11707686499579368482330362788635490125914598919305171115907965317715975389055036590399418988796920985843683150174204411467610688989621996791926996042982365
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.927662
|
[
[
-5.86511493,
55.69501074,
38.08717755
],
[
10.63299521,
-101.66851518,
2.11315079
],
[
26.26183246,
36.19581751,
43.40012802
],
[
3.92102358,
-74.38498062,
59.11835739
],
[
-17.46545805,
-15.84606629,
-23.52287394
],
[
46.48872809,
22.15612684,
-53.45705955
],
[
6.94433401,
-15.36886048,
-15.50985764
],
[
-68.54296053,
30.96560544,
-46.6350146
],
[
31.14674756,
-15.86994482,
-31.88858953
],
[
17.99669641,
-24.20494638,
-33.57646827
],
[
5.79330463,
19.19668588,
-11.54782868
],
[
-23.56427144,
16.91155151,
28.57473551
],
[
-19.40313377,
20.40127925,
14.18160431
],
[
3.36042168,
63.02075668,
54.72149239
],
[
21.66876955,
2.33733425,
37.3985986
],
[
18.73448743,
10.3734454,
-5.21172765
],
[
-37.29675318,
-1.37892773,
48.33743156
],
[
13.78368786,
22.30135673,
-22.22155662
],
[
29.08356476,
11.74659425,
-36.75363487
],
[
10.25503967,
-8.03624421,
-22.02690459
],
[
-35.51343051,
-13.79800948,
4.04136049
],
[
-29.57626037,
-22.60525621,
-15.3740867
],
[
23.29778108,
-10.40644709,
-5.41297707
],
[
-32.14201761,
-7.7333521,
-6.8354501
]
] |
[] | null | null | null | null | null | null | 102.244868
| 49.616602
| null |
CO_6345680650731079686406118
|
634568065073107968640611870111076647430676863715152945766232949301481008615993136881158967719106590174029583882932456627041611971369270159230383514487893
|
2028562273271532390720705037041720635644692822948218096973775760910958234826962582501359538470354889852881117417232610819509376537879756100331943592587874
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45983897,
6.79634698,
2.34741499
],
[
4.437788,
2.48082301,
2.35312899
],
[
1.47477,
6.920916,
2.13304602
],
[
1.48195099,
2.55826402,
2.30881802
],
[
2.99935602,
4.64816601,
0.01734802
],
[
2.89045001,
9.111442,
4.62722102
],
[
5.90304398,
4.67344502,
0.029949
],
[
0.03690202,
9.25966603,
0.19718499
],
[
4.32710402,
5.65253798,
0.82993699
],
[
4.49861698,
0.96653198,
1.00036202
],
[
1.44163599,
5.526787,
0.88809802
],
[
1.60792301,
0.84937298,
0.755771
],
[
4.58612803,
8.28298098,
3.72078098
],
[
4.39030699,
3.55927502,
3.826294
],
[
1.44849699,
8.30135402,
3.56909502
],
[
1.407745,
3.73343202,
3.84134301
],
[
3.01663699,
5.88591499,
2.97059603
],
[
2.88811502,
1.44325401,
3.17300902
],
[
5.83409001,
5.94956702,
3.29499401
],
[
0.05863702,
1.61637397,
3.232583
],
[
3.049508,
7.87036301,
1.38581801
],
[
3.08496499,
3.55682001,
1.56190899
],
[
5.89996898,
7.82598002,
1.416185
],
[
0.074314,
3.46507698,
1.49799099
]
] |
[
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_203"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1170600573704365530956620
|
11706005737043655309566205614952844139834654182826416451677323155976199522580469707189960456331268190835810877443907931225138426854836988211959313917808384
| 2025-04-16T18:38:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.091775
|
[
[
-45.1988986,
-43.24253573,
3.2515658
],
[
13.70330706,
99.64377717,
-2.34256727
],
[
20.89279933,
-16.51127039,
-58.99318611
],
[
-12.76562392,
-20.53358672,
49.45236694
],
[
62.72908682,
-7.69303924,
14.26754712
],
[
-23.38946794,
-40.45745744,
1.27067349
],
[
-47.45435487,
69.90361392,
13.58928781
],
[
-48.72253063,
2.72812812,
-33.09101388
],
[
43.58167586,
1.29812706,
5.92790004
],
[
7.57100924,
-53.53951821,
-38.18171889
],
[
-13.59967032,
114.00835629,
-27.13545047
],
[
-6.32202431,
-94.48940541,
76.62411414
],
[
-59.45676281,
29.86651008,
12.13114773
],
[
21.90835193,
75.54110316,
-43.55308893
],
[
38.99952009,
51.89143477,
-25.33840075
],
[
12.09268879,
-45.38778562,
28.46518683
],
[
-31.07541291,
-7.87662984,
33.09281201
],
[
15.86834969,
-61.7265965,
-25.23383365
],
[
52.2508501,
-11.37775479,
-9.82973959
],
[
8.28972127,
-36.48238715,
-3.92350716
],
[
36.48827107,
18.84012502,
24.06587334
],
[
-46.39089146,
-24.40322922,
5.48402491
]
] |
[] | null | null | null | null | null | null | 121.817366
| 67.188353
| null |
CO_4224455783440122642176677
|
4224455783440122642176677621050242594704334442366727105236350262653483411843225857687843352204919742237767934718406471562416066849026316498471617728794463
|
12156570403587372260642601967274937726073074025290587359610251471775908108589716643989784041482871970460727199779722606607240986309447261260060343754610222
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.720999,
6.47448498,
1.205293
],
[
3.71250899,
2.67096602,
1.18669798
],
[
0.01498402,
6.74379101,
1.20834302
],
[
-0.10760798,
2.99348897,
1.15054099
],
[
5.64829424,
2.94878323,
3.52159782
],
[
6.1723072,
-0.7629068,
3.66588482
],
[
1.95107022,
2.61387923,
3.56110481
],
[
2.01407423,
-1.12995679,
3.84561082
],
[
3.28788203,
4.63058299,
0.64394198
],
[
3.76757999,
0.89900399,
1.120087
],
[
0.09445301,
4.66333298,
0.68858999
],
[
7.23820999,
1.26597301,
0.47610998
],
[
-1.10990578,
4.9620802,
4.25191883
],
[
5.56451024,
0.98270422,
3.9038598
],
[
1.71652421,
4.61548122,
4.20868182
],
[
1.93654923,
0.84812624,
3.87053581
],
[
3.81376922,
3.03700322,
3.12875679
],
[
-0.08610878,
3.1621412,
3.11503279
],
[
5.40231302,
6.55840799,
1.96185703
],
[
5.57141198,
3.36403698,
1.57574602
],
[
1.66166297,
6.421171,
1.93092101
],
[
1.920019,
2.79078599,
1.608504
]
] |
[
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_5671"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6215572927164181447827163
|
6215572927164181447827163330869969034517754142708196926728197393410431878403601831313821659083662910465948633583192198212348951454241478656402625846275115
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.620547
|
[
[
46.25388947,
1.1788748,
5.2216413
],
[
-0.43030943,
-17.16510557,
10.20322484
],
[
-23.18482526,
-41.24217286,
-18.76673347
],
[
8.83458845,
-0.99610245,
-14.98210342
],
[
-26.93338226,
16.49817328,
9.54924979
],
[
47.74840356,
-4.50353092,
16.43875341
],
[
3.55686449,
24.38311483,
-11.59200337
],
[
-43.0428534,
-7.23932013,
15.37307934
],
[
2.19232123,
27.32652719,
23.07892181
],
[
32.00373506,
-13.02334078,
-0.81934028
],
[
-23.03357159,
18.21569555,
18.04995236
],
[
-19.63772068,
-21.654378,
-37.65467135
],
[
-5.80766816,
-38.38752295,
-22.64044788
],
[
-18.85972865,
-32.97708552,
-63.78774334
],
[
-0.39891674,
47.36480166,
6.91324936
],
[
36.74495253,
13.5735882,
18.05720066
],
[
13.32312644,
-3.88095563,
21.37138339
],
[
-4.82166114,
-16.91333549,
2.6553314
],
[
-3.04532771,
8.27491718,
5.48397593
],
[
-12.07581365,
-36.42249162,
20.96142645
],
[
-16.18840376,
18.58974027,
-4.76708979
],
[
-9.70627527,
22.41639041,
-19.4551165
],
[
16.50860476,
36.58352616,
21.1078667
]
] |
[] | null | null | null | null | null | null | 74.243207
| 37.123636
| null |
CO_4271119306577158955818071
|
4271119306577158955818071240152135654509946648785693947755340628554560997162829424980787266164084588647034511691632313030857816697751678018999280254866249
|
10385275068331416186575329694050231533532456270959345342106263669287121831176268956952357512618876903492360248564860721283198159050427073360039201460709590
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.428795,
7.03137699,
2.25264903
],
[
4.45013101,
2.24545603,
2.25603603
],
[
1.44629799,
7.25706701,
2.373483
],
[
1.41083502,
2.292599,
2.37962998
],
[
3.10324901,
4.37632798,
0.08380898
],
[
2.85739099,
0.031118,
4.54940302
],
[
0.10940502,
4.590581,
0.114823
],
[
5.92490498,
0.10920398,
0.04864499
],
[
4.414476,
5.50570701,
0.84616702
],
[
4.28536299,
0.98861799,
0.89193598
],
[
1.694605,
5.48449499,
0.70899401
],
[
1.56717901,
0.94639599,
0.98991601
],
[
4.48287798,
8.53517601,
3.79302299
],
[
4.57563301,
3.80346598,
3.80453201
],
[
1.45926998,
8.12375102,
3.94025402
],
[
1.30237797,
3.72886601,
3.56150598
],
[
2.87110901,
1.41376502,
3.19581699
],
[
5.93286698,
6.17450302,
3.11693401
],
[
0.018912,
1.30682301,
3.19660101
],
[
3.03443099,
8.07168501,
1.45642301
],
[
3.01996202,
3.16515201,
1.43875801
],
[
5.91789597,
7.95113499,
1.45702801
],
[
5.86407198,
2.98389399,
1.20441102
]
] |
[
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_671"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6217294698366018512310312
|
6217294698366018512310312147599834404868626940080824896108194711290768748294394536696593429344260925019041460437389271359166087518688113168155619284726481
| 2025-04-16T17:20:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.929146
|
[
[
2.8920242,
-18.5695418,
45.81910949
],
[
17.43053931,
-4.31369966,
-83.38416476
],
[
4.90968208,
-15.62356885,
-50.17666193
],
[
-15.08422177,
9.60015495,
68.47366184
],
[
26.64714841,
30.85574219,
-22.28542609
],
[
-7.33523292,
6.27451921,
33.5571305
],
[
-42.34079964,
10.22060367,
-83.56117183
],
[
-20.59994713,
29.0418946,
52.83578551
],
[
-30.2829036,
4.76885989,
9.9080077
],
[
-20.79719457,
-10.07763368,
-6.04750932
],
[
-5.52944507,
-34.15982243,
-21.24030016
],
[
36.27072012,
10.04434518,
-11.20512739
],
[
6.39651412,
-34.83365281,
-38.77733749
],
[
29.14483147,
-2.96939678,
-30.98300549
],
[
0.09383466,
20.9066521,
8.61371445
],
[
58.88943045,
-10.96012288,
6.43209056
],
[
16.46028115,
-16.37746547,
35.33152566
],
[
17.00591107,
11.64253791,
-43.70039668
],
[
-20.59115268,
-24.89049589,
26.46851818
],
[
-59.26243978,
23.74670773,
-0.36343826
],
[
-39.08425961,
46.56377083,
6.80923465
],
[
46.49923658,
-10.86580522,
83.15493006
],
[
-1.73253643,
-20.02459666,
14.32081722
]
] |
[] | null | null | null | null | null | null | 95.890495
| 51.723132
| null |
CO_6711524299214374983885223
|
6711524299214374983885223028499581104454219556711387161221357463324042962769829413044808609162554665696788879878698977129755089257202571913038364853381237
|
2501764924681973517855775645174096948929966481052187968760011487310424696152698594292630514166298104413011178735788409880440682193230076354448508591987249
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.97325497,
3.19240501,
3.41497701
],
[
3.25653499,
2.301671,
5.97602599
],
[
4.21885599,
2.21823499,
1.53650499
],
[
0.84537198,
3.36735498,
7.78103498
],
[
1.988472,
0.10958398,
1.40130798
],
[
3.31069898,
5.28914,
7.89346102
],
[
0.641287,
0.56568101,
5.84787
],
[
4.63165198,
4.82132398,
3.41101702
],
[
1.744382,
1.99850001,
4.76218403
],
[
3.65046301,
3.59346802,
4.52703099
],
[
4.90548898,
3.26117202,
0.07852101
],
[
3.108774,
1.110618,
0.17447201
],
[
1.72313998,
4.82008602,
9.050464
],
[
4.193715,
0.65976999,
4.85940399
],
[
1.08899,
4.68830702,
4.33340398
],
[
0.12719199,
3.18906902,
2.63754102
],
[
5.06010399,
2.20557897,
6.62737799
],
[
2.73821302,
1.56621802,
2.62099502
],
[
2.65307502,
3.69453299,
7.020313
],
[
0.31188998,
0.50543201,
1.96714901
],
[
5.158995,
4.71761201,
7.01788498
],
[
2.32754999,
0.72152403,
6.55854198
],
[
3.07629299,
4.27324399,
2.08090503
]
] |
[
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_2855"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6235857692628397817066418
|
6235857692628397817066418947452805125573589140419240012911482458104456454490054481565349197381178235818463574606601964329991141473981645928518472712983603
| 2025-04-16T17:12:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.639704
|
[
[
-0.18896403,
-0.25039156,
325.89996123
],
[
0.18896403,
0.25039156,
-325.89996123
],
[
0.11351556,
0.14523696,
-166.34576526
],
[
-0.11351556,
-0.14523696,
166.34576526
],
[
-0.06272197,
-0.00125934,
-62.30344387
],
[
0.06272197,
0.00125934,
62.30344387
]
] |
[] | null | null | null | null | null | null | 325.900112
| 184.849818
| null |
CO_1106852149053939411554304
|
11068521490539394115543046316254904189295235398596200048594606652433776655421155084467341487274525416360124405650491909751577562770804645317902481354293977
|
1042838991480085270454047115703923011774436484485299950598208514498628109017111529518531232110955513585789044488911887193363313089270553780131863983138090
|
[
[
5.11048041,
0,
0
],
[
-0.00000774,
3.06628825,
0
],
[
-2.55526899,
-1.53320006,
5.56553359
]
] |
[
[
-0.00021906,
2.29982517,
1.39138303
],
[
2.55542257,
-0.7667371,
4.17414988
],
[
0.00005412,
0.76656221,
0.90657983
],
[
2.55514928,
0.7665258,
4.65895314
],
[
-0.00002105,
-0.76657242,
3.68934662
],
[
2.55522439,
2.29966038,
1.87618629
]
] |
[
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_6766"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6235229423852623956839660
|
623522942385262395683966000041150779631285166048895852063293767951249983468527243424589678670034749095194353403579501946252475544899401831758753952806850
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,903.531939
|
[
[
15.15382822,
-19.25882744,
44.15726388
],
[
-15.15382822,
19.25882744,
-44.15726388
],
[
15.13486814,
19.26202478,
-44.17191422
],
[
-15.13486814,
-19.26202478,
44.17191422
],
[
15.15382822,
-19.25882744,
-44.15726388
],
[
-15.15382822,
19.25882744,
44.15726388
],
[
-15.13486814,
-19.26202478,
-44.17191422
],
[
15.13486814,
19.26202478,
44.17191422
],
[
18.86075017,
40.9945517,
-44.72861945
],
[
-18.86075017,
-40.9945517,
44.72861945
],
[
-18.84444184,
40.99404801,
-44.74014238
],
[
18.84444184,
-40.99404801,
44.74014238
],
[
-18.86075017,
-40.9945517,
-44.72861945
],
[
18.86075017,
40.9945517,
44.72861945
],
[
18.84444184,
-40.99404801,
-44.74014238
],
[
-18.84444184,
40.99404801,
44.74014238
],
[
-51.14399568,
14.75383418,
3.36674615
],
[
51.14399568,
-14.75383418,
-3.36674615
],
[
-51.15544868,
-14.7484749,
-3.37114705
],
[
51.15544868,
14.7484749,
3.37114705
],
[
-51.14399568,
14.75383418,
-3.36674615
],
[
51.14399568,
-14.75383418,
3.36674615
],
[
51.15544868,
14.7484749,
-3.37114705
],
[
-51.15544868,
-14.7484749,
3.37114705
]
] |
[] | null | null | null | null | null | null | 63.539793
| 55.79494
| null |
CO_3845377222768057480590944
|
3845377222768057480590944629122091589660162005015817659150191012347862466177902284815520042402313602666396051024331037536151047449978162598190069844485594
|
9742387006867954661736373065864032082073750676144928518490438448521854209599644303032954211007167064312443808147131849413593474988589555931960345004285899
|
[
[
7.88784695,
0,
0
],
[
0.00003104,
5.59670289,
0
],
[
0,
0,
12.25478443
]
] |
[
[
2.85898366,
3.31660093,
4.54643761
],
[
5.02889447,
2.28010196,
7.70834695
],
[
6.80277116,
2.28010391,
1.58090567
],
[
1.08510697,
3.31659925,
10.67387895
],
[
2.85896814,
0.51824962,
1.5809548
],
[
5.02890999,
5.07845347,
10.67382983
],
[
1.08509145,
0.51824753,
7.70829775
],
[
6.80278668,
5.07845556,
4.54648674
],
[
2.49656436,
1.97069426,
6.25352271
],
[
5.39131377,
3.6260087,
6.00126185
],
[
1.44742726,
1.97071681,
0.12616988
],
[
6.440451,
3.62598615,
12.12861428
],
[
5.39129832,
0.82765719,
0.12613009
],
[
2.49657981,
4.7690457,
12.12865406
],
[
6.44043548,
0.8276347,
6.25356243
],
[
1.44744258,
4.76906832,
6.00122207
],
[
0.28660276,
3.40423196,
3.31032303
],
[
7.60127537,
2.192471,
8.94446153
],
[
4.23053506,
2.19241881,
2.81710823
],
[
3.65734307,
3.40428414,
9.43767612
],
[
0.28658724,
0.60588044,
2.81706905
],
[
7.60129089,
4.99082244,
9.43771524
],
[
3.65732762,
0.60593263,
8.94450058
],
[
4.23055051,
4.99077032,
3.31028391
]
] |
[
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_4478"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6214505769637558557039977
|
6214505769637558557039977989126164045320521744608259089451331669880671150205701530476605479134649139666412743168332433837664679656764250176073603830852324
| 2025-04-16T17:08:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.343048
|
[
[
100.56882498,
-116.18404048,
33.80113445
],
[
-100.56882498,
116.18404048,
-33.80113445
],
[
-212.28517656,
39.28062568,
51.68318195
],
[
212.28517656,
-39.28062568,
-51.68318195
],
[
100.57303676,
-116.16582191,
-33.74102885
],
[
-100.57303676,
116.16582191,
33.74102885
],
[
212.28620488,
-39.2900917,
51.63435438
],
[
-212.28620488,
39.2900917,
-51.63435438
],
[
-10.03674014,
22.87965936,
-35.44765787
],
[
10.03674014,
-22.87965936,
35.44765787
],
[
45.60147445,
-12.92139006,
-23.8512468
],
[
-45.60147445,
12.92139006,
23.8512468
],
[
10.03797146,
-22.87677686,
-35.44358596
],
[
-10.03797146,
22.87677686,
35.44358596
],
[
-45.61075163,
12.89097018,
-23.87084362
],
[
45.61075163,
-12.89097018,
23.87084362
],
[
8.73880193,
-43.92806428,
-37.31278178
],
[
-8.73880193,
43.92806428,
37.31278178
],
[
60.46110705,
-41.73259469,
-72.19622761
],
[
-60.46110705,
41.73259469,
72.19622761
],
[
8.75031071,
-43.91683496,
37.28448166
],
[
-8.75031071,
43.91683496,
-37.28448166
],
[
-60.46804051,
41.73926202,
-72.20437116
],
[
60.46804051,
-41.73926202,
72.20437116
]
] |
[] | null | null | null | null | null | null | 221.988998
| 106.171954
| null |
CO_7951068329215601939878917
|
7951068329215601939878917160134683216591575487552417742452549596509102130272017968807085672570682934542780288277494801512205183983746290514293016098009633
|
13099641237673129700928947599177860623902026492750677829389779621953360596273042225623834694425578636893299711713254141960874194110277714220991685504128018
|
[
[
5.11947203,
0,
0
],
[
2.33377656,
4.92356073,
0
],
[
0,
0,
9.41591892
]
] |
[
[
3.23855616,
2.9176975,
3.49323874
],
[
4.21469226,
2.00586316,
5.92268023
],
[
5.36599735,
2.00586483,
1.21468314
],
[
2.08725117,
2.91769603,
8.20123599
],
[
2.071668,
0.45591721,
1.21472087
],
[
5.38158046,
4.4676436,
8.20119825
],
[
0.92036288,
0.4559154,
5.92264249
],
[
6.53288562,
4.46764541,
3.49327653
],
[
2.44210757,
1.73366941,
4.80487136
],
[
5.01114085,
3.18989126,
4.61104767
],
[
1.76119252,
1.7336893,
0.09694218
],
[
5.69205597,
3.18987146,
9.31897659
],
[
3.84425267,
0.72811087,
0.09691159
],
[
3.60899576,
4.19544985,
9.31900713
],
[
4.52516777,
0.72809102,
4.80490189
],
[
2.92808061,
4.19546971,
4.61101708
],
[
1.60553742,
2.99478877,
2.54347461
],
[
5.84771095,
1.92877191,
6.87244441
],
[
3.65996796,
1.92872609,
2.16451482
],
[
3.79328046,
2.99483458,
7.251404
],
[
0.43864923,
0.53300833,
2.16448474
],
[
7.01459914,
4.39055235,
7.25143407
],
[
2.62639227,
0.53305414,
6.87247438
],
[
4.82685615,
4.39050653,
2.54344454
]
] |
[
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_3484"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6226388471191870929330253
|
6226388471191870929330253063229763821692918776693029548250043130146803763059515227198143979434418387976750060491011387043451603380835876027789995468467338
| 2025-04-16T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.999632
|
[
[
3.43023793,
39.34390739,
10.54789188
],
[
26.14474894,
-7.38559249,
7.72246591
],
[
15.57550429,
19.34840133,
-5.44492923
],
[
7.00257835,
-30.99719405,
-4.95550088
],
[
-19.22256527,
-32.14126195,
8.72595652
],
[
-51.2824181,
-49.93764637,
-24.94639651
],
[
-10.12255696,
-4.85689471,
1.85499311
],
[
33.48540401,
13.72636,
-51.69234021
],
[
37.40523818,
1.79552426,
-3.06016009
],
[
26.13445025,
17.65243483,
51.84894582
],
[
-2.53113238,
-28.49796485,
-21.559081
],
[
5.88200395,
-9.72933529,
-25.45996897
],
[
-28.18317183,
16.27520019,
54.79852211
],
[
-8.76059525,
66.54976188,
46.57779857
],
[
14.57775039,
21.75695812,
19.90307741
],
[
18.54782521,
-13.97248399,
-55.33990515
],
[
-65.46491794,
-42.70521044,
10.15373958
],
[
-17.15198043,
11.16938306,
-33.56050253
],
[
31.38386023,
59.77381573,
-45.67887506
],
[
11.10078397,
3.39799897,
12.42481872
],
[
-37.87192841,
-15.37912407,
24.27677056
],
[
-32.61077183,
-24.02271989,
4.24691966
],
[
42.53165269,
-11.16432474,
18.6157666
]
] |
[] | null | null | null | null | null | null | 81.701347
| 46.453271
| null |
CO_1191385009012297131408227
|
11913850090122971314082278466656906148437921446400556146913207435111437203483991173344124395832120243901768441456783077056656772342276573109508529322288604
|
10085740169903980228561203394016415611568378288392536553472448236959145321266332958118587652887702713139705911794853324640315271139187751163943227452694281
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.49282402,
6.856794,
2.30011802
],
[
4.42683699,
2.31512703,
2.347953
],
[
1.47209702,
7.03720598,
2.36619999
],
[
1.43045099,
2.42220599,
2.30922098
],
[
2.96856197,
4.66422199,
0.07075603
],
[
3.03659401,
0.03070498,
4.62122899
],
[
0.04012502,
4.65877602,
0.01097201
],
[
5.93342198,
9.25699199,
0.12985698
],
[
4.29647201,
5.63821998,
0.80112901
],
[
4.368088,
0.87442402,
0.71502001
],
[
1.52982799,
5.618261,
0.94977998
],
[
1.45391899,
0.96611901,
1.029822
],
[
4.48701101,
8.27023998,
3.48427399
],
[
4.50630598,
3.65380598,
3.57803399
],
[
1.44518699,
8.32025099,
3.68941199
],
[
1.394226,
3.70251701,
3.91660498
],
[
3.02456999,
1.607337,
3.256634
],
[
0.07634001,
6.01044198,
3.297572
],
[
5.77512401,
1.18763203,
3.284763
],
[
2.94941602,
7.842153,
1.314268
],
[
3.06314198,
3.27221298,
1.27223202
],
[
0.13762101,
7.89651898,
1.36629602
],
[
5.79064202,
3.28949999,
1.35377098
]
] |
[
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_856"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6223531499798089645972628
|
6223531499798089645972628170911613730223069709643959199835906899567258537090450919790126173002282757494575058429537954254200412265003982630145703759544260
| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.53441
|
[
[
-16.267784,
-25.21481779,
6.29105857
],
[
7.71726745,
42.32416233,
29.49641808
],
[
11.51360954,
-43.4990912,
-44.62143543
],
[
-29.50041299,
73.63881502,
5.51890147
],
[
-33.22890458,
19.41264878,
78.07292834
],
[
7.06849086,
-10.63757788,
4.14771157
],
[
47.73121358,
-11.0056829,
20.56705727
],
[
12.20805119,
40.71998065,
-19.95615159
],
[
-25.41259694,
13.60568022,
39.38503876
],
[
-16.01545445,
8.52112499,
-15.56010537
],
[
19.38887528,
39.97480147,
16.93315599
],
[
10.15093408,
-43.9775003,
28.3376857
],
[
-3.18320454,
26.54560368,
-26.79381941
],
[
13.70972976,
-49.83081229,
-58.3185089
],
[
-30.84557656,
-6.93348973,
2.79130507
],
[
-17.72012451,
-9.16558503,
-20.88702752
],
[
-25.58984892,
-25.51047548,
-22.57568968
],
[
44.03252634,
15.13927584,
-21.40539245
],
[
18.53623235,
2.43720684,
9.55325177
],
[
-29.52390675,
-9.86651224,
13.94680733
],
[
22.83212624,
-24.63883764,
-49.35036751
],
[
-15.25732509,
6.58889236,
32.99499632
],
[
27.65608239,
-28.62780261,
-8.56781836
]
] |
[] | null | null | null | null | null | null | 87.042479
| 46.197
| null |
CO_1265591699583807979496594
|
12655916995838079794965948299879418536451268860751621130740967814608537044986875934587773191222910500565559614970542756809903404376044656094863981452378941
|
4087014840208341042710420365111733478189320833349234177846319932499994230600152199095094890148870042034703468843954295237739659957126644203630127628739619
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.825924,
6.54439702,
1.22905898
],
[
3.85058303,
2.75577102,
1.15729699
],
[
-0.02185401,
6.77449398,
1.30761101
],
[
0.05104798,
2.88254702,
1.14469802
],
[
5.68488023,
2.90103224,
3.55553184
],
[
5.60517021,
-0.9509828,
3.63654982
],
[
1.8991102,
2.81429622,
3.5779218
],
[
1.82677824,
-1.1360328,
3.72684879
],
[
4.10638598,
4.725865,
0.622367
],
[
3.88458399,
0.88512399,
0.87736202
],
[
-0.26174398,
4.71655799,
0.83729499
],
[
-0.186539,
1.07357702,
0.66284901
],
[
5.92331724,
4.7262322,
4.20990983
],
[
5.65330825,
1.10090321,
4.1051928
],
[
1.92840921,
4.70543522,
4.05438882
],
[
2.01311324,
0.91355324,
4.08776979
],
[
3.83438724,
3.13043121,
3.18290183
],
[
3.70062721,
-1.1987058,
3.28139479
],
[
-0.0313138,
-0.92551879,
3.24975782
],
[
5.73524902,
6.84148702,
1.65395498
],
[
5.717746,
2.95894502,
1.76381699
],
[
1.94938601,
6.57022103,
1.481622
],
[
1.823066,
3.12101302,
1.65688699
]
] |
[
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_6271"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6226500643602306167354114
|
6226500643602306167354114028359652529758912712472830092530924800924949442605880472747714734866824544991477331912708180382928116605180487885261963666397313
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.55803
|
[
[
-21.56791028,
-20.24857739,
8.98218301
],
[
-41.53884527,
20.08675916,
-23.67492518
],
[
17.68513584,
38.62805691,
14.65536787
],
[
44.53971828,
-41.87552957,
18.64996478
],
[
38.60261835,
-24.39468675,
-15.25371496
],
[
14.43739705,
17.32352346,
21.78419481
],
[
-42.62794317,
-29.43193281,
-31.2724296
],
[
-12.82256701,
28.90815962,
-23.03376751
],
[
20.30540837,
29.37187647,
39.60308659
],
[
14.2187688,
1.44945094,
7.06897359
],
[
-18.74000753,
-3.25212526,
2.0863688
],
[
-15.72330865,
-2.20475357,
-27.95482558
],
[
-15.78612178,
16.32437742,
-5.93188106
],
[
-29.09855088,
-30.05345203,
0.7028233
],
[
12.87664175,
23.43930288,
-12.91762618
],
[
18.34182523,
-24.78782461,
-16.72335729
],
[
17.01220779,
-3.77985173,
36.23416434
],
[
20.51583701,
-0.06635333,
9.12956097
],
[
-11.03469677,
17.05007189,
3.77667534
],
[
-21.67699011,
2.9354016,
7.13996537
],
[
4.64489897,
2.16642089,
-5.99426017
],
[
-3.10921841,
1.91314656,
-14.03596162
],
[
2.21463947,
-5.93921997,
12.11870805
],
[
8.33106951,
-13.56222609,
-5.13928767
]
] |
[] | null | null | null | null | null | null | 63.915316
| 32.521958
| null |
CO_7366034439872156416119496
|
7366034439872156416119496923860023879028415793019661240845279215025298164126073683876682177689595208511482327644977316288329212804287100830407319237373822
|
8654237569360845150494336630350508565646076797573713072488890073520511157801047039205405866860327019789276965466902333446482647281211943995317447620924566
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.78915401,
6.628451,
1.21156798
],
[
3.82701998,
2.80533302,
1.20530898
],
[
0.02038502,
6.64238498,
1.21511897
],
[
-0.04403099,
2.96956699,
1.18065398
],
[
5.6905192,
2.91328523,
3.63120783
],
[
5.68917223,
-0.96493979,
3.63834284
],
[
1.94759723,
2.84903221,
3.65163281
],
[
1.88771723,
-1.03040479,
3.70287182
],
[
3.66782103,
4.66621498,
0.69088202
],
[
3.68638499,
0.90289699,
0.79233101
],
[
0.05493098,
4.80879697,
0.75047298
],
[
0.05614401,
0.968619,
0.83626299
],
[
5.83505222,
4.76042123,
4.05364082
],
[
5.89310725,
1.02470322,
4.03939781
],
[
1.82296525,
4.68382621,
4.13380282
],
[
1.79688221,
0.92289221,
4.09853379
],
[
3.78619221,
2.84140825,
3.13818784
],
[
3.7549182,
-1.0076998,
3.24349982
],
[
-0.0068348,
2.77974021,
3.1458598
],
[
0.04953723,
-1.04800676,
3.1647438
],
[
5.668699,
6.61535101,
1.66698798
],
[
5.68771599,
2.92811701,
1.62842001
],
[
1.90705098,
6.656931,
1.59445699
],
[
1.869025,
3.00989299,
1.661609
]
] |
[
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_4849"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6223270806994110753186286
|
6223270806994110753186286000236830350059485493510274176404993563867102370905681161491009018492907028786964778480673946359410151458144464997007055924547114
| 2025-04-16T18:23:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.575513
|
[
[
28.22976752,
17.87162989,
53.61696073
],
[
79.55114117,
-35.69445344,
26.31499753
],
[
22.35820893,
-26.57412067,
0.61459256
],
[
20.06869461,
-38.04801901,
42.62595619
],
[
-33.33615826,
-8.15310405,
37.51522061
],
[
-73.27518764,
-46.85008876,
-12.99233994
],
[
-32.48392132,
-35.17724282,
35.78091408
],
[
13.54275525,
25.20638716,
-52.65810659
],
[
-8.91970594,
8.51604571,
-36.42047662
],
[
-7.41329803,
-25.70675774,
57.23141213
],
[
18.3794866,
27.8975048,
9.53822347
],
[
-37.45777357,
-4.46062264,
33.24635334
],
[
7.11402993,
43.73264979,
-59.03970451
],
[
4.33318438,
31.69602244,
12.03648721
],
[
-12.80760184,
36.73407315,
-23.92166497
],
[
29.26443367,
3.58736845,
25.44513686
],
[
12.24843398,
-42.46617393,
-48.24240749
],
[
-6.18599459,
-19.08512954,
42.8214896
],
[
23.39423239,
-16.70746856,
-43.6527305
],
[
-32.36288481,
31.99161048,
-16.80956596
],
[
-6.31475506,
-48.75818408,
-29.71659275
],
[
17.79064037,
-20.18578521,
-13.90563405
],
[
-22.95454101,
17.83912507,
-40.55996055
],
[
5.60549518,
11.2766928,
3.81574273
],
[
16.51071773,
-0.03819989,
21.33778005
],
[
7.52769497,
25.12429204,
29.93026064
],
[
5.82263333,
-49.07701363,
26.27922544
],
[
0.3005484,
-14.47540102,
-14.13561026
],
[
27.85866109,
27.87410899,
-34.90675048
],
[
14.96689335,
1.23864433,
-41.9676363
],
[
-4.69110961,
8.98349841,
9.52324441
],
[
-18.84577112,
-36.68775747,
24.20025187
],
[
-20.13082909,
53.63401764,
-34.68383345
],
[
-1.64223463,
53.14819943,
8.59986168
],
[
13.638766,
21.27472909,
11.63417721
],
[
-12.69546453,
-13.47366663,
-2.13819752
],
[
7.17133684,
27.23950681,
-19.68377051
],
[
-5.16590177,
9.8232611,
-12.03608149
],
[
-32.17918918,
-5.2888273,
3.35622378
],
[
10.04506574,
-10.06209489,
-21.93511977
],
[
-50.28101923,
35.90095711,
4.40635906
],
[
5.52058776,
34.81413326,
-25.91377217
],
[
17.06000649,
-27.01710054,
13.68861481
],
[
20.13577558,
-17.36126864,
44.21832106
],
[
24.27076093,
15.34307906,
1.04600731
],
[
-33.56660333,
-29.39903615,
6.49612793
]
] |
[] | null | null | null | null | null | null | 91.076655
| 45.572536
| null |
CO_9245743321895041221217807
|
9245743321895041221217807422989330187006345649101917297937328601423575430061167923895785855096210101048931211111829287289196563337541512852210444878471366
|
10718434261410199215466063774398094591954622031803901399938407640443196806559999379802421226075760667331489532300347140271454426088693016442151680661969404
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.36999902,
6.98967602,
6.83199803
],
[
4.39738299,
6.80994398,
2.311608
],
[
4.42011999,
2.27647999,
7.12321803
],
[
4.43655899,
2.70682101,
2.01350203
],
[
1.47909598,
6.99005502,
7.036918
],
[
1.58275698,
7.16832203,
2.18976499
],
[
1.493117,
2.41355601,
6.76317699
],
[
1.41421599,
2.01655898,
2.66858197
],
[
2.99323597,
4.62968699,
4.72071399
],
[
2.92936899,
4.867357,
9.08789498
],
[
2.95949701,
9.20734098,
4.66910498
],
[
3.05534101,
0.14486402,
9.28813603
],
[
0.04646298,
4.58794998,
4.75591402
],
[
0.04242202,
4.52665401,
9.15951701
],
[
5.87744,
9.12082801,
4.878093
],
[
5.88574401,
9.20971302,
9.171594
],
[
4.35534203,
5.68673399,
5.65584698
],
[
4.49575201,
5.47693601,
0.718181
],
[
4.32238301,
0.84303598,
5.73801497
],
[
4.57937302,
0.89555301,
1.05641602
],
[
1.56953099,
5.74711799,
5.66695298
],
[
1.43219299,
5.64695601,
0.81957602
],
[
1.48067599,
0.802889,
5.71828799
],
[
1.52735398,
0.76748402,
1.18650599
],
[
4.360175,
8.51577399,
8.29779901
],
[
4.33286501,
8.27748998,
3.71230001
],
[
4.398523,
3.92010501,
8.12160902
],
[
4.50448502,
3.84267902,
3.794358
],
[
1.41569398,
8.18633602,
8.67427602
],
[
1.386732,
8.31271,
3.90726098
],
[
1.59216999,
3.74211598,
8.25882399
],
[
1.51379799,
3.86757501,
3.77327102
],
[
3.04954202,
6.08678797,
7.87990599
],
[
2.98239498,
5.75933299,
3.045109
],
[
2.853168,
1.34869501,
7.89806603
],
[
3.11836999,
1.67271399,
3.25090899
],
[
5.88255201,
5.98270601,
7.85126099
],
[
0.03442002,
6.03883398,
3.31395702
],
[
0.12846402,
1.50650402,
7.961104
],
[
2.849257,
8.03491301,
6.25262498
],
[
3.17531301,
7.69890001,
1.30573698
],
[
3.01936997,
3.091927,
6.03271802
],
[
5.889431,
8.02084499,
6.25566801
],
[
5.85240801,
7.84313901,
1.31202599
],
[
5.797257,
3.09920801,
5.97908299
],
[
0.258477,
3.30012999,
1.44634303
]
] |
[
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_7286"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6236582985096517879858885
|
6236582985096517879858885901472102023834883808029767829772238380676149215613333585225112065778252602388151332041273356062383913862694174986172367676539623
| 2025-04-16T17:55:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.14524
|
[
[
-15.9348916,
-30.78491123,
81.33871752
],
[
-2.55674618,
4.04811899,
-99.68670667
],
[
-4.9177489,
2.91523796,
-17.56244814
],
[
0.92558659,
18.78500102,
33.54059115
],
[
-40.58144639,
12.56628446,
-40.8851641
],
[
-14.86029029,
6.96810044,
0.28265882
],
[
22.18492383,
28.32336435,
-118.2670299
],
[
35.85448061,
-18.13043112,
98.16855896
],
[
14.81219743,
10.04328856,
-4.40490379
],
[
2.81674363,
-9.00590073,
13.50626234
],
[
-2.16094977,
13.29295827,
9.14111873
],
[
46.38699451,
0.00759089,
-25.03252136
],
[
-3.07135431,
-24.78446645,
17.48766417
],
[
-28.18960841,
0.90580092,
-26.79812235
],
[
0.61769193,
10.56818123,
6.45953732
],
[
3.31484043,
9.28867846,
-0.18461211
],
[
6.29744617,
-3.37598142,
-0.61243088
],
[
8.35803354,
13.57516238,
19.63129118
],
[
-14.75562523,
0.53480659,
29.32869499
],
[
12.3259535,
-7.60937702,
-10.42002693
],
[
-38.51341507,
-44.54907247,
46.8869874
],
[
-1.52896424,
-18.77938295,
20.1207334
],
[
13.17614768,
25.19694916,
-32.03884972
]
] |
[] | null | null | null | null | null | null | 123.61826
| 42.372953
| null |
CO_8967303406891395759117353
|
8967303406891395759117353745329183908085296430204506445389857513926085671844076606257352317335435433135175988829479674410428335776589499109668779535699032
|
5641054843517536887788546416331796331828885318171787943524750733324539368373479333452121143979921385765969707438769156054400892688631160024585561059457599
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.88394203,
3.20405299,
3.44499401
],
[
3.43714298,
2.28111199,
5.92645102
],
[
4.32071701,
2.13372602,
1.460938
],
[
0.74860398,
3.492724,
7.76863102
],
[
2.04318702,
0.13620297,
1.48145298
],
[
3.23201398,
5.13231002,
8.01514898
],
[
0.78121501,
0.534582,
5.97699698
],
[
4.50094298,
4.97493402,
3.256001
],
[
1.75879102,
1.85044701,
4.78133601
],
[
3.578884,
3.56256502,
4.46961399
],
[
4.78349003,
2.90250203,
9.12069
],
[
3.39530601,
0.65163199,
0.305499
],
[
1.56744598,
4.83511402,
8.98366702
],
[
4.45093499,
0.795133,
4.82418598
],
[
1.01440998,
4.63388199,
4.36204099
],
[
0.22436703,
3.364828,
2.40899497
],
[
5.124813,
2.10167502,
6.78746803
],
[
2.51995402,
1.86246801,
2.08697199
],
[
2.57448299,
3.56896003,
6.992777
],
[
0.20693799,
0.67638002,
2.05778702
],
[
4.97310302,
4.92210801,
6.97917
],
[
2.49569098,
0.91138197,
6.91584701
],
[
2.955408,
4.293501,
2.29845001
]
] |
[
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_2682"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6236504729935833092334425
|
6236504729935833092334425578321969719574813171831228716211040658344710757688406100201085944193013741729660241882115153215005671062746436600902452223911890
| 2025-04-16T15:42:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.166972
|
[
[
8.15976458,
-71.55923954,
20.38817506
],
[
-8.15976458,
71.55923954,
-20.38817506
],
[
-31.28178379,
-27.33998812,
11.13375764
],
[
31.28178379,
27.33998812,
-11.13375764
],
[
8.15976458,
-71.55923954,
-20.38817506
],
[
-8.15976458,
71.55923954,
20.38817506
],
[
31.28178379,
27.33998812,
11.13375764
],
[
-31.28178379,
-27.33998812,
-11.13375764
],
[
47.9334916,
58.10809414,
-24.84839879
],
[
-47.9334916,
-58.10809414,
24.84839879
],
[
-1.2464872,
-22.12829558,
40.1919886
],
[
1.2464872,
22.12829558,
-40.1919886
],
[
-47.9334916,
-58.10809414,
-24.84839879
],
[
47.9334916,
58.10809414,
24.84839879
],
[
1.2464872,
22.12829558,
40.1919886
],
[
-1.2464872,
-22.12829558,
-40.1919886
],
[
16.55003709,
66.92627631,
63.26413804
],
[
-16.55003709,
-66.92627631,
-63.26413804
],
[
25.32701795,
49.23026843,
31.04446812
],
[
-25.32701795,
-49.23026843,
-31.04446812
],
[
16.55003709,
66.92627631,
-63.26413804
],
[
-16.55003709,
-66.92627631,
63.26413804
],
[
-25.32701795,
-49.23026843,
31.04446812
],
[
25.32701795,
49.23026843,
-31.04446812
]
] |
[] | null | null | null | null | null | null | 93.570195
| 66.687562
| null |
CO_1437038300088514269370983
|
1437038300088514269370983321184444725148361654897718790920819668722935529502735207952916029354361141588746981064191106226992811199799694383941537093081192
|
7658758472692399251063905619026699846856465010941854928034766239643879988225899116765459393230732265819675331387060668221388215890053741512250355403937534
|
[
[
6.06999649,
0,
0
],
[
2.48476377,
5.96335275,
0
],
[
0,
0,
11.09685204
]
] |
[
[
3.67255054,
3.53387743,
4.11685296
],
[
4.88220982,
2.42947549,
6.9799992
],
[
6.24727585,
2.42947752,
1.43152876
],
[
2.30748455,
3.53387564,
9.66532346
],
[
2.43016877,
0.55220103,
1.43157324
],
[
6.12459162,
5.41115207,
9.66527898
],
[
1.06510264,
0.55219884,
6.97995466
],
[
7.48965775,
5.41115426,
4.11689744
],
[
2.79611976,
2.09979794,
5.66263867
],
[
5.75864053,
3.86355499,
5.43421349
],
[
1.98877915,
2.09982204,
0.11424832
],
[
6.56598129,
3.86353099,
10.98260348
],
[
4.51625874,
0.88187847,
0.11421229
],
[
4.03850161,
5.08147445,
10.98263951
],
[
5.32359943,
0.88185442,
5.66267464
],
[
3.23116082,
5.08149858,
5.43417746
],
[
1.73191122,
3.62724936,
2.9975366
],
[
6.82284908,
2.33610357,
8.09931556
],
[
4.22891376,
2.33604807,
2.55092478
],
[
4.32584653,
3.62730486,
8.5459272
],
[
0.48952942,
0.64557278,
2.5508893
],
[
8.06523094,
5.31778014,
8.54596262
],
[
3.08346474,
0.64562834,
8.09935092
],
[
5.47129555,
5.31772459,
2.99750118
]
] |
[
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_3211"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6229421793946886758812993
|
6229421793946886758812993166464099765846022236972197890664943215209695533847957573799438340316778889119999344634938173269503171506799303427989988466030767
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.010533
|
[
[
29.81617854,
8.42554799,
-30.37116237
],
[
17.68465991,
24.45231557,
-6.22252941
],
[
-40.33097783,
17.83223352,
-10.82582816
],
[
-7.26028814,
12.54649172,
-3.40218272
],
[
24.83271306,
7.05599539,
6.61489066
],
[
-7.3456644,
-46.54707066,
3.10623087
],
[
-24.11745715,
21.74467272,
-10.12136075
],
[
40.45873066,
-32.8060674,
11.06749547
],
[
29.39693026,
7.96182434,
-3.6195168
],
[
-53.50585202,
-1.18189716,
14.8610669
],
[
9.07988685,
7.44987476,
-3.52032966
],
[
12.614601,
-25.77104682,
0.35424517
],
[
-25.96916911,
0.59402347,
12.35053164
],
[
15.93328259,
51.57159731,
24.23785692
],
[
-19.3249356,
-11.08356597,
-14.63520424
],
[
-5.06004023,
-2.09294525,
-14.98134776
],
[
-11.58182359,
-26.31779622,
3.609183
],
[
-1.34798295,
11.47741758,
-7.82812446
],
[
-13.57166409,
2.38982066,
-31.33536872
],
[
18.61256926,
7.32397584,
33.40303623
],
[
5.87071912,
-34.2297927,
14.45045226
],
[
21.18320305,
12.61935156,
12.22478647
],
[
-16.06760507,
-13.41497439,
0.58317211
]
] |
[] | null | null | null | null | null | null | 59.169019
| 32.84877
| null |
CO_1160685377935804625506594
|
11606853779358046255065948766967994637874532862760381764351486469571632099792784576098940105630165442470608355524492070541306452638452179440036968122328399
|
3974875414044822186314307220007879090420315207929351006807111611347229900420153387223229267110248728307509545576511782393007914463116550577917205413533870
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.33586799,
6.98154399,
2.20814199
],
[
4.56009102,
2.27117901,
2.40714201
],
[
1.40115002,
6.98040801,
2.31484101
],
[
1.50912599,
2.359993,
2.32608401
],
[
2.91381398,
4.47502102,
0.15258498
],
[
2.93254199,
0.29815,
0.004147
],
[
0.03876001,
4.58861003,
0.01366002
],
[
5.86292203,
9.25784698,
4.49910102
],
[
4.25708799,
5.52903399,
0.92009001
],
[
4.70847301,
0.95169099,
0.86113199
],
[
1.42515398,
5.49448999,
0.96916601
],
[
1.54977601,
1.14070602,
0.86083401
],
[
4.60277102,
8.43163201,
3.52196501
],
[
4.35704201,
3.46830803,
3.81812901
],
[
1.70094502,
8.45292001,
3.75756298
],
[
1.48532699,
3.70100102,
3.83278103
],
[
3.03884301,
1.45719402,
3.20120798
],
[
0.00427501,
5.97055901,
3.29005298
],
[
0.167519,
1.45373902,
3.32818898
],
[
2.87453898,
7.76691003,
1.293243
],
[
3.01094701,
3.35254198,
1.53780899
],
[
5.85301101,
7.72310198,
1.26129699
],
[
0.06609397,
3.34339298,
1.54608802
]
] |
[
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_1015"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6232539246518412551854134
|
6232539246518412551854134285713533124060603773662114438994990631751789959973476231264726621718992472081599814631185022761641629287917052537689119024814627
| 2025-04-16T20:38:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.605694
|
[
[
-0.38721884,
7.74396563,
-7.8219257
],
[
0.38721884,
-7.74396563,
7.8219257
],
[
-0.33137427,
-7.73600385,
7.83426008
],
[
0.33137427,
7.73600385,
-7.83426008
],
[
-0.3783267,
7.32241554,
7.82532576
],
[
0.3783267,
-7.32241554,
-7.82532576
],
[
0.33277348,
7.31396396,
7.82035152
],
[
-0.33277348,
-7.31396396,
-7.82035152
],
[
-14.98404142,
-13.55024845,
-1.48282326
],
[
14.98404142,
13.55024845,
1.48282326
],
[
14.99316458,
-13.56985208,
-1.47477059
],
[
-14.99316458,
13.56985208,
1.47477059
],
[
15.0028336,
13.56015503,
-1.47392404
],
[
-15.0028336,
-13.56015503,
1.47392404
],
[
-14.99689363,
13.56455593,
-1.4676344
],
[
14.99689363,
-13.56455593,
1.4676344
],
[
-5.49139185,
3.39466857,
-3.53766658
],
[
5.49139185,
-3.39466857,
3.53766658
],
[
-5.49255323,
-3.40456835,
3.53758277
],
[
5.49255323,
3.40456835,
-3.53758277
],
[
-5.48729899,
3.40281947,
3.53498708
],
[
5.48729899,
-3.40281947,
-3.53498708
],
[
5.50029134,
3.39929315,
3.53970254
],
[
-5.50029134,
-3.39929315,
-3.53970254
]
] |
[] | null | null | null | null | null | null | 20.276471
| 12.834157
| null |
CO_1608770689342830013786401
|
1608770689342830013786401397287958444480883927238118992641008212066912107173259542075699160774115078043662117059435820064115956811590866750934720799331096
|
8277519472376151299286728394195921482806745636808275448659660910449986317673921328879984339412272082431331101018248536266450177468544555907683826045310086
|
[
[
5.02047993,
0,
0
],
[
0.00002752,
5.34330886,
0
],
[
0,
0,
8.98555514
]
] |
[
[
1.81969881,
3.16643989,
3.33357693
],
[
3.20080864,
2.17686902,
5.65197846
],
[
4.32985088,
2.17687086,
1.15916486
],
[
0.69065656,
3.16643826,
7.82639064
],
[
1.81968515,
0.49478556,
1.15920089
],
[
3.20082229,
4.84852351,
7.8263546
],
[
0.69064291,
0.49478357,
5.65194243
],
[
4.32986454,
4.8485255,
3.33361297
],
[
1.58902328,
1.88146993,
4.5852601
],
[
3.43148416,
3.46183903,
4.40029529
],
[
0.92126541,
1.88149146,
0.09251133
],
[
4.09924209,
3.46181751,
8.89304381
],
[
3.43147051,
0.79018455,
0.09248217
],
[
1.58903694,
4.55312437,
8.89307296
],
[
4.09922843,
0.79016303,
4.58528926
],
[
0.92127897,
4.55314594,
4.40026614
],
[
0.18242237,
3.25010336,
2.42722267
],
[
4.83808508,
2.09320556,
6.55833272
],
[
2.69266635,
2.09315576,
2.06558359
],
[
2.32784109,
3.25015316,
6.91997164
],
[
0.18240871,
0.57844887,
2.0655549
],
[
4.83809874,
4.76486004,
6.92000034
],
[
2.32782744,
0.57849867,
6.55836137
],
[
2.69268001,
4.76481024,
2.42719397
]
] |
[
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_4573"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6237073162932452925450197
|
623707316293245292545019792720898748061045590373432696125203035360057459454940515225742721001765921147038500267127101218721096559511913667319937752058583
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,077.218087
|
[
[
-0.24275876,
0.39129783,
-0.13452547
],
[
-0.34107812,
-0.01719705,
-0.02332587
],
[
-0.03111268,
0.11849688,
-0.1649595
],
[
-0.2316274,
-0.03160249,
0.03461098
],
[
0.4744912,
0.00314836,
0.4533621
],
[
-0.37473045,
-0.3351591,
-0.14866505
],
[
0.333592,
0.61480263,
-0.41710728
],
[
0.12347112,
0.6125498,
0.48543344
],
[
0.18390543,
0.5095079,
0.27385049
],
[
0.49058972,
0.07076076,
-0.53829074
],
[
0.22572253,
-0.14575452,
0.63708576
],
[
-0.19323866,
-0.06252632,
0.0852432
],
[
0.08225594,
-1.08238132,
-0.07754021
],
[
-0.10095016,
0.64008717,
-0.04215996
],
[
-0.12871149,
-0.18988051,
0.1779026
],
[
-0.17164806,
0.21085532,
0.25190288
],
[
-0.45483832,
0.10229331,
-0.11975622
],
[
-0.21437456,
-0.02697084,
0.29590287
],
[
0.44925536,
-0.34650027,
0.15990825
],
[
0.03812288,
-0.46429754,
-0.28436579
],
[
0.37791391,
-0.37304443,
-0.14762966
],
[
-0.29425168,
-0.19847903,
-0.75686293
]
] |
[] | null | null | null | null | null | null | 1.088268
| 0.548596
| null |
CO_1243890310867425615595267
|
12438903108674256155952678904605831581177285317556953677961968807232734054568319579488751887849103149060694871856968669054997178211426888975735195792555356
|
7007299057439147983917473564126622831015727826582023962122931180552116278223032255587669682061738040246177071265706744038342192516371714267380931226693724
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.90825694,
3.41265743,
3.31518169
],
[
3.42563915,
2.27205428,
5.92668663
],
[
4.46139404,
2.25102642,
1.13474948
],
[
0.7430861,
3.27615811,
8.09188659
],
[
1.80871738,
0.62281642,
1.24231701
],
[
3.18860509,
4.98601412,
8.13704544
],
[
0.81100038,
0.57653957,
5.76945125
],
[
4.46449486,
4.94109176,
3.50016814
],
[
3.46814393,
3.50216423,
4.53279324
],
[
0.94948242,
1.96369195,
0.15231903
],
[
4.13501197,
3.61014551,
9.13294597
],
[
3.55660787,
0.82544464,
0.07839464
],
[
1.53867227,
4.75799625,
9.09570223
],
[
4.30470651,
0.8390541,
4.70773003
],
[
0.93660526,
4.59321327,
4.58948877
],
[
0.16954587,
3.30756471,
2.50405014
],
[
5.10087001,
1.99974777,
6.82159745
],
[
2.73687764,
2.08430128,
2.17687631
],
[
2.3370715,
3.3813229,
7.06006616
],
[
0.19315827,
0.52875963,
2.18183825
],
[
2.4716292,
0.65088954,
6.67655475
],
[
2.77374339,
4.86839263,
2.47257294
]
] |
[
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_2175"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6216031332800152041227311
|
6216031332800152041227311990870718490055929740831758452549771212033816097001842442424653024978109759721969643723521667804787728581836973972547431755283930
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.704938
|
[
[
-12.47614375,
-0.10668714,
71.6874683
],
[
-15.68010622,
26.68020616,
-80.91124869
],
[
33.93774486,
-2.10353075,
-9.0023257
],
[
15.26690296,
7.66979038,
20.63006632
],
[
-4.83120417,
-11.84212907,
-30.96872604
],
[
-57.36205454,
24.30145374,
21.13651648
],
[
1.89315817,
-11.37707614,
-87.4499774
],
[
17.86324824,
-20.18773708,
82.89915119
],
[
-24.64456782,
-12.18890227,
12.51772983
],
[
13.51669382,
11.25301726,
-18.04751068
],
[
-15.6823381,
-13.51041126,
10.53665575
],
[
3.2615355,
-22.77090851,
-42.00251314
],
[
9.87307481,
-2.34823431,
22.9885713
],
[
-7.95227423,
5.89790683,
-4.98097455
],
[
5.3399145,
-5.79833493,
19.94629372
],
[
3.0891179,
0.66933207,
-4.39021835
],
[
11.08329331,
8.86812186,
18.47446876
],
[
1.76052171,
31.92487238,
1.72961883
],
[
-19.90510656,
-12.99820998,
27.94312088
],
[
16.37392554,
4.61504563,
-19.64508082
],
[
18.27787874,
-4.67001562,
6.56855402
],
[
3.14233902,
-12.61105399,
21.71486129
],
[
3.85446045,
10.63348502,
-41.37450156
]
] |
[] | null | null | null | null | null | null | 88.207259
| 38.773327
| null |
CO_5656052671484246391412023
|
5656052671484246391412023305486167541736323415681934977911502063510309317654925733366397401751387568367734111954208302182003721779127192748135146392074639
|
3480248403056239754367878181940630848180763133222378593280331537656514227381361631634034245948000547112673549791803848944370263917957155456662844105534148
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.82041001,
3.16547698,
3.40086798
],
[
3.39573999,
2.19899098,
5.88172099
],
[
4.31262599,
2.09566097,
1.42564299
],
[
0.91381503,
3.36996297,
7.76540298
],
[
1.92223901,
0.26658299,
1.36244801
],
[
3.38532599,
5.19996998,
7.91939102
],
[
0.72573601,
0.58122802,
5.91383099
],
[
4.46557901,
4.97980399,
3.37837102
],
[
1.70409902,
1.90656298,
4.763298
],
[
3.46172501,
3.52204301,
4.56837498
],
[
0.29497398,
2.66661899,
0.023457
],
[
3.41684601,
0.90546302,
0.25485399
],
[
1.70720302,
4.80820303,
8.95899402
],
[
4.251182,
0.76599598,
4.788332
],
[
0.91345598,
4.743501,
4.39955098
],
[
0.084369,
3.34337399,
2.54364402
],
[
5.03468401,
2.076696,
6.76592998
],
[
2.57703198,
1.808583,
2.26954603
],
[
2.72832799,
3.599625,
7.05085801
],
[
0.114717,
0.62367799,
2.09254301
],
[
5.02004099,
4.80277002,
7.12061998
],
[
2.38295099,
0.882605,
6.88965199
],
[
2.77523802,
4.572496,
2.46835802
]
] |
[
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_2600"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6216304335164959361552999
|
6216304335164959361552999470283619926328420288892468761287576553552498754798703953724223372050376143979804444183813491360752168958474041202519442148534599
| 2025-04-16T20:25:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,947.340054
|
[
[
32.11361953,
9.28286447,
-9.40534918
],
[
-32.11361953,
-9.28286447,
9.40534918
],
[
-44.00930551,
-24.23601008,
44.05851077
],
[
44.00930551,
24.23601008,
-44.05851077
],
[
32.11685877,
9.27667279,
9.36085258
],
[
-32.11685877,
-9.27667279,
-9.36085258
],
[
44.0132166,
24.21163494,
44.09903342
],
[
-44.0132166,
-24.21163494,
-44.09903342
],
[
-51.22161997,
-39.60831281,
-11.92063501
],
[
51.22161997,
39.60831281,
11.92063501
],
[
49.21843066,
-44.00785732,
-4.8173514
],
[
-49.21843066,
44.00785732,
4.8173514
],
[
51.23012761,
39.61248268,
-11.92223721
],
[
-51.23012761,
-39.61248268,
11.92223721
],
[
-49.20593519,
43.99772679,
-4.81505666
],
[
49.20593519,
-43.99772679,
4.81505666
],
[
-25.90281578,
-13.93394804,
-36.91320026
],
[
25.90281578,
13.93394804,
36.91320026
],
[
-2.07238297,
-36.04627081,
-17.12503762
],
[
2.07238297,
36.04627081,
17.12503762
],
[
-25.89348962,
-13.92394323,
36.92293214
],
[
25.89348962,
13.92394323,
-36.92293214
],
[
2.08371705,
36.03877081,
-17.14416532
],
[
-2.08371705,
-36.03877081,
17.14416532
]
] |
[] | null | null | null | null | null | null | 66.843782
| 53.458063
| null |
CO_2453215208977392462427130
|
2453215208977392462427130013025906860062808723763087739493979215985397884195024044377277741019090530089078126944641270851774425785229207367724225494735455
|
5911752403679209372896811120385596894880268480437402559971697735253072731801993029644323530126305544068217240892109917483062914304383977653210627132159306
|
[
[
4.76764181,
0,
0
],
[
0.50618191,
5.0489022,
0
],
[
0,
0,
8.54374146
]
] |
[
[
2.02800383,
2.9919748,
3.16966722
],
[
3.24582004,
2.05692745,
5.37407453
],
[
4.31800237,
2.05692916,
1.10216953
],
[
0.95582151,
2.99197333,
7.44157237
],
[
1.77491297,
0.46752374,
1.1022038
],
[
3.4989109,
4.5813787,
7.44153809
],
[
0.70273058,
0.46752188,
5.3740403
],
[
4.57109324,
4.58138051,
3.16970149
],
[
1.68722405,
1.77780431,
4.35980598
],
[
3.58659982,
3.27109799,
4.18393577
],
[
1.05309737,
1.77782473,
0.08796261
],
[
4.22072655,
3.27107761,
8.45577894
],
[
3.33350895,
0.74664673,
0.08793491
],
[
1.94031491,
4.30225556,
8.45580664
],
[
3.96763568,
0.74662636,
4.35983373
],
[
1.30618814,
4.30227594,
4.18390807
],
[
0.48110797,
3.07102864,
2.30787777
],
[
4.79271585,
1.97787365,
6.23586398
],
[
2.75533857,
1.97782663,
1.96402027
],
[
2.51848529,
3.07107561,
6.57972138
],
[
0.2280171,
0.54657739,
1.96399296
],
[
5.04580671,
4.50232486,
6.57974865
],
[
2.26539443,
0.54662441,
6.23589124
],
[
3.00842944,
4.50227789,
2.30785051
]
] |
[
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_3110"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6216749289402569169676324
|
6216749289402569169676324721630835550235586215638524256824140199099344084305072269402165314616603246653508141215789354103487702896731275236971406826490984
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.12984
|
[
[
18.2427434,
28.77932922,
-0.20492242
],
[
32.46783667,
-16.43911015,
6.50660839
],
[
-21.26191171,
-49.75600057,
-29.23650445
],
[
-29.02110837,
77.21580097,
-6.29564124
],
[
-0.37553509,
6.84951975,
24.65797977
],
[
-14.2689115,
-4.16995307,
-20.62026424
],
[
11.92467182,
28.27288587,
5.357923
],
[
12.81751576,
-17.51373976,
10.87655862
],
[
-11.36031992,
-64.29056268,
-25.80054342
],
[
-0.32204811,
61.9533615,
-31.57544063
],
[
3.94602132,
-3.88462155,
-10.03839133
],
[
9.60298847,
-36.25199814,
4.85141652
],
[
10.8391631,
-1.16139094,
12.98027822
],
[
21.6783613,
-8.74812781,
32.29889642
],
[
0.43543061,
32.40060197,
3.45446614
],
[
-9.56655161,
10.46118633,
32.0441739
],
[
-40.21108174,
15.73641284,
-27.78928539
],
[
-18.40459645,
-11.1509898,
27.36670698
],
[
-16.56593262,
-26.02924641,
-0.61606197
],
[
48.26096185,
-2.73219296,
-5.81558803
],
[
-0.31810927,
-0.11596431,
-8.82657089
],
[
14.77179369,
-3.19856836,
-9.99201251
],
[
-49.2688041,
-3.19780589,
2.78702335
],
[
25.9574293,
-13.02883285,
13.62917399
]
] |
[] | null | null | null | null | null | null | 82.729316
| 37.890613
| null |
CO_2049772254101334048963421
|
2049772254101334048963421153691693257980279240678187842066370257618950762754629473105864017852430495348629224200076077693577485797707089495608944727845003
|
3540521249022590009929236164839997392131482104238017032359291191203182194206384992702596326934119181992136460967704411193823742039799758243066465539442452
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82915701,
6.54132102,
1.23885998
],
[
3.76102798,
2.790098,
1.167772
],
[
0.02591302,
6.80718702,
1.28195898
],
[
0.03395201,
2.86240902,
1.25259901
],
[
5.66057925,
2.91076423,
3.61968082
],
[
5.69331622,
-0.86623379,
3.65629179
],
[
1.91182924,
2.72842324,
3.61563182
],
[
1.89562922,
-1.08371479,
3.62342279
],
[
3.840523,
4.761557,
0.83228802
],
[
3.81713998,
0.77508999,
0.81268698
],
[
0.02141099,
4.816676,
0.79647198
],
[
-0.11586399,
1.09855498,
0.80624297
],
[
5.55508523,
4.84759625,
4.10173383
],
[
5.64319324,
1.03219325,
3.89013082
],
[
2.0045112,
4.61978222,
3.96042683
],
[
1.88967624,
0.85411124,
3.98848879
],
[
3.81773223,
2.66629122,
3.28826483
],
[
3.82989823,
-0.87777578,
3.1322638
],
[
0.04986924,
3.06966224,
3.1697748
],
[
-0.05435778,
-0.93050178,
3.2890278
],
[
5.76594098,
6.66344301,
1.677357
],
[
5.60582301,
2.93648298,
1.65096999
],
[
1.96395998,
6.678772,
1.64492801
],
[
1.883471,
2.86854298,
1.53965603
]
] |
[
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_5361"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6218959662918742118773666
|
6218959662918742118773666298733902928941392728389761965375731048114194406826820466997828659352689546289204586014066772841140783640519547447924202206789075
| 2025-04-16T16:09:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.390074
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
3.83124669,
-16.48877011,
-16.79789608
],
[
-3.83124669,
16.48877011,
16.79789608
],
[
-3.85763683,
16.6005436,
-16.90969052
],
[
3.85763683,
-16.6005436,
16.90969052
]
] |
[] | null | null | null | null | null | null | 24.00827
| 15.952091
| null |
CO_1233464110644326229362039
|
12334641106443262293620390007171625104302980435206197735458923288791005113971192718144876706338560684585102570476557322089434403224762790770174057363947961
|
6030247350512594848253237248913419169802422475611429143216020798151363284354714710867423893564626470839773715218669673921060859633820459776997210483037263
|
[
[
3.20515884,
0,
0
],
[
0.25094361,
5.01572977,
0
],
[
-0.00000139,
-0.00006518,
5.02357461
]
] |
[
[
1.72805041,
2.50783213,
2.51178719
],
[
0,
0,
0
],
[
1.65148427,
0.97747903,
0.97902063
],
[
1.80461649,
4.03818523,
4.04455369
],
[
0.07656545,
1.53032668,
3.49080884
],
[
0.17437665,
3.4853378,
1.53276548
]
] |
[
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_1198"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6218067975625116959895299
|
6218067975625116959895299906195330304548006743872137251790507826417618034635698817459766067007977238547042204342954223006657190684182717522957060738570990
| 2025-04-16T15:44:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,935.78603
|
[
[
-0.81507244,
-0.78623354,
1503.27665463
],
[
0.81507244,
0.78623354,
-1503.27665463
],
[
0.79428648,
0.69964011,
-1319.57523171
],
[
-0.79428648,
-0.69964011,
1319.57523171
],
[
-0.0405017,
0.02674008,
-29.48021452
],
[
0.0405017,
-0.02674008,
29.48021452
]
] |
[] | null | null | null | null | null | null | 1,503.277081
| 950.777664
| null |
CO_6733121654755439926063371
|
6733121654755439926063371062621168314505397229595843489667720196268589894991763523306636607314541753195527838964486535758342658273222361383982251085115068
|
4005532824369250654283613739567606068016253995801099629089600564111464251944465713744574434905341481112030046857953429892964327010101589158936371572380670
|
[
[
5.4042735,
0,
0
],
[
-0.00000706,
2.31611737,
0
],
[
-2.70216775,
-1.15814247,
5.86484255
]
] |
[
[
-0.00023092,
1.73715995,
1.46621058
],
[
2.70232935,
-0.579185,
4.39863186
],
[
0.00005742,
0.57901515,
0.95533492
],
[
2.70204084,
0.57895975,
4.90950758
],
[
-0.00002259,
-0.57905707,
3.8877562
],
[
2.7021208,
1.73703191,
1.9770863
]
] |
[
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_7055"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6221571152698187221246489
|
6221571152698187221246489182815967387536447112815136009893658050610691790091613128532835655946968501114677439867666868657151509220510956424022764701615832
| 2025-04-16T16:00:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.770049
|
[
[
69.60961421,
-11.4870164,
-65.22032622
],
[
55.64875111,
-76.41041823,
35.34062107
],
[
-36.58364507,
-28.70463641,
17.76750362
],
[
-23.62106051,
2.74039964,
-19.80396048
],
[
-101.41533201,
66.86752121,
80.64594802
],
[
-5.37477718,
8.43311112,
-5.71368629
],
[
-1.93264543,
12.01353223,
2.76089199
],
[
-19.16305452,
42.50054,
8.99560203
],
[
-6.13135331,
-30.07707858,
19.47214538
],
[
40.2664365,
52.94970652,
10.04225317
],
[
-46.35746308,
33.09528171,
13.61720316
],
[
4.4971923,
56.09425647,
19.09388181
],
[
92.26893808,
-74.8659152,
-60.80297593
],
[
22.36421884,
-7.19891639,
-16.40477237
],
[
33.94686095,
-15.65514331,
7.32992969
],
[
-85.35710208,
-27.6265017,
-16.10735818
],
[
23.06140312,
16.01681882,
28.57125844
],
[
20.25716884,
26.95283214,
-36.81208928
],
[
2.91227165,
-35.92629091,
16.5703893
],
[
-84.53593565,
44.69062936,
-52.30591833
],
[
29.48589571,
-36.2619888,
21.12454592
],
[
16.15363196,
-18.14071567,
-8.16109386
]
] |
[] | null | null | null | null | null | null | 145.808449
| 60.161434
| null |
CO_1103700506939698021879682
|
11037005069396980218796827652347010221668047608257148319551331642426551941690423926085411990170852731999285056169759981502868533774638144943079295818396266
|
4221642549829835381809736258899477340843999548743825814799722483545582108626980421047261864095458199363554106956774626687320367236965300279924412304827522
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.354442,
6.83582699,
2.53434902
],
[
4.43271801,
2.48708698,
2.21784599
],
[
1.53688001,
7.25728,
2.47337002
],
[
1.67178301,
2.26930599,
2.17452601
],
[
3.03125101,
4.56455903,
4.44377897
],
[
3.042004,
9.19708198,
4.52523502
],
[
5.809598,
4.58079402,
4.64070001
],
[
5.909481,
9.102205,
0.25233299
],
[
4.43324401,
5.680466,
0.921012
],
[
4.30864002,
0.74682902,
0.87348098
],
[
1.63195401,
0.89302101,
0.83784301
],
[
4.55483,
8.23121401,
3.75194899
],
[
4.30269598,
3.94506699,
3.562366
],
[
1.268569,
8.58166402,
3.660798
],
[
1.40984398,
3.888977,
3.69363397
],
[
3.023462,
6.33888902,
3.61026803
],
[
2.936709,
1.29713399,
3.06196102
],
[
5.89896201,
6.01175202,
3.419004
],
[
2.81489901,
7.93967502,
1.37184
],
[
3.22712999,
3.19879101,
1.25384702
],
[
5.82207198,
7.90972502,
1.51005798
],
[
5.92373799,
3.313106,
1.45107599
]
] |
[
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_638"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6228992630041859013172384
|
6228992630041859013172384241033632115142737334865460395539641457126209334778043726173260936775357838554011064970783917221046466496779481118206175416033864
| 2025-04-16T18:26:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,900.887056
|
[
[
-3.22592424,
-56.50172276,
7.73350611
],
[
3.22592424,
56.50172276,
-7.73350611
],
[
-9.84686671,
-40.69328274,
14.92483135
],
[
9.84686671,
40.69328274,
-14.92483135
],
[
-3.22592424,
-56.50172276,
-7.73350611
],
[
3.22592424,
56.50172276,
7.73350611
],
[
9.84686671,
40.69328274,
14.92483135
],
[
-9.84686671,
-40.69328274,
-14.92483135
],
[
47.32786111,
52.04665532,
-23.86366526
],
[
-47.32786111,
-52.04665532,
23.86366526
],
[
6.84549682,
-34.41577599,
50.71221711
],
[
-6.84549682,
34.41577599,
-50.71221711
],
[
-47.32786111,
-52.04665532,
-23.86366526
],
[
47.32786111,
52.04665532,
23.86366526
],
[
-6.84549682,
34.41577599,
50.71221711
],
[
6.84549682,
-34.41577599,
-50.71221711
],
[
17.22083123,
88.81287654,
82.37253033
],
[
-17.22083123,
-88.81287654,
-82.37253033
],
[
12.05312452,
59.59861359,
58.04008989
],
[
-12.05312452,
-59.59861359,
-58.04008989
],
[
17.22083123,
88.81287654,
-82.37253033
],
[
-17.22083123,
-88.81287654,
82.37253033
],
[
-12.05312452,
-59.59861359,
58.04008989
],
[
12.05312452,
59.59861359,
-58.04008989
]
] |
[] | null | null | null | null | null | null | 122.349981
| 73.988462
| null |
CO_1449646041393814008798724
|
1449646041393814008798724948384142555147795416088984255376210815391938968443663277206901922752310292109533670372379675448658762357867086767496393715811535
|
8641962184762825331160146473665421252576254382819728583938360835963275280561953488731737790918142807138448739039371426526770197637425494474839289198843926
|
[
[
6.74883799,
0,
0
],
[
3.38017205,
6.33775396,
0
],
[
0,
0,
12.49949415
]
] |
[
[
4.44921603,
3.75574713,
4.6372232
],
[
5.67979419,
2.58200699,
7.86227108
],
[
7.19752346,
2.58200925,
1.612474
],
[
2.93148697,
3.75574517,
10.88702035
],
[
2.75913026,
0.58687036,
1.61252414
],
[
7.36988008,
5.750884,
10.88697027
],
[
1.24140088,
0.58686793,
7.86222094
],
[
8.88760945,
5.75088637,
4.63727327
],
[
3.32626594,
2.23163096,
6.37839621
],
[
6.80274436,
4.10612321,
6.12109807
],
[
2.42863835,
2.23165647,
0.1286893
],
[
7.70037203,
4.10609775,
12.37080458
],
[
5.11265846,
0.9372462,
0.12864874
],
[
5.01635182,
5.4005079,
12.37084514
],
[
6.01028613,
0.93722074,
6.37843671
],
[
4.11872409,
5.40053345,
6.1210575
],
[
2.30121312,
3.85498118,
3.37642521
],
[
7.82779718,
2.48277299,
9.12306901
],
[
4.94376174,
2.48271379,
2.87336163
],
[
5.18524855,
3.85504038,
9.62613238
],
[
0.61112722,
0.68610417,
2.87332173
],
[
9.51788305,
5.65164993,
9.62617228
],
[
3.49516266,
0.68616336,
9.12310884
],
[
6.63384762,
5.65159074,
3.37638531
]
] |
[
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_3304"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6222204173177440663442833
|
6222204173177440663442833230179666982384676838867263546149466886200401319664874046906355356636497219046240324422382148178549891969846539928843029488437467
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.426637
|
[
[
38.41363337,
21.59232053,
59.0342685
],
[
-10.65106684,
-12.35427457,
48.30444401
],
[
-42.8846943,
20.28310428,
-20.99787719
],
[
10.59036667,
-36.82184211,
35.96814284
],
[
-38.40214526,
9.81404678,
15.49638256
],
[
-48.20508191,
-11.72351328,
-9.10905474
],
[
17.8426582,
-11.67136973,
-42.71834266
],
[
22.20125311,
10.04412123,
9.05074727
],
[
-27.09894341,
22.83681395,
20.29101708
],
[
-6.78038895,
-20.203542,
22.46813531
],
[
24.9079656,
-10.75599775,
-26.5206337
],
[
5.56752604,
-28.48404894,
0.67774147
],
[
16.79947734,
-39.75722957,
34.9883558
],
[
20.5959661,
40.34028276,
-22.75261294
],
[
-1.93736089,
35.72920428,
-39.49864521
],
[
-30.6415426,
-47.22218841,
-18.37491101
],
[
14.06462555,
31.01222916,
-28.0950532
],
[
-17.38018654,
-3.40937496,
-3.4610219
],
[
49.92330379,
10.19284207,
24.08066354
],
[
-29.76795261,
16.51278171,
-3.28260827
],
[
16.8991189,
4.69951222,
-50.08641646
],
[
14.57334976,
-30.5629319,
-8.87527927
],
[
1.37012648,
29.90906161,
3.41256523
]
] |
[] | null | null | null | null | null | null | 73.667363
| 44.535123
| null |
CO_7300805236176110956665978
|
7300805236176110956665978650496374046459203230757303223107639788828888958306802597129919788548041230179660807539806456317454272019049276891397841660943105
|
8950255154540558775920883094299276004910261444407971530548478039718218485611377007686971721860069962299981281361212994412195087840644282856144303849364398
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.73537198,
6.58576503,
1.10147102
],
[
3.805552,
2.77364001,
1.093185
],
[
0.04690802,
6.802531,
1.20852802
],
[
-0.061368,
2.96047699,
1.11763098
],
[
5.71096322,
2.9498872,
3.7491978
],
[
5.75955222,
-0.89750679,
3.5726358
],
[
2.04085324,
2.77928321,
3.7344808
],
[
1.89447323,
-1.05238379,
3.57049379
],
[
3.96211798,
4.62805701,
0.85812198
],
[
4.016347,
0.91142198,
0.59039703
],
[
-0.007757,
4.84034001,
0.992339
],
[
-0.18655498,
1.03791302,
0.78333299
],
[
5.67168123,
4.85198821,
3.9335668
],
[
5.59728722,
0.92850223,
4.13289983
],
[
1.50515224,
4.55721923,
4.1247668
],
[
1.94608024,
0.95662822,
4.10825081
],
[
3.80627523,
2.62440922,
3.60769083
],
[
3.74286921,
-1.08170677,
3.13614082
],
[
-0.0728748,
-0.94793479,
3.1345998
],
[
5.71755698,
6.58840901,
1.586401
],
[
5.69722102,
2.81140601,
1.940031
],
[
1.87534702,
-0.52001899,
1.63291002
],
[
1.88894799,
2.60654197,
1.728175
]
] |
[
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_6345"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6241779585675605819388760
|
624177958567560581938876062566443954336769084620598543509332986626598897884274988412378524356787202164617999015415533945555042755094784519663004349168220
| 2025-04-16T15:42:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.699811
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
12.38130853,
16.35179616
],
[
0,
-12.38130853,
-16.35179616
],
[
0,
-12.39977881,
16.37713676
],
[
0,
12.39977881,
-16.37713676
]
] |
[] | null | null | null | null | null | null | 20.54179
| 13.684076
| null |
CO_7141913218766234749410511
|
7141913218766234749410511255461017813879978307842804484260709386710366422673827404611740426307736902084279739552422694046050604482125654795952388212632640
|
12640492983428487810079619350500484865801914241883289853180863171655021479860666804822404463983791572429770068052639527537578347992041636420951074668921502
|
[
[
3.75301777,
0,
0
],
[
0,
4.34639491,
0
],
[
0,
-0.00006857,
5.23110534
]
] |
[
[
1.87650894,
2.17316299,
2.61555267
],
[
0,
0,
0
],
[
1.87650894,
0.84703492,
1.01946537
],
[
1.87650894,
3.49929101,
4.21163992
],
[
0,
1.32610036,
3.6350192
],
[
0,
3.02022562,
1.59608615
]
] |
[
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_1739"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6244791505660691374179923
|
6244791505660691374179923439093023344226229245376456299554023024492824370198817839216826792812719027759838916401743872331584512075272672083188628166137777
| 2025-04-16T18:55:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,919.327764
|
[
[
0.13328708,
-64.69723848,
17.53520437
],
[
-0.13328708,
64.69723848,
-17.53520437
],
[
-15.46715889,
-29.64262731,
7.07991583
],
[
15.46715889,
29.64262731,
-7.07991583
],
[
0.13328708,
-64.69723848,
-17.53520437
],
[
-0.13328708,
64.69723848,
17.53520437
],
[
15.46715889,
29.64262731,
7.07991583
],
[
-15.46715889,
-29.64262731,
-7.07991583
],
[
49.79310928,
57.83863747,
-23.10073636
],
[
-49.79310928,
-57.83863747,
23.10073636
],
[
-4.65558243,
-21.17578006,
42.40387156
],
[
4.65558243,
21.17578006,
-42.40387156
],
[
-49.79310928,
-57.83863747,
-23.10073636
],
[
49.79310928,
57.83863747,
23.10073636
],
[
4.65558243,
21.17578006,
42.40387156
],
[
-4.65558243,
-21.17578006,
-42.40387156
],
[
17.03899658,
72.02528623,
68.36707974
],
[
-17.03899658,
-72.02528623,
-68.36707974
],
[
20.40844346,
54.79006345,
38.80498698
],
[
-20.40844346,
-54.79006345,
-38.80498698
],
[
17.03899658,
72.02528623,
-68.36707974
],
[
-17.03899658,
-72.02528623,
68.36707974
],
[
-20.40844346,
-54.79006345,
38.80498698
],
[
20.40844346,
54.79006345,
-38.80498698
]
] |
[] | null | null | null | null | null | null | 100.757267
| 66.58385
| null |
CO_1318138436182595673556492
|
13181384361825956735564929620962811018709276011719397184432724877102641023217593642488722009176876978990084430628431372924065290436929029778295204830085683
|
608340379955385813418831399282026235448904544754443182415089161701689636862766023756160454611140278916663304545116965857118904710891410987431214139739306
|
[
[
6.33390938,
0,
0
],
[
2.59279698,
6.22262896,
0
],
[
0,
0,
11.57932387
]
] |
[
[
3.83222665,
3.68752428,
4.29584656
],
[
5.09447981,
2.53510486,
7.28347743
],
[
6.51889654,
2.53510697,
1.49376914
],
[
2.40780997,
3.68752241,
10.08555492
],
[
2.53582828,
0.57620977,
1.49381556
],
[
6.39087821,
5.64641955,
10.0855085
],
[
1.11141145,
0.57620748,
7.28343095
],
[
7.81529504,
5.64642184,
4.29589298
],
[
2.91769019,
2.1910935,
5.90884035
],
[
6.00901621,
4.03153564,
5.67048364
],
[
2.0752478,
2.19111865,
0.11921563
],
[
6.85145874,
4.0315106,
11.46010798
],
[
4.71261782,
0.92022101,
0.11917804
],
[
4.21408864,
5.30240812,
11.46014557
],
[
5.55506027,
0.92019592,
5.90887788
],
[
3.37164607,
5.3024333,
5.67044605
],
[
1.80721171,
3.78495586,
3.12786428
],
[
7.11949469,
2.43767329,
8.45145972
],
[
4.41277958,
2.43761538,
2.66183455
],
[
4.51392682,
3.78501377,
8.91748925
],
[
0.5108133,
0.67364117,
2.66179753
],
[
8.41589315,
5.54898797,
8.91752621
],
[
3.21752843,
0.67369914,
8.45149661
],
[
5.70917797,
5.54893001,
3.12782732
]
] |
[
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_3192"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6244609017168644871976456
|
6244609017168644871976456473440906784326394138074118173838599838915400437866111456674299776167661681026628360607075798114897149186540658289441604434397944
| 2025-04-16T21:21:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,909.977107
|
[
[
1.06368002,
-3.11892934,
69.04071447
],
[
-1.06368002,
3.11892934,
-69.04071447
],
[
1.05430515,
3.12206354,
-69.05262217
],
[
-1.05430515,
-3.12206354,
69.05262217
],
[
1.06368002,
-3.11892934,
-69.04071447
],
[
-1.06368002,
3.11892934,
69.04071447
],
[
-1.05430515,
-3.12206354,
-69.05262217
],
[
1.05430515,
3.12206354,
69.05262217
],
[
62.71528983,
18.19258656,
-44.41298696
],
[
-62.71528983,
-18.19258656,
44.41298696
],
[
-62.76376038,
18.19008202,
-44.46551528
],
[
62.76376038,
-18.19008202,
44.46551528
],
[
-62.71528983,
-18.19258656,
-44.41298696
],
[
62.71528983,
18.19258656,
44.41298696
],
[
62.76376038,
-18.19008202,
-44.46551528
],
[
-62.76376038,
18.19008202,
44.46551528
],
[
-43.73413282,
11.73644957,
4.94295671
],
[
43.73413282,
-11.73644957,
-4.94295671
],
[
-43.64115858,
-11.73130744,
-4.94953315
],
[
43.64115858,
11.73130744,
4.94953315
],
[
-43.73413282,
11.73644957,
-4.94295671
],
[
43.73413282,
-11.73644957,
4.94295671
],
[
43.64115858,
11.73130744,
-4.94953315
],
[
-43.64115858,
-11.73130744,
4.94953315
]
] |
[] | null | null | null | null | null | null | 79.040184
| 64.545772
| null |
CO_5589519506951031448660383
|
5589519506951031448660383493868180197896476205570671081656430303996820368655032214366118374372996497901567425001592982857370670962683390719174571577569026
|
7966812757018384207606493045913470692561170132006599539866416083817830136406690062866900005812581011461287693722223491048358807431201825749535143223870372
|
[
[
8.11558016,
0,
0
],
[
0.00002658,
3.70175624,
0
],
[
0,
0,
12.35127871
]
] |
[
[
2.94152309,
2.19365734,
4.58223631
],
[
5.17408329,
1.50809896,
7.76904257
],
[
6.99917427,
1.50810022,
1.59335373
],
[
1.11643212,
2.19365619,
10.75792527
],
[
2.94150998,
0.34277927,
1.59340328
],
[
5.1740964,
3.35897709,
10.75787572
],
[
1.11641901,
0.3427779,
7.76899303
],
[
6.99918738,
3.35897846,
4.58228586
],
[
2.56864163,
1.30345129,
6.30276303
],
[
5.54696476,
2.39830495,
6.04851586
],
[
1.48921443,
1.30346622,
0.12716333
],
[
6.62639201,
2.39829008,
12.2241152
],
[
5.54695171,
0.54742683,
0.12712326
],
[
2.56865468,
3.15432947,
12.22415527
],
[
6.62637896,
0.5474119,
6.30280309
],
[
1.48922737,
3.1543444,
6.04847579
],
[
0.29487384,
2.25161797,
3.33638854
],
[
7.82073255,
1.45013827,
9.01489034
],
[
4.35267425,
1.45010378,
2.83929016
],
[
3.76293214,
2.25165252,
9.51198854
],
[
0.29486079,
0.40073985,
2.83925075
],
[
7.8207456,
3.30101645,
9.51202796
],
[
3.76291909,
0.40077434,
9.01492969
],
[
4.3526873,
3.30098196,
3.33634913
]
] |
[
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_4319"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6242370853048506609990256
|
6242370853048506609990256365917124462319467394476218821035909726817833990008920677044776580049458422775540995960626046346118404554354297334836648791971795
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.228766
|
[
[
-0.29791787,
23.7334985,
-41.48200694
],
[
0.29791787,
-23.7334985,
41.48200694
],
[
-0.2505385,
-23.72555768,
41.48600892
],
[
0.2505385,
23.72555768,
-41.48600892
],
[
-0.30278708,
23.72182183,
41.44829884
],
[
0.30278708,
-23.72182183,
-41.44829884
],
[
0.24807587,
23.73539459,
41.5142742
],
[
-0.24807587,
-23.73539459,
-41.5142742
],
[
24.68681159,
-16.12887885,
25.93981238
],
[
-24.68681159,
16.12887885,
-25.93981238
],
[
-24.67300072,
-16.13990518,
25.9360553
],
[
24.67300072,
16.13990518,
-25.9360553
],
[
-24.6833903,
16.13895359,
25.94506662
],
[
24.6833903,
-16.13895359,
-25.94506662
],
[
24.6776253,
16.13515461,
25.9356006
],
[
-24.6776253,
-16.13515461,
-25.9356006
],
[
6.70802598,
-6.332323,
16.06506543
],
[
-6.70802598,
6.332323,
-16.06506543
],
[
6.73436007,
6.3345478,
-16.06775908
],
[
-6.73436007,
-6.3345478,
16.06775908
],
[
6.71152401,
-6.33016813,
-16.06237885
],
[
-6.71152401,
6.33016813,
16.06237885
],
[
-6.7332825,
-6.33959905,
-16.07189385
],
[
6.7332825,
6.33959905,
16.07189385
]
] |
[] | null | null | null | null | null | null | 47.821182
| 35.198438
| null |
CO_1320641225768404196168821
|
13206412257684041961688217578529072830594138383796232523656513195996080814751401077085395542185908412825456095580698706452557582064600416516848182908218322
|
12743655779805561994730661350333349301727584825649245041424399373183923268910364397381021950917960511795518079854699304441027189281470905019832106764770652
|
[
[
5.95211533,
0,
0
],
[
0.00002515,
4.68228096,
0
],
[
0,
0,
9.47668453
]
] |
[
[
2.15737045,
2.7747154,
3.51578237
],
[
3.79477008,
1.90756572,
5.96090221
],
[
5.13332531,
1.90756735,
1.22252206
],
[
0.81881522,
2.77471398,
8.25416263
],
[
2.15735798,
0.43357502,
1.22256005
],
[
3.79478255,
4.24870625,
8.25412463
],
[
0.81880275,
0.43357324,
5.96086421
],
[
5.13333778,
4.24870804,
3.51582036
],
[
1.88389097,
1.64871075,
4.83587958
],
[
4.06824961,
3.03357037,
4.640805
],
[
1.09221926,
1.64872964,
0.0975678
],
[
4.85992137,
3.03355153,
9.37911652
],
[
4.06823714,
0.69242983,
0.09753705
],
[
1.88390344,
3.98985129,
9.37914726
],
[
4.85990891,
0.692411,
4.83591032
],
[
1.09223162,
3.98987017,
4.64077425
],
[
0.21626942,
2.8480287,
2.55988891
],
[
5.73587116,
1.83425242,
6.91679566
],
[
3.1923335,
1.83420875,
2.17848351
],
[
2.75980708,
2.84807242,
7.29820091
],
[
0.21625696,
0.50688822,
2.17845324
],
[
5.73588362,
4.17539295,
7.29823118
],
[
2.75979461,
0.50693189,
6.91682588
],
[
3.19234597,
4.17534923,
2.55985865
]
] |
[
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_3980"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6242771719634145627029008
|
6242771719634145627029008493890360897245959554964560138417249598891796463212369417263883039425235993127862453395190188356282883571989857590089075711401911
| 2025-04-16T16:48:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.886408
|
[
[
-0.85202006,
23.97918167,
7.01841102
],
[
-19.09852734,
12.49279494,
-34.79494924
],
[
7.06307552,
-4.87145416,
-29.44630342
],
[
17.22749883,
-17.70799966,
7.13364771
],
[
-1.34375729,
15.05819544,
-52.15511936
],
[
26.09142987,
10.3281651,
2.18140702
],
[
33.75472788,
13.6612241,
-36.52398737
],
[
27.70311155,
-3.93465948,
45.74129635
],
[
-25.78813203,
-1.16085922,
28.84766925
],
[
-8.28530676,
10.35026674,
-18.78923375
],
[
-31.73867221,
-6.04884567,
-4.5657005
],
[
-1.31209875,
22.39144846,
-35.57351488
],
[
-56.08508433,
-24.79097297,
13.66225269
],
[
13.77819578,
-35.21548461,
-6.96376267
],
[
-4.30878121,
-31.39667053,
-0.70131905
],
[
0.73308943,
-20.40400773,
16.40758467
],
[
-11.79236434,
28.68923041,
30.49191889
],
[
17.61946116,
41.94915896,
26.14225829
],
[
16.74943941,
-21.86710137,
-24.39819185
],
[
-0.76423722,
-7.57457747,
42.52566373
],
[
2.98210886,
14.71985995,
16.64681738
],
[
-2.33315022,
-18.64690024,
7.11314828
]
] |
[] | null | null | null | null | null | null | 62.823452
| 37.48556
| null |
CO_6987818320998264461660734
|
6987818320998264461660734447775580029912423847708476684646899103364107842801500346469293918819934364437612866714356181759646108042885349636788964469080699
|
7064389655989706047756197656055430946163163009691582889946763196690730712117704324438016622307231893070708192948330602042103466139734634188665242426759428
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.966475,
3.42163898,
3.28374598
],
[
3.59860797,
2.23730902,
6.03416198
],
[
4.39598601,
2.26420298,
1.20159601
],
[
0.68864503,
3.303986,
8.12664901
],
[
1.80695002,
0.52157001,
1.28871298
],
[
3.17454798,
4.99953701,
7.98696902
],
[
0.52125002,
0.14286902,
6.06634199
],
[
4.44374998,
5.02793203,
3.33536103
],
[
3.61339102,
3.43765898,
4.38171902
],
[
0.92352299,
1.97396899,
0.19063499
],
[
4.33453298,
3.71836698,
9.13297501
],
[
3.506019,
0.821947,
0.21628998
],
[
1.70698499,
4.79765398,
9.05708501
],
[
4.20810502,
0.888378,
4.75909199
],
[
1.02087298,
4.87117999,
4.42907298
],
[
0.24902102,
3.59104,
2.33748
],
[
0.13649302,
1.88457101,
6.695805
],
[
2.628826,
1.924408,
2.25093301
],
[
2.29466798,
3.51934701,
7.06457598
],
[
0.064201,
0.692728,
2.01051699
],
[
2.42068,
0.638378,
6.57913899
],
[
2.81663402,
4.80198001,
2.334345
]
] |
[
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_2077"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6246340626931213915617134
|
6246340626931213915617134184932308654472701187509789558129817963889236965854093783147663823616316893151150912707743966810818069300021110120647510719394689
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,941.133454
|
[
[
5.54834202,
27.17946435,
-6.36034311
],
[
-5.54834202,
-27.17946435,
6.36034311
],
[
5.58877378,
-27.18006599,
6.41144446
],
[
-5.58877378,
27.18006599,
-6.41144446
],
[
5.54834202,
27.17946435,
6.36034311
],
[
-5.54834202,
-27.17946435,
-6.36034311
],
[
-5.58877378,
27.18006599,
6.41144446
],
[
5.58877378,
-27.18006599,
-6.41144446
],
[
45.89306051,
-6.91752399,
15.61970701
],
[
-45.89306051,
6.91752399,
-15.61970701
],
[
-45.89865762,
-6.9252689,
15.61233273
],
[
45.89865762,
6.9252689,
-15.61233273
],
[
-45.89306051,
6.91752399,
15.61970701
],
[
45.89306051,
-6.91752399,
-15.61970701
],
[
45.89865762,
6.9252689,
15.61233273
],
[
-45.89865762,
-6.9252689,
-15.61233273
],
[
-15.99971973,
9.73400884,
35.80517031
],
[
15.99971973,
-9.73400884,
-35.80517031
],
[
-15.94002693,
-9.73102838,
-35.80841663
],
[
15.94002693,
9.73102838,
35.80841663
],
[
-15.99971973,
9.73400884,
-35.80517031
],
[
15.99971973,
-9.73400884,
35.80517031
],
[
15.94002693,
9.73102838,
-35.80841663
],
[
-15.94002693,
-9.73102838,
35.80841663
]
] |
[] | null | null | null | null | null | null | 48.973371
| 39.279259
| null |
CO_1486779175035484201763557
|
1486779175035484201763557466613354490675062953931278671504140531119352559070327476252545480916765430544935765877523162681238233621675850087738457027003717
|
10585766242175357159759544907115923944955850287783407444626342872008459903761836587381226383535172114931697309902821090852433195134064371766798097168303548
|
[
[
6.66378162,
0,
0
],
[
0.00002514,
4.25536711,
0
],
[
0,
0,
10.17745373
]
] |
[
[
2.41531504,
2.52172659,
3.77576276
],
[
4.24849129,
1.73364046,
6.40169108
],
[
5.7470912,
1.7336419,
1.3129235
],
[
0.91671519,
2.52172532,
8.8645304
],
[
2.41530268,
0.39404309,
1.31296432
],
[
4.24850365,
3.86132407,
8.86448963
],
[
0.91670278,
0.39404155,
6.40165025
],
[
5.74710355,
3.86132561,
3.77580353
],
[
2.10913769,
1.49838705,
5.19347676
],
[
4.5546687,
2.75697994,
4.98397708
],
[
1.22280956,
1.49840424,
0.1047826
],
[
5.44099688,
2.75696281,
10.07267092
],
[
4.55465634,
0.62929634,
0.10474957
],
[
2.10915004,
3.62607066,
10.07270395
],
[
5.44098447,
0.62927921,
5.19350973
],
[
1.2228218,
3.62608785,
4.98394405
],
[
0.2421258,
2.5883555,
2.74918416
],
[
6.42168058,
1.6670115,
7.42826963
],
[
3.57402428,
1.66697194,
2.33957508
],
[
3.08978205,
2.58839512,
7.83787854
],
[
0.24211339,
0.46067189,
2.3395426
],
[
6.42169294,
3.7946951,
7.83791103
],
[
3.08976969,
0.46071151,
7.42830206
],
[
3.57403664,
3.79465549,
2.74915167
]
] |
[
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_3887"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6246221741512904827787844
|
624622174151290482778784459329002386586819818701964617666253334910278441564445436723308603764682272718753857458784270106033960765532796473681063087584364
| 2025-04-16T18:49:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.265693
|
[
[
-8.11820627,
2.08718732,
-13.40059671
],
[
30.33681725,
8.79282741,
26.7364287
],
[
7.42469498,
21.62504249,
31.89969967
],
[
-33.28689014,
26.5942073,
21.63817443
],
[
21.45708837,
4.15619118,
22.20966279
],
[
27.99213702,
-8.89885685,
-28.1056036
],
[
38.4443123,
-12.04046116,
41.40996589
],
[
-45.25987169,
-13.54325213,
-4.98350739
],
[
9.22380134,
2.34982264,
26.41671042
],
[
45.17832951,
-4.7363129,
-32.51224947
],
[
0.35949942,
67.22558631,
3.31132826
],
[
-6.47549571,
44.23827463,
-5.98291221
],
[
-11.43816815,
-38.68208947,
-17.01322223
],
[
4.15362352,
-2.6414506,
-36.2306802
],
[
-13.52119948,
-11.81030291,
8.795794
],
[
-20.86978857,
-27.67441959,
-19.65608592
],
[
-17.18731877,
-1.34513555,
41.72140755
],
[
12.63440055,
-39.92491075,
-22.25943459
],
[
8.13791493,
-36.56444009,
-16.79958917
],
[
-28.62303817,
68.58596704,
-39.75041529
],
[
-14.6675134,
-48.56544202,
8.86989904
],
[
-5.89512909,
0.77196825,
3.68521216
]
] |
[] | null | null | null | null | null | null | 84.281722
| 42.46595
| null |
CO_6408370315453168798936531
|
6408370315453168798936531134766948452959565029272639729724291960521896416647324496806620343432367187563646637376687786655645392675461754260543973710445378
|
8919543390885158167539474754894128864342493947864905507169177185719074017354717340396966047231597699156973460473398616227719819518902549815356691412002435
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43037402,
6.84794002,
2.484471
],
[
4.380449,
2.31561599,
2.16717801
],
[
1.505488,
7.206238,
2.58333501
],
[
1.63487301,
2.37095501,
1.96101701
],
[
2.96340001,
4.65183702,
4.40860599
],
[
2.99686899,
0.07096002,
0.15304399
],
[
5.79466102,
4.46578597,
4.20779598
],
[
0.00815901,
9.17186203,
0.35020702
],
[
4.27244398,
5.45029199,
0.89415001
],
[
4.388362,
0.69908897,
1.29798199
],
[
1.49422103,
0.58717402,
1.30556098
],
[
4.48102998,
8.28069399,
4.06477302
],
[
4.31972702,
4.11627202,
3.21861701
],
[
1.45905799,
8.46577399,
4.041439
],
[
1.52747902,
4.02808299,
3.23657099
],
[
2.92901,
6.37616199,
3.62077399
],
[
3.08441501,
1.50808102,
3.21736302
],
[
0.00765201,
6.31851501,
3.604648
],
[
2.96502501,
7.99980898,
1.74617703
],
[
3.13627502,
2.79529802,
0.94456102
],
[
5.93062798,
7.98478198,
1.71837897
],
[
0.11193702,
3.05496402,
0.95818098
]
] |
[
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_569"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6256740216391641684327802
|
625674021639164168432780260390813817389415219905467891292994336906388447206019638717892254211837761516224796315757561256733878210863973231071917975624379
| 2025-04-16T15:44:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,915.355741
|
[
[
-5.44305436,
-58.00244267,
17.32185132
],
[
5.44305436,
58.00244267,
-17.32185132
],
[
-3.95807624,
-24.84869974,
1.3761783
],
[
3.95807624,
24.84869974,
-1.3761783
],
[
-5.44305436,
-58.00244267,
-17.32185132
],
[
5.44305436,
58.00244267,
17.32185132
],
[
3.95807624,
24.84869974,
1.3761783
],
[
-3.95807624,
-24.84869974,
-1.3761783
],
[
50.03518232,
57.05340449,
-20.53899498
],
[
-50.03518232,
-57.05340449,
20.53899498
],
[
-11.54546374,
-12.39481137,
37.30760454
],
[
11.54546374,
12.39481137,
-37.30760454
],
[
-50.03518232,
-57.05340449,
-20.53899498
],
[
50.03518232,
57.05340449,
20.53899498
],
[
11.54546374,
12.39481137,
37.30760454
],
[
-11.54546374,
-12.39481137,
-37.30760454
],
[
15.92303288,
63.73592851,
62.02666217
],
[
-15.92303288,
-63.73592851,
-62.02666217
],
[
18.65889202,
53.38778181,
34.92770461
],
[
-18.65889202,
-53.38778181,
-34.92770461
],
[
15.92303288,
63.73592851,
-62.02666217
],
[
-15.92303288,
-63.73592851,
62.02666217
],
[
-18.65889202,
-53.38778181,
34.92770461
],
[
18.65889202,
53.38778181,
-34.92770461
]
] |
[] | null | null | null | null | null | null | 90.349977
| 60.397846
| null |
CO_1875484811830370428119111
|
1875484811830370428119111523650369897232020014512001307656248743339339980359835637882399477808562613236731353985921183122116071454485413917779528790458039
|
10140252457460439049567956970417328080698938353095214467310703144065671462394934016440230513682283104908266422234881930275965240392295808493496322963439040
|
[
[
6.43665582,
0,
0
],
[
2.32647596,
6.44340967,
0
],
[
0,
0,
11.70624098
]
] |
[
[
3.71164575,
3.8183585,
4.34293193
],
[
5.05148627,
2.625051,
7.36330918
],
[
6.49900935,
2.62505319,
1.51014189
],
[
2.26412269,
3.8183565,
10.19609936
],
[
2.54840793,
0.59665384,
1.51018882
],
[
6.21472411,
5.84675579,
10.19605242
],
[
1.10088474,
0.59665147,
7.36326225
],
[
7.6622473,
5.84675823,
4.34297886
],
[
2.856434,
2.26883401,
5.97360517
],
[
5.90669802,
4.17457549,
5.73263594
],
[
2.0003245,
2.26886,
0.12052234
],
[
6.76280758,
4.17454955,
11.58571845
],
[
4.74346017,
0.9528707,
0.12048436
],
[
4.01967184,
5.4905388,
11.58575643
],
[
5.59956973,
0.9528447,
5.97364316
],
[
3.16356222,
5.49056482,
5.73259795
],
[
1.64895311,
3.91924692,
3.16214774
],
[
7.11417891,
2.52416258,
8.54409337
],
[
4.36355911,
2.52410256,
2.69101003
],
[
4.3995729,
3.91930694,
9.01523089
],
[
0.48571527,
0.69754212,
2.69097262
],
[
8.27741675,
5.74586738,
9.0152683
],
[
3.23633506,
0.69760214,
8.54413065
],
[
5.52679695,
5.74580736,
3.1621104
]
] |
[
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_3642"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_6256945168901587315249851
|
6256945168901587315249851211496915019985917705775750812529030316246465453763257258970473554957401266518408502048351163377058399796511402942982602198971702
| 2025-04-16T15:43:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.613068
|
[
[
25.60717876,
32.81286072,
2.04770006
],
[
-18.96356131,
5.72786805,
-21.41696464
],
[
-26.91272229,
28.77229779,
-11.75623524
],
[
17.2461789,
4.80276419,
-16.02623587
],
[
-28.00899121,
-21.21373504,
16.81610757
],
[
-26.0992447,
-14.17487385,
1.73455824
],
[
34.03324458,
-0.64015738,
7.95150469
],
[
21.99829672,
-18.22139743,
1.13602911
],
[
-3.27422689,
23.56642631,
20.87398619
],
[
-1.13184536,
3.43530333,
10.32757761
],
[
7.67440815,
21.8074298,
13.30113012
],
[
-15.43049128,
-24.48498147,
-15.08819572
],
[
14.73579766,
23.24782724,
10.88878823
],
[
-22.62730178,
-26.76853487,
-19.18111226
],
[
12.80327114,
-14.80119233,
3.29758052
],
[
-4.29779706,
26.24780499,
13.60239907
],
[
8.41677476,
-14.98243214,
-9.08748482
],
[
42.54279765,
-17.36956621,
21.36082592
],
[
-3.80664052,
-28.80423607,
-6.30787765
],
[
-47.39373144,
23.307618,
-21.37574211
],
[
8.61694662,
-41.96156354,
10.06789473
],
[
25.33251002,
9.99924666,
-7.5415687
],
[
-15.92054222,
-3.33437413,
-25.44123992
],
[
-5.14030211,
23.02962566,
19.81658194
]
] |
[] | null | null | null | null | null | null | 56.976602
| 32.479622
| null |
CO_1034582546467157614563295
|
10345825464671576145632950447608601711650087525223019774282291798947170943521010510179868420909367320926860508625844081725820672523030829481059601776420026
|
11757656008810692878207313335048079460177802444833666016428395318999454171254066229126415358227968140563319913217333274681244701036804897840841941429378413
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44678999,
6.93796799,
2.30396102
],
[
4.41612502,
2.25747301,
2.36746297
],
[
1.54099701,
6.91031901,
2.34614798
],
[
1.38728399,
2.339719,
2.27899602
],
[
3.009642,
4.65112401,
0.00882699
],
[
2.98598498,
0.075132,
4.625865
],
[
5.93218302,
4.59502699,
4.58031999
],
[
5.92826102,
9.28249097,
0.03007701
],
[
4.47879299,
5.47236598,
0.91383498
],
[
4.44032599,
0.92749399,
0.89894398
],
[
1.48254701,
5.44719498,
0.93542901
],
[
1.562204,
0.99531499,
0.92878497
],
[
4.39331499,
8.34949798,
3.76530997
],
[
4.51893701,
3.868497,
3.643901
],
[
1.43428599,
8.481962,
3.780031
],
[
1.50887802,
3.74649598,
3.65046899
],
[
2.9579,
6.18165998,
3.33775799
],
[
2.88095202,
1.489262,
3.17809098
],
[
0.01250102,
6.22362501,
3.33694602
],
[
0.12775302,
1.38432599,
3.31430898
],
[
2.92617101,
8.01197799,
1.46386001
],
[
2.95910701,
3.22079002,
1.386469
],
[
0.03625102,
7.93498402,
1.55494798
],
[
5.87299999,
3.057782,
1.23905202
]
] |
[
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_195"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1170852394546959811265717
|
11708523945469598112657170771629328446302060020015090425809204321181381696139518849605177469601352189977876195248956981643881642837068681750293595675475979
| 2025-04-16T15:42:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.543088
|
[
[
-26.74365577,
-18.02672445,
19.97432117
],
[
-48.73437548,
35.45685096,
13.28788606
],
[
18.73367572,
11.0847064,
-10.24809234
],
[
68.00373236,
-22.35613787,
-4.41483867
],
[
27.2303276,
-30.36657263,
7.07473859
],
[
-4.90549125,
27.18171718,
21.52039838
],
[
-28.37916021,
-21.89746547,
-44.77694306
],
[
9.97692135,
29.59925018,
-40.17547728
],
[
27.38528937,
43.25224665,
14.49033817
],
[
9.17251142,
-65.56991171,
14.0412088
],
[
-17.86343028,
9.68755329,
1.86705483
],
[
-5.09840093,
5.80342128,
-14.76965978
],
[
-8.24688973,
1.78719866,
-6.48285584
],
[
-21.05112633,
-19.09584783,
15.3295901
],
[
9.12459353,
16.98916872,
22.31867269
],
[
14.02080053,
19.33538831,
-22.89440059
],
[
24.02354548,
-2.11955935,
24.13699084
],
[
16.03103514,
-2.76600637,
-5.7551325
],
[
-4.88704193,
8.63832742,
1.48070349
],
[
-22.314139,
-3.45892282,
14.62382117
],
[
-5.14931344,
-2.48544637,
-24.97064567
],
[
-37.12437041,
6.0341322,
-8.96208278
],
[
13.51838011,
-1.62601719,
5.70597649
],
[
-6.72341783,
-25.08135573,
7.5984209
]
] |
[] | null | null | null | null | null | null | 71.720257
| 34.915701
| null |
CO_8959750360163673105396271
|
8959750360163673105396271541076791899930917087648809707169991561677703337834439824510590544518468259325730921636360977799855933306834947843716074149878519
|
11178138985285220555244635889681515010356119167648915083719597798185935307047380099339890496584261792344605032580246529521175792747252529750575881490252512
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.804403,
6.60926298,
1.19791198
],
[
3.817067,
2.776976,
1.16527101
],
[
0.02602102,
6.69651002,
1.24821102
],
[
-0.08138497,
2.95044802,
1.216292
],
[
5.67164122,
2.92734325,
3.6233948
],
[
5.7057722,
-0.95028878,
3.63386182
],
[
1.9427252,
2.81888922,
3.67784179
],
[
1.87243422,
-1.04966176,
3.72355583
],
[
3.684236,
4.67712201,
0.73651202
],
[
3.73715399,
0.97599499,
0.77488599
],
[
0.05317999,
4.77953199,
0.73704601
],
[
0.00280602,
0.95915102,
0.827661
],
[
5.7587602,
4.78222021,
4.06055283
],
[
5.8618942,
0.99793421,
3.96788284
],
[
1.87625821,
4.68534622,
4.03841481
],
[
1.80316021,
0.86397224,
4.09724482
],
[
3.78543421,
2.79648623,
3.16730984
],
[
3.74742622,
-0.96137779,
3.24380579
],
[
0.02728221,
2.84174422,
3.15704681
],
[
0.05885721,
-1.01639678,
3.1621448
],
[
5.677897,
6.64628899,
1.71173801
],
[
5.746692,
2.89129299,
1.623717
],
[
1.90550399,
6.66588601,
1.56445698
],
[
1.949218,
3.02833101,
1.62017098
]
] |
[
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_4856"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1171219854766591309054302
|
11712198547665913090543029363812719029095012848993342736366615455685322854430651821089456445903799659077907386458324375860141322053679263087411651009181830
| 2025-04-16T17:55:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,067.537905
|
[
[
52.31054998,
46.47331529,
-53.73323961
],
[
94.18200056,
-40.01146935,
108.11037272
],
[
49.00341935,
10.36791849,
32.54311017
],
[
31.35476935,
116.55779131,
8.72466915
],
[
-86.21441149,
32.12766823,
-76.29051507
],
[
-9.33011759,
-15.99645927,
26.01971752
],
[
66.3730974,
35.99707262,
32.80878201
],
[
8.76367368,
7.32662052,
32.11836302
],
[
70.8694573,
46.25307068,
76.2615295
],
[
-36.91315836,
-15.15197431,
-46.59044098
],
[
-31.49750858,
-115.49713367,
-44.20116592
],
[
-2.29339711,
-5.38778341,
-58.54118811
],
[
-54.07612294,
-35.63970005,
-103.69047573
],
[
-38.63986665,
29.65748772,
-69.77955503
],
[
38.31467726,
30.54437046,
-51.08176324
],
[
-37.06618893,
0.64106678,
8.71839339
],
[
25.19702589,
14.70063401,
50.76638981
],
[
-21.29359828,
19.73305958,
-17.28700959
],
[
20.75595817,
-62.39664912,
77.4115722
],
[
-109.16518863,
-58.08428581,
-34.64962139
],
[
-8.8858577,
-68.10552199,
26.89157224
],
[
-21.74922029,
25.89091515,
75.47050322
]
] |
[] | null | null | null | null | null | null | 148.85906
| 83.746437
| null |
CO_1249663343339546280102421
|
12496633433395462801024217175500320332787443098494341558804192977226318389426454231806377827488315129660209913875244249659751860305081271204534535243263412
|
11338715985762789626075676975688848264620789708477991011078988142662933838216204113565139074899868724381182062571875762008440470875986223340626106100004093
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.348981,
6.52309202,
2.55453602
],
[
4.26024199,
2.71357601,
1.81537801
],
[
1.38690197,
7.49227502,
2.47185901
],
[
1.46646499,
2.29381298,
2.03380698
],
[
3.042735,
4.46300203,
4.50109501
],
[
3.17771801,
0.264571,
0.20773901
],
[
5.92440401,
4.40726802,
4.42895201
],
[
0.073234,
9.22675797,
0.27546602
],
[
4.02621299,
5.119771,
1.10525601
],
[
4.82030298,
0.95105699,
1.466409
],
[
1.37623498,
0.68307501,
1.78383301
],
[
4.504559,
8.55674898,
4.17085602
],
[
4.53026802,
3.96232198,
3.50962502
],
[
1.696163,
8.41601101,
4.24396202
],
[
1.26832198,
3.477054,
3.57260198
],
[
2.87045098,
6.09353901,
3.37112002
],
[
3.10699702,
1.73354001,
2.90273301
],
[
0.14669402,
6.10397697,
3.43278002
],
[
2.92101101,
8.13486702,
1.45273401
],
[
3.04125003,
2.824252,
0.64110501
],
[
5.797042,
8.02102502,
1.625557
],
[
0.10225303,
2.740575,
0.670848
]
] |
[
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_534"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1171669930810309462103611
|
11716699308103094621036113661601969853584195087130716931412898228007602403767771775935912372727402019789215767854288764561760446259298449945061395442061816
| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.611641
|
[
[
0.0177987,
-0.0177987,
0
],
[
-0.0177987,
0.0177987,
0
],
[
-0.01502803,
-0.01816959,
-60.74188392
],
[
0.01502803,
0.01816959,
60.74188392
],
[
-0.01816959,
-0.01502803,
-60.74188392
],
[
0.01816959,
0.01502803,
60.74188392
]
] |
[] | null | null | null | null | null | null | 60.741888
| 40.502983
| null |
CO_5694206674715291889973803
|
5694206674715291889973803972189840353238989489066410318608787402255853705437764801223793022765949557655573408259729279129745455385032770528544375153679912
|
11833421892067081130610787098157569263295010950294659004040192608906109643139216248950736665994573507483803333967820883257652414571041672966835594233916410
|
[
[
4.17500596,
0,
0
],
[
1.96470145,
3.68383265,
0
],
[
-3.06989294,
-1.84193986,
5.51376119
]
] |
[
[
1.47342758,
2.76301636,
1.37843993
],
[
1.59638675,
-0.92112371,
4.13532058
],
[
0.49121863,
0.92095347,
0.89814653
],
[
2.57859553,
0.92093917,
4.61561404
],
[
-0.49117895,
-0.92092962,
3.65502712
],
[
3.56099302,
2.76282216,
1.85873339
]
] |
[
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_6746"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1171505783042400970339812
|
11715057830424009703398128100959393824040579510459143272234625677873640690989367722014790062030183036774653115303825939471442406956787833392866217918131938
| 2025-04-16T18:46:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,943.487322
|
[
[
62.86552226,
-103.5581892,
29.92534218
],
[
-62.86552226,
103.5581892,
-29.92534218
],
[
-136.8603384,
5.30211326,
34.88567771
],
[
136.8603384,
-5.30211326,
-34.88567771
],
[
62.86552226,
-103.5581892,
-29.92534218
],
[
-62.86552226,
103.5581892,
29.92534218
],
[
136.8603384,
-5.30211326,
34.88567771
],
[
-136.8603384,
5.30211326,
-34.88567771
],
[
20.35906323,
42.91550629,
-32.82254362
],
[
-20.35906323,
-42.91550629,
32.82254362
],
[
28.76304184,
-23.17764009,
10.50661356
],
[
-28.76304184,
23.17764009,
-10.50661356
],
[
-20.35906323,
-42.91550629,
-32.82254362
],
[
20.35906323,
42.91550629,
32.82254362
],
[
-28.76304184,
23.17764009,
10.50661356
],
[
28.76304184,
-23.17764009,
-10.50661356
],
[
13.70686114,
15.55027553,
16.2169836
],
[
-13.70686114,
-15.55027553,
-16.2169836
],
[
46.626486,
3.14554316,
-21.17527637
],
[
-46.626486,
-3.14554316,
21.17527637
],
[
13.70686114,
15.55027553,
-16.2169836
],
[
-13.70686114,
-15.55027553,
16.2169836
],
[
-46.626486,
-3.14554316,
-21.17527637
],
[
46.626486,
3.14554316,
21.17527637
]
] |
[] | null | null | null | null | null | null | 141.336036
| 73.31496
| null |
CO_1202629246942264808129849
|
1202629246942264808129849489890962310309065865279347905738792697953084265968289466575521372598432778284348112484905732605852302437169989339848790269423290
|
12083245849565078896201132992580075800543144907629897844802384001101682188043533177117220697208046351508961682176629677278439586946960303170995367575716399
|
[
[
5.41125541,
0,
0
],
[
2.46678974,
5.20417818,
0
],
[
0,
0,
9.95257751
]
] |
[
[
3.42313708,
3.08399114,
3.69233525
],
[
4.45490788,
2.12018697,
6.26024232
],
[
5.67183139,
2.12018873,
1.28391378
],
[
2.20621367,
3.08398958,
8.66866394
],
[
2.18974234,
0.48190213,
1.28395367
],
[
5.68830266,
4.72227614,
8.66862406
],
[
0.9728188,
0.48190022,
6.26020243
],
[
6.90522625,
4.72227804,
3.69237519
],
[
2.58129505,
1.83247958,
5.07872413
],
[
5.29674991,
3.37169853,
4.87385349
],
[
1.86157137,
1.83250061,
0.10246738
],
[
6.01647367,
3.3716776,
9.85010997
],
[
4.06335515,
0.76960941,
0.10243505
],
[
3.81468982,
4.43456875,
9.85014225
],
[
4.78307889,
0.76958843,
5.0787564
],
[
3.09496603,
4.43458975,
4.87382116
],
[
1.69704474,
3.16547621,
2.68843949
],
[
6.18100017,
2.03870191,
7.26413813
],
[
3.86856717,
2.03865348,
2.28788095
],
[
4.00947779,
3.16552463,
7.66469645
],
[
0.46364996,
0.56338704,
2.28784916
],
[
7.41439495,
4.64079108,
7.66472824
],
[
2.77608302,
0.56343546,
7.26416981
],
[
5.10196194,
4.64074265,
2.6884077
]
] |
[
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_3456"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1171578160582068890225464
|
11715781605820688902254649332164566006927017147876617119497637592767959098083666829566092548040710656741028803113208601798240476236272732556319181087116831
| 2025-04-16T16:44:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.421446
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
12.24849003,
37.87672088
],
[
0,
-12.24849003,
-37.87672088
],
[
0,
-12.22910328,
37.85044965
],
[
0,
12.22910328,
-37.85044965
]
] |
[] | null | null | null | null | null | null | 39.807933
| 26.528302
| null |
CO_2034288620343263794391720
|
2034288620343263794391720697765831010145781989023889602328769956505218683326732736342042042399545457603926731495531212278966051334965737215318779593708246
|
6864667244006120402904484543821839159299793081639082508312952476286115539138163503948040016396795202436619759627607259732768556143114461650059303373604094
|
[
[
4.04228241,
0,
0
],
[
0,
3.80019003,
0
],
[
0,
-0.00007484,
5.40471465
]
] |
[
[
2.02114103,
1.90005771,
2.70235744
],
[
0,
0,
0
],
[
2.02114103,
0.74058653,
1.05329934
],
[
2.02114103,
3.05952889,
4.35141559
],
[
0,
1.1594413,
3.75565783
],
[
0,
2.64067412,
1.64905705
]
] |
[
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_1513"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1171742440019043637648803
|
11717424400190436376488036670621258744184348070584713787844428709345561891825732179498900835766353619807856299667715505737332026242836285287960303318906877
| 2025-04-16T17:18:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.714633
|
[
[
-21.51948871,
12.26602287,
28.80385838
],
[
-14.2799166,
13.98809979,
-18.54789515
],
[
36.96927585,
-28.95865225,
-11.24495044
],
[
38.5368038,
31.7366153,
55.02227154
],
[
-36.62702247,
11.80484566,
-35.03744214
],
[
-8.85003636,
-7.88056189,
14.69131493
],
[
25.9159899,
12.66351945,
-29.61818223
],
[
24.54389059,
34.94461458,
36.4623427
],
[
-27.12918859,
-35.67611596,
24.95330195
],
[
-38.23903994,
23.44404637,
-46.07062052
],
[
0.79765171,
-2.42482321,
17.73572616
],
[
20.62208332,
7.75044411,
-8.80550492
],
[
-18.69795261,
4.98157619,
15.72996918
],
[
-12.33555232,
15.49101648,
6.8317001
],
[
-21.31844228,
-6.8490928,
43.92317385
],
[
6.38153507,
-30.86680335,
-12.43449455
],
[
-8.60868415,
-48.78581234,
-8.84341093
],
[
16.32935874,
-27.41855692,
-4.46495334
],
[
19.70070851,
-25.89021554,
-49.76469706
],
[
14.31643754,
8.49625296,
-9.2564463
],
[
3.24395368,
18.03303532,
9.75847487
],
[
0.24763504,
19.15055224,
-19.82354316
]
] |
[] | null | null | null | null | null | null | 74.295009
| 38.724468
| null |
CO_6394891139042041962599297
|
6394891139042041962599297718761619733582210660604813263361900376950061087815917274314307653784149525469001072119845681097229010053935297255991807574013359
|
2107125281984368264792950805714718103384158995875515571716887066908085498352003352086840007846856154618633491390070050249432476357564977173781943654038025
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.02262398,
3.461655,
3.30798902
],
[
3.47882399,
2.31108898,
6.01119802
],
[
4.29476203,
2.35663299,
1.24065998
],
[
0.65332001,
3.07710602,
8.086673
],
[
1.86342402,
0.44726601,
1.25749602
],
[
3.17262399,
5.08909301,
7.982605
],
[
0.524596,
0.25938702,
5.96396599
],
[
4.53202198,
4.88917799,
3.34057998
],
[
3.619754,
3.564138,
4.54509298
],
[
1.007337,
1.95276401,
0.34146702
],
[
4.23572198,
3.57303802,
8.98702798
],
[
3.40179198,
0.88570201,
0.12775699
],
[
1.61535398,
4.72116099,
9.13295501
],
[
4.31782299,
0.70992203,
4.82479702
],
[
1.18155702,
4.86004901,
4.302738
],
[
0.21378898,
3.46161198,
2.46217702
],
[
0.12548502,
2.34856399,
6.48483002
],
[
2.70925401,
2.06711498,
2.29855499
],
[
2.352215,
3.47321202,
7.25827602
],
[
0.03253202,
0.66896402,
2.15438002
],
[
2.33559999,
0.66074299,
6.60974602
],
[
2.93734602,
4.69731499,
2.305904
]
] |
[
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_2127"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1171770966122864890167343
|
11717709661228648901673438673854872047229926656765416388480305256518100235525230073744510453670260320632740643270231108854634762331763535582734341272761940
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.530823
|
[
[
-19.80361762,
47.18687103,
-25.28250012
],
[
-37.21876508,
-45.25472248,
-24.38985237
],
[
9.38993638,
-12.18255657,
39.24012398
],
[
36.91683842,
14.28115499,
-14.34063092
],
[
27.25369538,
-11.11900254,
48.46676592
],
[
50.82231138,
4.69716143,
27.32430919
],
[
-45.52904863,
3.34965414,
-10.45310564
],
[
-50.25136889,
1.78929748,
43.80494963
],
[
41.81824362,
23.17002118,
-22.96844984
],
[
29.68615165,
5.55753538,
-17.39238133
],
[
-20.99131489,
-50.37686889,
16.64435448
],
[
-17.48773438,
13.90791464,
35.26467572
],
[
-28.26802346,
26.98813565,
-40.96894524
],
[
-12.70272698,
-19.3542643,
-49.77449887
],
[
39.1819425,
13.44405792,
17.74797673
],
[
29.0880843,
52.21283199,
28.67645521
],
[
3.81332908,
-16.19987063,
3.90467308
],
[
20.6131422,
-6.53826693,
21.59220869
],
[
-31.99080584,
-16.67761522,
23.17041302
],
[
-39.40847647,
11.765981,
31.57954764
],
[
-47.46923596,
4.12940239,
-58.77930815
],
[
-12.87436769,
-11.57458264,
-35.62581245
],
[
43.85796802,
-3.09397323,
-55.53639013
],
[
31.55383615,
-30.1082963,
18.09541442
]
] |
[] | null | null | null | null | null | null | 75.66629
| 50.758069
| null |
CO_8607861909282895920055093
|
8607861909282895920055093538916498446937408425503413529791617824151177118939167796235563856940673016323591250744032525298059867079733027408435333428577350
|
11965179831711148245786111350617517366996917482453402781427245758767801658624549495057831442391908040827584992004703323621237480026711404869538308255880517
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76175898,
6.47895203,
1.28253901
],
[
3.799634,
2.84473402,
1.27278501
],
[
0.04022202,
6.762497,
1.14505098
],
[
-0.04025002,
2.93511998,
1.18893602
],
[
5.73133025,
2.97789222,
3.57385481
],
[
5.72190121,
-0.95694678,
3.56399581
],
[
1.91169023,
2.76049223,
3.6243778
],
[
1.9313662,
-1.1021218,
3.62492983
],
[
3.45837098,
4.62228702,
0.82751701
],
[
3.62100101,
0.84486302,
1.06535102
],
[
0.10462199,
4.971786,
0.69339
],
[
0.07053599,
1.02141401,
0.62751198
],
[
-1.46553179,
4.79333923,
4.09446383
],
[
5.72293422,
1.12225324,
4.14762482
],
[
1.56983024,
4.60126324,
4.12731182
],
[
1.82974824,
0.73303522,
4.04157479
],
[
3.76206421,
3.06216724,
3.24733181
],
[
3.81168924,
-1.22819976,
3.21139083
],
[
0.0519642,
2.78035024,
3.10065382
],
[
0.07589021,
-0.96611176,
3.11236383
],
[
5.79347201,
6.64056699,
1.71705899
],
[
5.68473201,
3.16537199,
1.68398399
],
[
1.87099602,
6.64259898,
1.81287802
],
[
1.81132102,
3.04247899,
1.60809002
]
] |
[
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_5068"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172147125132750145665437
|
11721471251327501456654376872074605290231587920047167360002216473150018165733310155753576522202549522031398275195471621873532869410622700239789251507412248
| 2025-04-16T17:29:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.988539
|
[
[
-9.90201874,
-43.52047908,
-5.99237823
],
[
-13.08555199,
-13.60558226,
10.42973106
],
[
-21.81152266,
51.09189404,
-46.74497581
],
[
6.97535554,
-25.47475945,
31.14865045
],
[
-45.04281055,
24.68970117,
-25.95510654
],
[
-1.32567859,
-50.0449561,
-11.83225732
],
[
-3.73960881,
37.71991908,
-15.35977923
],
[
26.4522308,
26.18096186,
-8.97883193
],
[
-2.57836481,
17.26300506,
33.92678847
],
[
13.18920969,
-26.69640973,
72.53636123
],
[
13.31250611,
-15.31223223,
-26.27166231
],
[
-52.73126712,
-21.48575938,
-22.61215457
],
[
41.76222408,
22.24794676,
50.5930277
],
[
-4.55817927,
10.52219453,
17.05522817
],
[
-6.90831675,
-22.04616563,
-19.10053554
],
[
44.41673696,
-36.35573964,
-4.47343975
],
[
-51.50895234,
-20.38858786,
-61.37336577
],
[
-5.23813875,
-31.9747982,
-21.579769
],
[
-13.23056501,
16.01208214,
-7.54461909
],
[
13.57234274,
64.18296614,
37.58682084
],
[
57.99227704,
23.70363836,
-5.67845979
],
[
36.49246189,
-58.32037697,
-6.29236689
],
[
2.14280821,
-13.02648206,
-26.62646041
],
[
-38.18437744,
4.88970756,
-26.440288
],
[
4.41702837,
-25.061437,
-30.05599166
],
[
1.14373918,
31.80739021,
-10.75384288
],
[
3.14118444,
22.71658887,
24.85276458
],
[
-36.35574672,
-26.75778855,
-42.20702983
],
[
-3.80072857,
-3.98094713,
49.01300429
],
[
24.48775894,
35.29979038,
12.73098491
],
[
-5.66369761,
6.17622788,
9.86733783
],
[
2.21365306,
27.83650367,
23.01200901
],
[
-11.27560135,
-28.40590002,
19.36412924
],
[
-18.31246877,
-14.01983507,
-8.44592142
],
[
19.02542286,
12.07400164,
17.34428139
],
[
4.63471919,
14.33507571,
18.18740224
],
[
-23.0054674,
17.34745778,
-28.33138218
],
[
-16.85585361,
-4.20735539,
38.56974944
],
[
10.69658496,
5.25596547,
16.19705807
],
[
13.82449759,
-16.21755042,
-1.63666555
],
[
27.05059177,
31.7414358,
-50.84788301
],
[
-42.63961305,
-31.38213911,
31.23457258
],
[
69.4560307,
50.65796767,
-42.68214363
],
[
-15.07553943,
27.74397026,
17.89907666
],
[
18.88647554,
-20.16224246,
35.09069809
],
[
-12.45577739,
-33.04888194,
-8.82237299
]
] |
[] | null | null | null | null | null | null | 95.979869
| 45.0816
| null |
CO_8421177681332155307457112
|
8421177681332155307457112287419355896486371472915652019325695466235368648723038163995357027090472796346963122238914215439130255563237044940238138109277724
|
2418144826933810458370200878494290371138668113209562279046847186496263903407621689512534524159880529727569124898739129942621611688760972915393234326679284
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.47144902,
7.11267401,
7.07668302
],
[
4.52531699,
6.89899102,
2.33691601
],
[
4.49137598,
2.13778602,
7.23935301
],
[
4.30136298,
2.56722702,
1.97800799
],
[
1.50402901,
6.85298498,
6.92085398
],
[
1.50237702,
7.21531498,
2.37526199
],
[
1.51349303,
2.39462802,
6.785206
],
[
1.23461402,
2.00598501,
2.59862601
],
[
3.10132699,
4.69088999,
4.69883997
],
[
2.84662699,
4.89158099,
8.95310301
],
[
2.97308199,
0.081224,
4.70121
],
[
3.00181801,
0.02555201,
0.04233497
],
[
0.01110399,
4.53575898,
4.40668598
],
[
0.02492499,
4.69132201,
0.02663899
],
[
5.84972599,
9.16421298,
4.914642
],
[
0.04441999,
0.03866402,
0.00801
],
[
4.679971,
5.55848799,
5.746185
],
[
4.32716598,
5.61361398,
0.92226001
],
[
4.428551,
0.81168599,
5.65955498
],
[
4.447248,
0.93796101,
0.73859401
],
[
1.24858398,
5.41478499,
5.59876701
],
[
1.48497799,
5.825406,
0.69978998
],
[
1.45903799,
1.02292301,
5.44776797
],
[
1.59640002,
0.82579898,
1.07120398
],
[
4.43895902,
8.36257999,
8.56443602
],
[
4.52738999,
8.25076901,
3.92597401
],
[
4.35810798,
3.53326099,
8.53439198
],
[
4.43990497,
3.77137398,
3.70870198
],
[
1.49858399,
8.44871602,
8.223912
],
[
1.25598903,
8.34040799,
3.78847698
],
[
1.502967,
3.72055603,
8.34907602
],
[
1.54313399,
3.482592,
3.66952302
],
[
3.01546999,
6.06976201,
7.63660198
],
[
3.11375498,
6.13897898,
3.41212798
],
[
2.86021198,
1.29122699,
7.75781701
],
[
3.07158897,
1.33928301,
3.04167998
],
[
0.03003499,
6.046097,
8.039331
],
[
0.16184399,
5.90248501,
2.94765101
],
[
0.09228999,
1.320408,
7.79514899
],
[
2.83519798,
7.980152,
6.05637801
],
[
3.01205399,
7.92727899,
1.683567
],
[
3.17480701,
3.30637799,
6.02001798
],
[
5.81396202,
7.80252799,
6.22032199
],
[
0.06166201,
7.83754,
1.31485402
],
[
5.87300899,
3.12001398,
5.93808599
],
[
0.101314,
3.33395199,
1.55011701
]
] |
[
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_7412"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172386701351825058117692
|
1172386701351825058117692640899032908302044362693518801302630648292383469318720714455042843046090180480532632582103797019951290590732228900591086487361611
| 2025-04-16T21:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.447808
|
[
[
-3.97792477,
24.10084079,
-6.12185926
],
[
16.51961694,
-5.18368632,
19.54286451
],
[
-2.23130481,
0.2516509,
33.14280776
],
[
-20.8397393,
-10.4588916,
22.84633575
],
[
-10.50187008,
2.82516038,
-13.66302931
],
[
-70.45781434,
-23.52179664,
-15.05570478
],
[
11.57402971,
0.79579073,
-7.42720659
],
[
31.81906009,
26.62688001,
-28.53445069
],
[
1.78369356,
-1.11819558,
-21.00308953
],
[
-27.8744309,
2.70936396,
0.55505377
],
[
-3.63651085,
-13.59408736,
5.2751144
],
[
39.30248213,
7.46793224,
26.93480269
],
[
43.00989361,
-25.44183449,
-18.42865676
],
[
15.40820788,
26.58623844,
6.24278394
],
[
-26.54508612,
-31.67168921,
-3.00973059
],
[
-33.65966871,
-16.71995696,
4.26314417
],
[
6.15435727,
0.48958916,
10.66291876
],
[
3.22928947,
20.98329705,
0.84246315
],
[
1.11891614,
3.28251739,
-30.58453638
],
[
30.81248398,
18.99354745,
5.7780385
],
[
2.00666665,
-7.48505936,
7.95412841
],
[
-3.01434809,
0.08238873,
-0.21220582
]
] |
[] | null | null | null | null | null | null | 75.790849
| 30.269185
| null |
CO_7826442071650473258145771
|
7826442071650473258145771340063327030482559828566530288115189573428059226080109592628672677132959229403748789718344103866723122056886516030124125525755840
|
5740996394156177291583289132395378562135825936101551862584272996829155341562203255774904809388355920390055051261485372133117638718430893074242693566707780
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.90568599,
6.58515197,
1.225247
],
[
3.670065,
2.808541,
1.14208002
],
[
-0.00873698,
6.70438699,
1.004029
],
[
-0.10339499,
2.88682901,
1.07195398
],
[
5.61276221,
2.90129725,
3.54582381
],
[
-1.23780676,
-0.83005278,
3.8178868
],
[
1.81901325,
2.77335923,
3.64526781
],
[
1.62292122,
-1.03867577,
3.81462982
],
[
3.69634701,
4.74558702,
0.87493002
],
[
4.03725898,
0.883998,
0.90671802
],
[
0.00022702,
4.81975401,
0.66489201
],
[
7.26593898,
0.995745,
0.68664997
],
[
5.34775125,
4.91967924,
4.02727981
],
[
5.64172821,
0.90340722,
3.96149281
],
[
2.19932823,
4.8010522,
4.15429383
],
[
2.12910424,
0.92420225,
4.04971481
],
[
3.70028621,
2.82823925,
3.13805782
],
[
-0.05976475,
2.7412632,
3.20641783
],
[
5.830535,
6.565758,
2.04844101
],
[
5.59045702,
2.87105302,
1.59064802
],
[
1.939407,
6.72052499,
1.84754701
],
[
1.78467001,
2.76758199,
1.561289
]
] |
[
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_5580"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172328091920159974958597
|
11723280919201599749585974076412688895941228265110941673774253109404018732036485037155904805927648201068915524490240960231217922312192816606462118233219022
| 2025-04-16T15:44:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.352724
|
[
[
-0.00170697,
0.00170697,
0
],
[
0.00170697,
-0.00170697,
0
],
[
-0.00866846,
-0.01403454,
-10.3918109
],
[
0.00866846,
0.01403454,
10.3918109
],
[
-0.01403454,
-0.00866846,
-10.3918109
],
[
0.01403454,
0.00866846,
10.3918109
]
] |
[] | null | null | null | null | null | null | 10.391824
| 6.928687
| null |
CO_2276762532540149439561289
|
2276762532540149439561289961841352891250233824625071845569444241217999401488164136148922326433060583927828097318499353759039364969869960367267858457383575
|
231111595230443067852015900250059041886160371647857619245080344293961923086366725024122479121911040547892518107152392276692977793066963713461323211878567
|
[
[
3.88405694,
0,
0
],
[
0.38742809,
3.86468598,
0
],
[
-2.13577696,
-1.93237416,
4.96314423
]
] |
[
[
0.29042224,
2.8986615,
1.24078581
],
[
1.84528549,
-0.96634999,
3.72235782
],
[
0.09689797,
0.96616538,
0.80845555
],
[
2.03880964,
0.96614603,
4.15468819
],
[
-0.09687647,
-0.96614594,
3.29002756
],
[
2.23258402,
2.8984573,
1.67311618
]
] |
[
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_6432"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172775115878378784907939
|
11727751158783787849079391906138015660684647526698307575013760560209284366044079848994794617633836087781894035340312509138524051194076096193315943620207640
| 2025-04-16T17:42:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.354483
|
[
[
31.52762778,
7.69977678,
-11.68401922
],
[
-37.43772912,
-46.7402813,
46.35397186
],
[
-34.13334112,
44.96757896,
33.48998667
],
[
-26.98160111,
-58.11970823,
40.44258315
],
[
32.72097086,
42.15038743,
-31.21268102
],
[
4.19706377,
-40.45837392,
-25.81886675
],
[
-31.23916912,
50.38454386,
-50.15444873
],
[
22.79933462,
-56.08785472,
1.17105288
],
[
-15.474694,
3.23511025,
12.47708826
],
[
5.55871772,
47.23911254,
50.66040228
],
[
27.6504363,
-40.0605625,
-35.15125839
],
[
-75.01865924,
15.54575572,
27.55766479
],
[
-39.46520268,
-14.36562866,
0.97890567
],
[
-27.70362231,
-7.29499708,
16.7419394
],
[
34.48664886,
41.66119718,
12.24167576
],
[
26.03867053,
-13.85337132,
-49.92262514
],
[
-25.6965151,
-36.29448681,
1.38192915
],
[
-8.29952308,
31.10843556,
-45.55569048
],
[
23.63449341,
-2.825531,
28.49938501
],
[
-12.96402567,
3.76958106,
-8.88685119
],
[
-33.8858669,
-28.95031958,
12.49553758
],
[
42.85079707,
46.38229293,
9.35941119
],
[
46.1829815,
-4.71652042,
-16.39541111
],
[
70.65219316,
15.62386981,
-19.06970259
]
] |
[] | null | null | null | null | null | null | 81.418024
| 54.471555
| null |
CO_9188683271596818113062431
|
9188683271596818113062431635523086022230122392372662207064644324568988469922123341849511577925372817626222599702039713311949995312842711023639502750346465
|
10470818890713380283424275410142489219802559298979153844488628333208886618002083269500129820356041945837981177329165690650205318543955072914265943723738718
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44018999,
7.02086499,
2.41600398
],
[
4.45212997,
2.18449798,
2.34600103
],
[
1.44300799,
6.928128,
2.30434398
],
[
1.40655302,
2.518061,
2.022871
],
[
2.88853302,
4.57316001,
0.09487598
],
[
3.000628,
9.23522402,
0.00644099
],
[
5.836326,
4.57632697,
0.11682397
],
[
0.04199402,
0.14208801,
4.58359999
],
[
4.39848098,
5.50916402,
0.88657002
],
[
4.51183397,
0.88519098,
0.77756898
],
[
1.40844399,
5.58446102,
1.01744598
],
[
1.80666299,
1.04035898,
0.80136401
],
[
4.72701602,
8.47179201,
3.71169998
],
[
4.48791998,
3.75152602,
3.693766
],
[
1.37077397,
8.20101201,
3.82266998
],
[
1.39500098,
3.68452302,
4.015947
],
[
3.01194101,
6.23462899,
3.34006499
],
[
3.17338998,
1.28639899,
3.297659
],
[
5.88517398,
5.97055901,
3.08603001
],
[
0.22675901,
1.46159201,
3.12673099
],
[
3.15502001,
8.01759002,
1.40873699
],
[
2.96831501,
3.09002699,
1.36908601
],
[
5.85771699,
7.97126902,
1.51687902
],
[
5.68653301,
3.24689598,
1.46099298
]
] |
[
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_280"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172716269510616436107882
|
1172716269510616436107882376768873049204106869494443384245257556121480162576203751524341894028613398225045248279845947507183885124092932481902522895224802
| 2025-04-16T18:29:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.139434
|
[
[
5.89598979,
-8.32356951,
-13.0415452
],
[
-15.37168013,
8.11245541,
-42.71698536
],
[
-1.3436313,
56.73199285,
40.00392037
],
[
-13.05154293,
-42.36702897,
34.71649936
],
[
40.21421595,
2.16148828,
-9.6229072
],
[
49.00004024,
6.02360983,
12.14644869
],
[
-38.89188844,
-12.7009498,
29.60275528
],
[
-46.52035153,
7.03385893,
10.42735931
],
[
7.3304263,
-17.57758801,
24.153817
],
[
19.78743528,
62.79913382,
5.9571237
],
[
-10.86857588,
-25.46104654,
-21.46116736
],
[
-24.98027278,
-21.95490544,
-3.38004626
],
[
-27.96102433,
-26.60585622,
-1.70115082
],
[
-25.25512356,
14.60411251,
-53.29865554
],
[
18.06451181,
-0.02318573,
-48.45837719
],
[
18.49993535,
-29.47072047,
7.31391498
],
[
2.33821562,
-6.17624176,
13.73858254
],
[
-5.64400283,
4.41301959,
14.05035999
],
[
-31.1348189,
9.77973676,
16.9680818
],
[
13.79817738,
18.33466809,
-6.39781564
],
[
-12.63249766,
11.84629214,
-1.78399425
],
[
7.21682693,
-11.33199885,
-0.96899882
],
[
4.55149099,
-3.46492565,
12.27532808
],
[
66.95813757,
3.61766261,
-18.52254747
]
] |
[] | null | null | null | null | null | null | 69.566978
| 39.039709
| null |
CO_1759037858122779585745124
|
175903785812277958574512451261761053386340354357245177883151459880812821913133037414398933987393174585878855428966550060365308843719380894224030311595699
|
11472047000220690992247248032300171555601750344143269930709787734944011939605524406641538284376132435543483318987459499474158089064741210088009096408827371
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76425998,
6.62651099,
1.26144998
],
[
3.81465602,
2.86445101,
1.245249
],
[
-0.00123002,
6.59735702,
1.17222101
],
[
0.02721199,
2.94495898,
1.14203298
],
[
5.72904325,
2.88345424,
3.61669679
],
[
5.67653622,
-0.97560975,
3.65415481
],
[
1.91609124,
2.87640422,
3.59374679
],
[
1.91433024,
-0.98654277,
3.63839782
],
[
3.67266802,
4.72231301,
0.73259902
],
[
3.62650001,
0.82754802,
0.82156901
],
[
0.05654698,
4.825173,
0.79882301
],
[
0.12137601,
1.00845901,
0.769232
],
[
5.93876921,
4.78667721,
4.05543082
],
[
5.88546122,
0.97756025,
4.15036183
],
[
1.74365523,
4.71572523,
4.20682081
],
[
1.8118512,
0.95942323,
4.05231979
],
[
3.79922325,
2.90688425,
3.1913828
],
[
3.80842125,
-1.07823775,
3.25778581
],
[
-0.01854179,
2.75571424,
3.15094281
],
[
-0.02809778,
-1.07480376,
3.19544783
],
[
5.711983,
6.57499902,
1.60919002
],
[
5.64582298,
2.99416198,
1.60174598
],
[
1.87994298,
6.61787301,
1.68370199
],
[
1.77418199,
2.93995799,
1.69908999
]
] |
[
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_4843"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172729628727973924041849
|
11727296287279739240418499423255488728935464347871665685598539354812399784027661106623370683196021522003569071553874997892912014340146176872226340420212050
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.545155
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-23.56311686,
21.78327153,
11.276483
],
[
23.56311686,
-21.78327153,
-11.276483
],
[
23.59019981,
-21.79818745,
11.30015853
],
[
-23.59019981,
21.79818745,
-11.30015853
]
] |
[] | null | null | null | null | null | null | 34.04926
| 22.687451
| null |
CO_9964931366195257230298873
|
9964931366195257230298873480601514955197210355552277779491072308795852596289641391198830318567165663116637759665013001464330133261976913390077218970897934
|
6326002419989601063369497102254594324917930877351251933267531138064065800206139900068381224971511050474661618489281572353281788570860177015123517696105033
|
[
[
3.20823703,
0,
0
],
[
2.15307271,
4.54238516,
0
],
[
-0.00001407,
-0.00006755,
5.16573644
]
] |
[
[
2.68064773,
2.27115883,
2.58286811
],
[
0,
0,
0
],
[
2.02371786,
0.88523086,
1.00672592
],
[
3.33757755,
3.65708681,
4.1590103
],
[
0.65692399,
1.38590071,
3.58959509
],
[
1.49613453,
3.15641682,
1.57614112
]
] |
[
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_1289"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172566443252232153047802
|
1172566443252232153047802210137259841788621962147194913966138019298131089562315143322713261789160884060612153833204561758725420208863436221850171400099509
| 2025-04-16T16:03:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.18298
|
[
[
-10.07499608,
-20.50367052,
22.00410363
],
[
34.37176212,
12.65721566,
11.36474857
],
[
26.35312068,
19.44158564,
-10.33695248
],
[
-116.46436946,
-3.48998652,
5.0615793
],
[
-11.4757664,
11.30057133,
-66.41481654
],
[
-28.68802713,
-20.88874864,
31.74047007
],
[
20.54816005,
-3.70572546,
5.02349833
],
[
43.16860538,
-0.78398779,
-11.55189352
],
[
-14.02444577,
-5.92924319,
4.1891439
],
[
-1.02240878,
-16.91879953,
-15.46158301
],
[
6.97942065,
-16.63694536,
16.40277125
],
[
11.36744222,
-12.19013358,
15.04362211
],
[
-6.78292859,
-8.17055281,
-31.00403635
],
[
8.94381523,
57.71377395,
-67.56868652
],
[
-27.22280664,
-11.25896403,
13.02986825
],
[
1.09393228,
10.13797684,
-14.87723537
],
[
31.06796189,
-6.21784198,
16.25275596
],
[
14.80709013,
29.24678192,
12.37259109
],
[
-8.28168955,
-0.12878142,
-6.14296033
],
[
-7.82348573,
-10.5538109,
-26.1676759
],
[
-24.56432688,
-2.11859389,
51.00567123
],
[
-5.26305268,
-7.5475435,
26.62028261
],
[
62.98697837,
6.54543115,
19.41474052
]
] |
[] | null | null | null | null | null | null | 116.626536
| 40.102331
| null |
CO_6404873557447873982113482
|
640487355744787398211348295568907271325689688435005263978754693216962357694188797551881942486497201775183636439079710653358045288969683531865857574760740
|
3179304682317819882992195233807668524335810311694637630002319588137012958370382071181882656062325187866165014613453968943803418785660235919393267749899579
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81392501,
6.84115602,
1.13295399
],
[
3.631949,
2.89352501,
1.27150699
],
[
-0.04255299,
6.61228099,
1.19942897
],
[
0.14500801,
2.69954599,
1.11777698
],
[
5.67758124,
2.80012321,
3.77893179
],
[
5.6762792,
-1.03739077,
3.55508579
],
[
1.92510223,
2.9104482,
3.76407181
],
[
1.80850723,
-0.85299578,
3.55996481
],
[
3.88417202,
4.79356403,
0.79399501
],
[
3.93091901,
1.081944,
0.86850698
],
[
0.13310602,
4.72706401,
0.77609998
],
[
-0.18450998,
0.85035,
0.699142
],
[
5.88772721,
4.67418323,
4.12474383
],
[
5.73391824,
0.76596121,
4.14549282
],
[
2.01353521,
4.83711325,
4.0189268
],
[
1.6750012,
0.97377324,
4.10025679
],
[
3.75725325,
2.90637624,
3.17927183
],
[
3.76068724,
6.39520422,
3.0665148
],
[
0.02900225,
-1.09001279,
3.22809283
],
[
5.73427501,
6.76794901,
1.67968802
],
[
6.00296,
2.88389203,
1.681232
],
[
1.90153902,
6.90943899,
1.512349
],
[
1.78722398,
2.63309598,
1.72090199
]
] |
[
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_6262"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1172491241087989799179855
|
11724912410879897991798550539604356967797755235370936571307136174013684267652677993002958435113113884263300965470092812605064946690266388983363500096793191
| 2025-04-16T17:07:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,941.655626
|
[
[
18.2790472,
24.29768278,
-26.14895365
],
[
-18.2790472,
-24.29768278,
26.14895365
],
[
-24.95873796,
-30.01854036,
44.99226894
],
[
24.95873796,
30.01854036,
-44.99226894
],
[
18.28650529,
24.2910081,
26.1020434
],
[
-18.28650529,
-24.2910081,
-26.1020434
],
[
24.95828326,
30.01828838,
45.0449793
],
[
-24.95828326,
-30.01828838,
-45.0449793
],
[
-65.84624578,
-55.28839808,
-10.52021463
],
[
65.84624578,
55.28839808,
10.52021463
],
[
63.3011907,
-55.75079953,
-7.75355764
],
[
-63.3011907,
55.75079953,
7.75355764
],
[
65.80731826,
55.2474346,
-10.52113791
],
[
-65.80731826,
-55.2474346,
10.52113791
],
[
-63.33381443,
55.76542184,
-7.76644468
],
[
63.33381443,
-55.76542184,
7.76644468
],
[
-28.71571145,
-2.00731728,
-31.59664674
],
[
28.71571145,
2.00731728,
31.59664674
],
[
-15.45014389,
-29.75675867,
-1.45754551
],
[
15.45014389,
29.75675867,
1.45754551
],
[
-28.747447,
-2.0160486,
31.50823395
],
[
28.747447,
2.0160486,
-31.50823395
],
[
15.42414558,
29.77504009,
-1.42804211
],
[
-15.42414558,
-29.77504009,
1.42804211
]
] |
[] | null | null | null | null | null | null | 86.621071
| 57.879437
| null |
CO_1051349735510986428617335
|
10513497355109864286173352987553783643060199391417046608274010738199788773037082004352952804047274783632027865988216781309804057527589561314880062316613979
|
1103112727730970173809627726372224491566644400711068494832257355750555267904030168838875710727603312994706952938725399080090402489704239311992120507096513
|
[
[
4.68552034,
0,
0
],
[
0.24921047,
4.98057963,
0
],
[
0,
0,
8.38867336
]
] |
[
[
1.84595759,
2.95148675,
3.11213798
],
[
3.08877302,
2.02909269,
5.27653547
],
[
4.14248718,
2.02909439,
1.08216522
],
[
0.79224348,
2.95148524,
7.30650833
],
[
1.72135246,
0.46119713,
1.08219884
],
[
3.21337816,
4.51938246,
7.30647471
],
[
0.66763834,
0.46119528,
5.27650181
],
[
4.26709232,
4.5193843,
3.11217165
],
[
1.57074794,
1.75374668,
4.28067581
],
[
3.36398267,
3.22683276,
4.10799765
],
[
0.94754301,
1.75376678,
0.08636609
],
[
3.98718765,
3.22681271,
8.30230713
],
[
3.23937753,
0.73654299,
0.08633889
],
[
1.69535308,
4.24403645,
8.30233433
],
[
3.86258251,
0.73652294,
4.28070306
],
[
1.07214805,
4.2440566,
4.1079704
],
[
0.32181972,
3.02947075,
2.26598999
],
[
4.61291094,
1.95110868,
6.12268351
],
[
2.61062938,
1.95106228,
1.92837341
],
[
2.32410127,
3.02951716,
6.4602999
],
[
0.19721458,
0.53918099,
1.92834664
],
[
4.73751608,
4.44139845,
6.46032668
],
[
2.19949614,
0.53922739,
6.12271024
],
[
2.73523452,
4.44135205,
2.26596317
]
] |
[
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_3728"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.