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_2246425970766730306483668
|
2246425970766730306483668239490468868579642849958022730813528058407925741531330727212782730885779348273735154379168809696284311428468119716723109548145188
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,917.805528
|
[
[
-2.48384443,
-36.78211703,
19.05844551
],
[
2.48384443,
36.78211703,
-19.05844551
],
[
4.27074214,
10.36566566,
-13.93363321
],
[
-4.27074214,
-10.36566566,
13.93363321
],
[
-2.48384443,
-36.78211703,
-19.05844551
],
[
2.48384443,
36.78211703,
19.05844551
],
[
-4.27074214,
-10.36566566,
-13.93363321
],
[
4.27074214,
10.36566566,
13.93363321
],
[
43.84426927,
44.85684113,
-7.53043053
],
[
-43.84426927,
-44.85684113,
7.53043053
],
[
-32.19367842,
24.40572695,
9.41974754
],
[
32.19367842,
-24.40572695,
-9.41974754
],
[
-43.84426927,
-44.85684113,
-7.53043053
],
[
43.84426927,
44.85684113,
7.53043053
],
[
32.19367842,
-24.40572695,
9.41974754
],
[
-32.19367842,
24.40572695,
-9.41974754
],
[
12.96874141,
11.91732583,
23.64121
],
[
-12.96874141,
-11.91732583,
-23.64121
],
[
14.93781662,
25.11889792,
4.46738794
],
[
-14.93781662,
-25.11889792,
-4.46738794
],
[
12.96874141,
11.91732583,
-23.64121
],
[
-12.96874141,
-11.91732583,
23.64121
],
[
-14.93781662,
-25.11889792,
4.46738794
],
[
14.93781662,
25.11889792,
-4.46738794
]
] |
[] | null | null | null | null | null | null | 63.175656
| 37.181355
| null |
CO_8160168221745590773274802
|
8160168221745590773274802243403565894802961032754811228055806390315982741238481924763715706608559641266815045022988943615870694090136440199983571827972532
|
5197099224319620438767665171070996567336088545330932263351046100878401423826420121634758649053968307645241602716101509672106994758852711126444999125910020
|
[
[
6.4000409,
0,
0
],
[
0.6794942,
6.77760241,
0
],
[
0,
0,
11.46904424
]
] |
[
[
2.7223747,
4.01640095,
4.25493371
],
[
4.35716059,
2.76120152,
7.21411092
],
[
5.79644883,
2.76120382,
1.47954279
],
[
1.28308648,
4.01639898,
9.98950204
],
[
2.38262774,
0.6275998,
1.4795888
],
[
4.69690757,
6.15000293,
9.98945603
],
[
0.94333942,
0.62759731,
7.21406497
],
[
6.13619582,
6.15000536,
4.25497972
],
[
2.26491489,
2.38650904,
5.85256563
],
[
4.81462041,
4.39109349,
5.616479
],
[
1.41366876,
2.38653645,
0.11808024
],
[
5.66586661,
4.39106614,
11.35096412
],
[
4.47487343,
1.00229208,
0.11804306
],
[
2.60466187,
5.77531045,
11.35100131
],
[
5.32611964,
1.00226473,
5.85260289
],
[
1.7534156,
5.7753378,
5.61644181
],
[
0.64583515,
4.12252214,
3.09807505
],
[
6.43370008,
2.6550804,
8.37096958
],
[
3.69874254,
2.65501727,
2.63648373
],
[
3.38079276,
4.1225852,
8.83256077
],
[
0.30608818,
0.73372073,
2.63644707
],
[
6.77344706,
6.04388174,
8.83259737
],
[
3.04104579,
0.73378385,
8.37100618
],
[
4.03848952,
6.04381868,
3.09803845
]
] |
[
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_3151"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2246354483313897052135295
|
2246354483313897052135295091584039967650481400067598516166945653681816719798880435834360170653506474729914381252141265984213471539510692257647261557751668
| 2025-04-16T17:31:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.565825
|
[
[
-81.94695051,
-8.29502449,
-60.8198859
],
[
0.17396375,
6.00142438,
0.22594648
],
[
47.47476994,
-74.33796533,
-68.40825329
],
[
11.32355407,
84.6424968,
52.409625
],
[
61.71439491,
29.77447328,
37.02081776
],
[
-11.22214948,
-22.83807329,
16.99999913
],
[
-8.03735661,
25.87478152,
46.33284984
],
[
39.73978788,
-31.65250545,
6.81960328
],
[
6.49842974,
30.66418274,
46.05080002
],
[
-27.08086498,
-7.73828443,
-11.08595867
],
[
34.71747896,
1.90431728,
13.71661397
],
[
8.27916379,
1.67021311,
13.61850468
],
[
17.16969504,
71.96078001,
11.7340849
],
[
15.03810201,
-84.91214232,
35.07954605
],
[
-39.579152,
51.22478928,
50.95578051
],
[
-9.69042165,
-75.09771076,
-29.80235379
],
[
-94.11776727,
-17.52539548,
-26.82213368
],
[
50.9816248,
8.7185123,
31.95399809
],
[
-3.02495454,
1.22342038,
-13.41027989
],
[
41.83547577,
19.67806864,
21.21669455
],
[
22.1176611,
4.13995279,
-11.09363364
],
[
-7.85394099,
-11.51821317,
-71.30208242
],
[
-76.75363735,
17.9541027,
2.5275715
],
[
2.24308652,
-21.51619341,
-93.91784032
]
] |
[] | null | null | null | null | null | null | 111.622919
| 62.610027
| null |
CO_8121535911375636320862935
|
8121535911375636320862935834077439391154348407744639990707914733210857471885883545966374026891476101169661743265611033229167810960950631270771853530124483
|
8414722490346495493534395359344957025302810926002096116999413545439902678041192636455471494610778733643678442089151523412950209126130836648080589308883808
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.95057302,
6.567978,
1.27876402
],
[
3.91720702,
2.82834799,
1.21066103
],
[
-0.14651701,
6.69829298,
1.31496599
],
[
-0.064542,
2.72211497,
1.21328199
],
[
5.63177624,
2.84646422,
3.7229858
],
[
5.59201222,
-0.87745478,
3.6663478
],
[
1.92480721,
2.92173921,
3.50156084
],
[
1.80871324,
-0.8284708,
3.56882382
],
[
3.91054002,
4.745867,
0.66818301
],
[
4.086494,
0.941395,
0.67951402
],
[
-0.32350801,
4.69581202,
0.86139198
],
[
-0.13330901,
0.92030999,
0.74533298
],
[
5.51900523,
4.64265421,
4.17681784
],
[
5.5865772,
0.99107623,
3.96957081
],
[
2.24599124,
4.68071624,
3.61312183
],
[
2.03427922,
1.0422682,
4.1207968
],
[
3.98074422,
2.85871822,
3.2020908
],
[
3.74502725,
-0.98183976,
3.13647881
],
[
0.05112921,
2.74205723,
3.25863583
],
[
-0.11306877,
-1.16349376,
3.21911581
],
[
5.68514498,
6.79594402,
1.74562298
],
[
5.79037601,
2.86885403,
1.82598701
],
[
2.07322201,
6.69775301,
1.59002301
],
[
1.96988798,
2.83763701,
1.70468101
]
] |
[
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_5082"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2255661261968903556391459
|
2255661261968903556391459557052343666728249676719782572608589247671167788507270112744278853528956152714123376878135594504650324423905760252184120676899580
| 2025-04-16T18:34:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.599643
|
[
[
3.82569856,
19.01708312,
0.16432276
],
[
23.09353024,
-37.89838849,
21.1580513
],
[
-8.3622173,
-14.97345592,
4.7004287
],
[
-15.49737605,
-24.32508737,
-10.24134065
],
[
-14.12975437,
56.15152827,
-37.52601591
],
[
45.19630317,
-2.33105849,
10.73668801
],
[
1.1106534,
2.74485632,
-7.29272329
],
[
-46.87733253,
14.91463089,
-2.51115786
],
[
-1.27228278,
-3.25171954,
-11.56890852
],
[
24.24197781,
8.41055506,
17.46690624
],
[
-32.37991369,
15.02888088,
12.30308941
],
[
-27.07875909,
-9.52227895,
-26.27626593
],
[
-13.12837673,
-30.77459185,
7.17689884
],
[
-35.34526659,
-4.05786474,
-29.85513408
],
[
13.94429572,
10.81289186,
-27.93666307
],
[
48.17226933,
17.22271317,
21.92679418
],
[
-2.60994608,
19.39912472,
2.75043248
],
[
35.34435011,
-61.20828028,
52.93507741
],
[
9.29938968,
5.42949547,
-4.48638312
],
[
-22.83710783,
-35.86777364,
11.15258493
],
[
-22.49495213,
-33.22067695,
38.34357221
],
[
11.6427409,
41.98244066,
-48.84315435
],
[
26.14208332,
46.31699622,
5.72290061
]
] |
[] | null | null | null | null | null | null | 88.305148
| 39.864855
| null |
CO_8641228333552880891203696
|
8641228333552880891203696118039731748317283182494411394940414195375599848877908363411169891494865454746648964332040417144758046425156502039584315424375745
|
8594841087842894995501739353019311051533228196028814304350729881347981960901165303843585918655587136760753606035644051618230840240639303836243978546265868
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45765802,
7.01852798,
2.26444301
],
[
4.442762,
2.27338002,
2.25067599
],
[
1.405605,
7.25140502,
2.29580602
],
[
1.44619099,
2.30079902,
2.38317398
],
[
3.11264001,
4.38050102,
0.13446801
],
[
2.89334303,
9.277659,
4.547346
],
[
0.09709,
4.61623398,
0.09266899
],
[
0.013306,
0.09121502,
0.05732201
],
[
4.42304301,
5.54852999,
0.92327402
],
[
4.308151,
0.89931001,
0.866467
],
[
1.72798402,
5.53859802,
0.74871098
],
[
1.59832702,
0.92411398,
0.98009199
],
[
4.49998501,
8.49759898,
3.70853301
],
[
4.59923897,
3.76618698,
3.75561799
],
[
1.382117,
8.16648298,
3.97671898
],
[
1.24515799,
3.75366501,
3.53779598
],
[
2.90375702,
1.35558701,
3.21714198
],
[
5.85148301,
6.22506802,
3.04559298
],
[
5.92159699,
1.355128,
3.252798
],
[
2.985931,
8.04795802,
1.52609702
],
[
3.02585001,
3.24719099,
1.424935
],
[
5.85062802,
7.95491099,
1.51886698
],
[
5.83760402,
2.96596303,
1.21711498
]
] |
[
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_686"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2255348097715771725524956
|
2255348097715771725524956274424796709199661895628961703784309328806193643156896948738413519737449479345657258502939820322800276448522358119601002361123746
| 2025-04-16T19:05:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.897236
|
[
[
27.71091959,
14.26726031,
-48.04587353
],
[
60.6622166,
-20.63699271,
4.11652215
],
[
-27.24391452,
-52.13802734,
-7.52899622
],
[
-72.88928393,
52.28453045,
9.52703632
],
[
-31.56925603,
43.5569788,
-13.35919241
],
[
3.94305501,
-27.16918661,
-25.92882823
],
[
33.07449548,
16.65333097,
62.48818197
],
[
-4.79615944,
-16.5509816,
71.6355136
],
[
-32.7452622,
44.91766729,
0.22556171
],
[
-15.96248531,
11.54616334,
7.30584136
],
[
23.35813131,
-22.11642271,
29.96369609
],
[
14.10359525,
15.76104676,
-1.99720743
],
[
21.83293122,
35.80788492,
-10.44007846
],
[
22.21506398,
-70.32742364,
3.97673536
],
[
-22.75234708,
4.13832255,
-9.88251308
],
[
-13.89257885,
-3.03596672,
-8.49596616
],
[
-26.70043239,
8.53867878,
-13.993249
],
[
7.51030907,
-3.18417,
18.3828238
],
[
38.85923668,
-13.57329432,
-7.86798941
],
[
-23.28971427,
-2.55943276,
-0.06654218
],
[
-3.85174584,
-3.05198144,
32.81887063
],
[
36.66163317,
-12.25582921,
-11.57710133
],
[
-0.52796402,
-4.39040747,
-52.55104883
],
[
-13.71044324,
3.51824473,
-28.70618256
]
] |
[] | null | null | null | null | null | null | 90.206897
| 45.256411
| null |
CO_1051698238224636582551833
|
10516982382246365825518336924995519656013083802387781858211761472073426204568061047970051562099904428566217409281383489315758206260413862127990165694657571
|
2674126483873046238540721069126004032048221039192850622882691622133262646860111177050443295994482280046071874333051643995637985427489821301954835543338796
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82846299,
6.57977903,
1.24295603
],
[
3.75961402,
2.80023598,
1.20862401
],
[
-0.00176502,
6.78425502,
1.20448399
],
[
0.08893797,
2.86650802,
1.21964598
],
[
5.69106023,
2.87501021,
3.65635582
],
[
5.6937802,
-0.8341648,
3.66179481
],
[
1.88764722,
2.74100523,
3.56866882
],
[
1.92920224,
-1.01739978,
3.5468038
],
[
3.94103799,
4.59216599,
0.79839099
],
[
3.895371,
0.81416402,
0.725306
],
[
-0.08514398,
4.83837502,
0.76156099
],
[
-0.10351998,
1.01950098,
0.79899198
],
[
5.45870723,
4.79924321,
4.13062283
],
[
5.59480723,
1.08750825,
4.11169882
],
[
2.11295322,
4.64143223,
4.0580358
],
[
1.88339221,
0.8773572,
4.06552683
],
[
3.77121723,
2.67872122,
3.25460879
],
[
3.83278521,
-0.83902577,
3.14158579
],
[
-0.08884479,
3.04854024,
3.21023082
],
[
0.00565923,
-0.90308379,
3.2839178
],
[
5.743801,
6.69900499,
1.59711298
],
[
5.58357401,
2.87076399,
1.69812498
],
[
1.89652099,
6.645864,
1.70720402
],
[
1.87962002,
2.69587302,
1.67725799
]
] |
[
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_4975"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8881244896481566568085438
|
8881244896481566568085438385885982151824508986318039360900559597319038490593433054476546680679442178890933258936396289235342947297015861234068702077231252
| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.622023
|
[
[
25.85468101,
27.99694364,
5.75848385
],
[
-16.40908891,
-27.4950269,
6.79413669
],
[
-8.7006649,
47.30871926,
-9.14420423
],
[
-2.17403981,
-17.48212312,
18.28603671
],
[
-57.63614966,
56.29097221,
13.76232801
],
[
32.93406513,
-29.40648037,
23.44799936
],
[
34.68118877,
16.94254528,
5.61622735
],
[
-51.52280512,
55.42542808,
-26.26565267
],
[
-13.59431811,
-25.16372351,
-34.26941275
],
[
7.54557748,
-29.55858739,
12.27404071
],
[
-47.14121304,
13.70229262,
25.93120705
],
[
-9.05821924,
-28.23304867,
-2.94572097
],
[
12.28934874,
-12.19249145,
-39.35903338
],
[
6.36018229,
6.20799119,
-16.56675821
],
[
31.58142958,
-2.84406441,
16.54992525
],
[
30.69574305,
-17.31283292,
-1.55233882
],
[
16.21756429,
-29.65143591,
-36.32746048
],
[
-0.98284451,
-23.98542233,
5.0990306
],
[
26.59127582,
2.67665615,
-5.97330631
],
[
-30.10626715,
20.1987215,
2.0361491
],
[
-13.38647128,
-11.26423923,
-29.33268309
],
[
-2.18167287,
4.10098309,
25.00623598
],
[
2.91727392,
32.98613194,
-5.44248755
],
[
8.78721642,
45.13344814,
54.17017447
],
[
14.7277937,
49.41660873,
53.52758248
],
[
22.23564014,
-36.8052399,
-47.19721163
],
[
14.45843499,
37.12729509,
58.44711536
],
[
28.57824769,
-28.56161037,
-30.8617589
],
[
-8.09704234,
33.86267409,
4.95655043
],
[
-9.33791147,
8.75734893,
-45.45337621
],
[
0.34766165,
-8.93799444,
8.13011397
],
[
-6.45500363,
-13.64612614,
-24.10815221
],
[
-2.90444974,
-26.65760085,
18.57943478
],
[
22.67577234,
14.99994402,
9.71328574
],
[
-1.67227001,
-26.59003743,
27.82495271
],
[
30.14173175,
-24.73298033,
24.07688552
],
[
-4.37959802,
-25.73116799,
3.60976369
],
[
-15.10912889,
-5.26973416,
-5.68938108
],
[
-5.44167611,
-48.85555894,
26.81622173
],
[
26.47925742,
-25.11777164,
-8.52294407
],
[
-39.70050335,
-19.24656272,
10.81704786
],
[
-24.649689,
-25.02101938,
7.67941042
],
[
-2.53953498,
22.90082329,
-18.13959646
],
[
2.25837361,
28.41307131,
-30.80270992
],
[
-28.82158714,
48.74581433,
-36.77624699
],
[
3.64372405,
-3.43154626,
-14.17988999
]
] |
[] | null | null | null | null | null | null | 81.731273
| 41.190201
| null |
CO_1195692376300776194001373
|
11956923763007761940013738342642499257278000666618830300500590513444046038547474071335793891987242669931454222650127998906960522962020830667537745021585785
|
5782466181697102312703828692450628127823472423082955571150379228836705284581221110323152434633258657809522943204955380093046952804853296917244045187708437
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.38249998,
7.12471703,
6.81402801
],
[
4.49206698,
6.87941601,
2.37777299
],
[
4.46037498,
2.07359402,
7.09027399
],
[
4.45492101,
2.60528603,
1.98040802
],
[
1.60348602,
6.75080202,
7.11305301
],
[
1.50051199,
7.12512301,
2.21990502
],
[
1.51056001,
2.38348302,
6.70152202
],
[
1.48988601,
2.04513598,
2.61758299
],
[
2.94317602,
4.73114498,
4.79066101
],
[
2.90463101,
4.79286599,
9.08001299
],
[
3.01304303,
9.20233099,
4.56217302
],
[
2.90922702,
0.068338,
9.27418099
],
[
5.86019697,
4.67149299,
4.79107298
],
[
5.89617499,
4.73197002,
9.20802198
],
[
5.89155898,
9.11526398,
4.89657499
],
[
5.86556701,
0.005227,
9.08749101
],
[
4.37233301,
5.65149502,
5.71924199
],
[
4.43711499,
5.52205599,
0.954777
],
[
4.34040198,
0.81863699,
5.611565
],
[
4.655843,
0.97250602,
0.83248498
],
[
1.46797902,
5.42812899,
5.87355701
],
[
1.52735001,
5.63323201,
0.74644198
],
[
1.42722697,
0.88595501,
5.46046299
],
[
1.41029399,
0.72021902,
0.82344901
],
[
4.39651598,
8.461512,
8.11966498
],
[
4.44827402,
8.355702,
3.92955199
],
[
4.39603697,
3.59245698,
8.31713398
],
[
4.356535,
3.962345,
3.83631699
],
[
1.56540002,
8.16835701,
8.52331202
],
[
1.46615002,
8.38848702,
3.82901598
],
[
1.48673401,
3.87982801,
8.24788098
],
[
1.443603,
3.65244298,
4.02611001
],
[
3.185113,
6.18963802,
7.91435701
],
[
2.77511297,
6.02896599,
3.18735999
],
[
2.85021201,
1.450844,
7.81203202
],
[
3.14344902,
1.546893,
3.02272401
],
[
5.84723002,
6.17467199,
7.995442
],
[
0.09644298,
6.103047,
3.392685
],
[
0.145075,
1.47830703,
7.83290499
],
[
2.74471,
7.97636299,
6.11147002
],
[
3.23033199,
8.05210698,
1.47058601
],
[
3.13670402,
3.28376,
6.06833202
],
[
0.12540199,
7.767752,
6.12609298
],
[
5.85948999,
7.78807299,
1.53493799
],
[
5.88171401,
3.05327299,
6.11079997
],
[
0.21276,
3.22538302,
1.64776498
]
] |
[
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_7278"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8895672208197343553618787
|
8895672208197343553618787930275521299447677185729618191888649408328400347257584860399356440283306950070653638115494479591571263676808818190815800114606970
| 2025-04-16T17:08:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.253354
|
[
[
3.77659833,
7.57992968,
6.40889775
],
[
4.70861443,
-19.2732677,
1.46159647
],
[
-1.7769631,
6.76221256,
12.84019781
],
[
-8.0376856,
-10.01334433,
13.56570316
],
[
4.26280131,
-6.21699543,
-0.60817693
],
[
0.10517582,
5.56528709,
0.07466478
],
[
-1.17019219,
0.07786919,
-16.81099319
],
[
-4.29713228,
5.46814326,
-3.19169095
],
[
-28.58865114,
23.90399226,
2.69656073
],
[
5.49985759,
-5.17089696,
-3.94584662
],
[
27.50490572,
17.42898608,
-2.04277453
],
[
-19.65365132,
26.03833474,
28.42555263
],
[
11.60316249,
-23.95225982,
-16.61793657
],
[
-11.40475366,
7.69625753,
-9.26549245
],
[
14.29694576,
-12.46334052,
6.00713333
],
[
-0.6768601,
20.40901028,
0.73958207
],
[
-11.75284198,
-4.09758303,
-3.23012894
],
[
-0.34973271,
-7.19157721,
0.53666051
],
[
16.43523416,
-28.64856789,
18.7088739
],
[
6.75655939,
-29.67346733,
13.04141921
],
[
-11.13572367,
15.56368748,
-17.42842635
],
[
-7.98665418,
20.97590181,
-17.41479752
],
[
11.88097985,
-10.76831145,
-13.95057828
]
] |
[] | null | null | null | null | null | null | 43.269769
| 20.791778
| null |
CO_8479361467133370644196651
|
8479361467133370644196651629771732834994105483182660948633974233627574989705951660714022347681450740942113516414444360256299446963071579862960312163636528
|
5982158634439568090645689568256035127747567512534349697628778456975011970601721783433323909027037204246474919450783460083189219143669433916675791494392622
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46999299,
7.05408901,
2.25223701
],
[
4.47282102,
2.34289899,
2.34788802
],
[
1.39617798,
6.98205899,
2.21448302
],
[
1.49261899,
2.32801699,
2.34194499
],
[
2.976129,
4.52596401,
0.209305
],
[
2.99057501,
9.29362598,
4.59055798
],
[
5.92693099,
4.60183898,
0.01482601
],
[
0.03818601,
0.04500002,
4.59982599
],
[
4.523664,
5.50502897,
0.93943001
],
[
4.42696998,
0.95366498,
0.88293002
],
[
1.42762201,
5.48710902,
0.96203397
],
[
1.51496599,
0.881466,
0.79945998
],
[
4.41112599,
8.42529299,
3.693279
],
[
4.43850202,
3.68065601,
3.85663999
],
[
1.39099802,
8.44355299,
3.60498599
],
[
1.56361701,
3.62588198,
3.81974199
],
[
2.997474,
1.40906699,
3.204862
],
[
5.91031398,
6.11181901,
3.245235
],
[
5.90528298,
1.49045402,
3.19075202
],
[
2.92822501,
7.92332498,
1.38174202
],
[
2.987868,
3.26223497,
1.549268
],
[
5.92959598,
7.809449,
1.333471
],
[
5.921804,
3.34567898,
1.54658999
]
] |
[
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_813"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8885487841863769308927173
|
888548784186376930892717378685474820535840244406937498430871773701415948460220567238709417190483650968236399150685815205896315496490341389882069264597315
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.177521
|
[
[
-24.36282548,
16.96857161,
6.03703565
],
[
0.34845214,
-24.40986172,
-51.5620755
],
[
57.62242287,
25.7347569,
69.73276342
],
[
-26.28162521,
3.52360401,
-21.23691397
],
[
-20.74195165,
65.87443406,
-27.86878481
],
[
-0.13975877,
5.73425565,
20.94185057
],
[
14.36524389,
8.36575042,
22.9283887
],
[
4.83540207,
48.56668749,
-27.08675597
],
[
-33.26036693,
-3.16431439,
-41.60948031
],
[
5.7250484,
18.50974424,
-10.42957704
],
[
8.66436083,
-17.52699769,
-42.32752076
],
[
-22.78059141,
13.15349338,
35.77230168
],
[
24.74523797,
-6.80906676,
-24.98129403
],
[
-12.4538813,
11.02737146,
-15.24404594
],
[
-36.83862637,
-25.05321644,
20.11614365
],
[
24.57675242,
29.33797924,
21.27854903
],
[
19.47739283,
30.96177163,
-15.3432679
],
[
34.3033731,
-36.80037043,
28.66723409
],
[
39.06581736,
-36.40726059,
15.41647769
],
[
1.09230204,
-74.15634756,
13.20406983
],
[
-19.85778324,
-62.75489627,
57.76546987
],
[
-21.72186468,
23.98870375,
-22.47117156
],
[
-16.38253087,
-14.6647988,
-11.69939011
]
] |
[] | null | null | null | null | null | null | 94.049347
| 47.543518
| null |
CO_2549809893447547848848413
|
2549809893447547848848413956944862441853659420465942859650667401508990407678846100840472099509229416326512324521178016945543447936858708548804831497040561
|
466260568993373273614171069341565722361410864167996961947681074398010815030429715991576407002086217226633038704962999689402881643655791972369255476336782
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.35692898,
7.06860699,
2.262854
],
[
4.50009502,
2.39415399,
2.49664001
],
[
1.25139302,
7.02676399,
1.98439601
],
[
1.466038,
2.24164198,
2.41368798
],
[
3.12080198,
4.48426701,
0.271355
],
[
3.02808801,
0.09226999,
0.00954202
],
[
0.06820402,
4.64535,
4.58967801
],
[
0.06542202,
9.08530202,
4.55757098
],
[
4.62721102,
5.55815498,
1.10476202
],
[
4.44923701,
0.90624001,
0.85281899
],
[
1.585631,
5.57254998,
1.00819998
],
[
1.423659,
0.94227899,
0.63888898
],
[
4.28388198,
8.22283697,
3.85938801
],
[
4.52081602,
3.67673999,
3.86751098
],
[
1.52152599,
8.411707,
3.576557
],
[
1.47232399,
3.60968201,
3.72250102
],
[
2.95457799,
1.33212102,
3.11855002
],
[
5.78852097,
6.26874102,
3.20289801
],
[
5.82164398,
1.41781201,
3.13631301
],
[
2.852118,
8.19391299,
1.49551502
],
[
3.05198502,
3.31430501,
1.44703
],
[
5.78972999,
7.976181,
1.42499898
],
[
0.11877002,
3.35573398,
1.51064198
]
] |
[
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_896"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8885767120112741044673140
|
8885767120112741044673140180289285741814200109429667917276468291082237425586217726302567170602270769328835652632546486763280799674454329939072980534330907
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,956.067412
|
[
[
36.33591207,
-50.12234256,
24.94177194
],
[
-36.33591207,
50.12234256,
-24.94177194
],
[
-67.46624626,
-10.81916763,
27.84057558
],
[
67.46624626,
10.81916763,
-27.84057558
],
[
36.33591207,
-50.12234256,
-24.94177194
],
[
-36.33591207,
50.12234256,
24.94177194
],
[
67.46624626,
10.81916763,
27.84057558
],
[
-67.46624626,
-10.81916763,
-27.84057558
],
[
7.08706617,
22.16445951,
-20.25738571
],
[
-7.08706617,
-22.16445951,
20.25738571
],
[
11.42425933,
-15.95904307,
10.57171436
],
[
-11.42425933,
15.95904307,
-10.57171436
],
[
-7.08706617,
-22.16445951,
-20.25738571
],
[
7.08706617,
22.16445951,
20.25738571
],
[
-11.42425933,
15.95904307,
10.57171436
],
[
11.42425933,
-15.95904307,
-10.57171436
],
[
-2.86952392,
0.58483718,
-5.09630919
],
[
2.86952392,
-0.58483718,
5.09630919
],
[
29.85861116,
-8.52928976,
-22.44282954
],
[
-29.85861116,
8.52928976,
22.44282954
],
[
-2.86952392,
0.58483718,
5.09630919
],
[
2.86952392,
-0.58483718,
-5.09630919
],
[
-29.85861116,
8.52928976,
-22.44282954
],
[
29.85861116,
-8.52928976,
22.44282954
]
] |
[] | null | null | null | null | null | null | 73.782426
| 39.643697
| null |
CO_2314175587967158146453411
|
231417558796715814645341198595638851585173351231627486574444358421197481971530827978691323322920564385499566442684307354545922036875030697393295793594842
|
3545195382829523374222963910542603424029662562827072535156795100919391873255201473948799168000568757523030568696184433994974416257170275695753985550665641
|
[
[
5.18995437,
0,
0
],
[
1.35970191,
5.35371468,
0
],
[
0,
0,
9.36344519
]
] |
[
[
2.68686699,
3.17260652,
3.47377156
],
[
3.86278944,
2.18110852,
5.88967416
],
[
5.0299448,
2.18111037,
1.20791392
],
[
1.51971166,
3.17260488,
8.15553191
],
[
2.00701614,
0.49574922,
1.20795146
],
[
4.54264031,
4.85796603,
8.15549437
],
[
0.83986071,
0.49574717,
5.88963662
],
[
5.70979574,
4.85796803,
3.4738091
],
[
2.12142749,
1.88513407,
4.77809463
],
[
4.42822888,
3.46858098,
4.58535109
],
[
1.43113388,
1.88515567,
0.09640194
],
[
5.11852261,
3.46855946,
9.26704351
],
[
3.74837802,
0.79172352,
0.09637156
],
[
2.8012784,
4.56199152,
9.26707389
],
[
4.43867174,
0.79170195,
4.77812501
],
[
2.11098464,
4.56201315,
4.58532071
],
[
1.01561082,
3.25643288,
2.52930029
],
[
5.53404555,
2.09728216,
6.83414543
],
[
3.31619207,
2.09723224,
2.15245237
],
[
3.23346437,
3.25648285,
7.21099319
],
[
0.33575996,
0.57957542,
2.15242246
],
[
6.21389647,
4.77413967,
7.2110231
],
[
2.5536135,
0.57962534,
6.83417528
],
[
3.99604293,
4.7740897,
2.52927038
]
] |
[
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_3395"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8857304541606154727677401
|
8857304541606154727677401707899990694005247727514476032957357587659521418893895296748863514668780730353254152979256219106388706120047016636417006246744877
| 2025-04-16T20:20:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.731368
|
[
[
11.0970269,
30.00684246,
0.40304471
],
[
28.72508658,
6.91716725,
0.15098074
],
[
-13.48128555,
18.46349849,
-9.79508671
],
[
-24.82167993,
12.44562564,
-8.12027025
],
[
17.27578054,
-13.52585916,
-10.59092641
],
[
8.20156046,
-7.67309275,
-1.67932919
],
[
-14.07411961,
-32.51758752,
-8.36992737
],
[
-10.11987745,
-9.84141654,
1.25306392
],
[
-20.13276709,
-23.00874174,
-37.97685252
],
[
-6.97539064,
-1.70741951,
13.07585522
],
[
14.38967508,
25.97119799,
-7.22289996
],
[
12.88580682,
2.34322497,
7.68948517
],
[
-29.44967572,
2.24033001,
-1.79453785
],
[
-14.22583506,
14.094514,
-22.68544816
],
[
20.20343696,
36.2750089,
62.60267687
],
[
4.40978715,
33.90028648,
-32.26736386
],
[
24.85838972,
-15.78582082,
-9.18914166
],
[
7.86739484,
-51.9304393,
50.26770524
],
[
-4.27295986,
11.63680093,
-20.34285994
],
[
3.99123875,
5.51792214,
-21.98342243
],
[
-9.0560924,
-24.74777054,
39.33548383
],
[
3.43484863,
-16.24653626,
-3.83773932
],
[
-10.73036327,
-2.8277139,
21.07751648
]
] |
[] | null | null | null | null | null | null | 75.120904
| 31.810207
| null |
CO_6260040916658023446318900
|
6260040916658023446318900554687075308858007052611859753456184563164030467617926819193037753209761265220840431964468891962827111526961252734922663831418562
|
8720263912296308963133658997625115285825984288603676986271913839289422037219581474859810912517735969545074255933800754182125474268218729189039159567226527
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.49865799,
7.03775601,
2.26633202
],
[
4.40362098,
2.26332798,
2.32869402
],
[
1.40860602,
7.03535,
2.206265
],
[
1.46744,
2.29594298,
2.379683
],
[
2.975195,
4.58969701,
0.21444501
],
[
2.95096598,
9.230169,
4.602387
],
[
0.02350701,
4.64072499,
0.03168999
],
[
0.00916699,
0.07640002,
4.61182598
],
[
4.502671,
5.61433397,
1.03001002
],
[
4.429232,
0.96227999,
0.823271
],
[
1.48041902,
5.49314302,
0.96313599
],
[
1.49918698,
0.88129798,
0.85447298
],
[
4.526254,
8.35693599,
3.729341
],
[
4.49915901,
3.731472,
3.83971103
],
[
1.45807801,
8.324789,
3.51253502
],
[
1.50139799,
3.58822901,
3.92152199
],
[
2.90722599,
1.45372097,
3.26573299
],
[
5.93369398,
6.20176099,
3.08371401
],
[
0.00737202,
1.38866498,
3.22280301
],
[
2.96631101,
7.85964702,
1.41093498
],
[
3.02611698,
3.26432898,
1.39371301
],
[
5.903126,
8.00729101,
1.35723497
],
[
0.04584898,
3.239132,
1.392095
]
] |
[
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_990"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8872535817175559337998949
|
8872535817175559337998949914951395822841592556958288602964956201601653810726746448996742271896030307048202426237923370334099902056163788598503169827807298
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.515631
|
[
[
0.5385566,
23.53406816,
46.8993079
],
[
21.22287235,
11.17888392,
83.26662654
],
[
-32.70294849,
17.60206138,
-39.91861404
],
[
-45.07588218,
-22.9915866,
-67.36273551
],
[
-51.86033596,
-25.52367056,
-21.9584734
],
[
-31.57171866,
38.16490688,
57.4017867
],
[
32.14765662,
1.66688978,
-11.058953
],
[
39.2414323,
22.16853142,
6.37847759
],
[
7.28856049,
16.12433836,
7.75027622
],
[
3.87223112,
-38.75373896,
-1.06101466
],
[
3.72556719,
18.62205624,
37.44812577
],
[
19.08643079,
8.44413037,
61.89730686
],
[
6.12782018,
-40.65802821,
27.27621661
],
[
4.41809179,
-13.31400328,
43.87767669
],
[
25.5742402,
-23.56033232,
34.11277203
],
[
-3.77424754,
63.25461596,
-56.17260132
],
[
-78.01845495,
3.98851707,
65.22295674
],
[
36.66215781,
-12.03936264,
7.79564032
],
[
63.69097013,
-22.27238476,
78.3106568
],
[
-1.49402455,
3.86712381,
-27.02835054
],
[
-16.90794845,
0.25910219,
-116.71810529
],
[
-1.48132609,
10.69188337,
-100.46061972
],
[
-30.55093303,
-6.13569108,
-53.58132851
],
[
29.84124621,
-34.31831732,
-62.31703079
]
] |
[] | null | null | null | null | null | null | 117.936686
| 63.31052
| null |
CO_7033989129119448278332969
|
7033989129119448278332969177747128240297614135829627131264682305324329453706341441323689376048787173225633743226969137206146565867894806958142498925658308
|
9572404177495197213306536148888973565592246678096780987852214537720626356670496414227484266967865958094963933329482002324690145663117806068775470286461880
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83535701,
6.52113603,
1.20398101
],
[
3.64708601,
2.75131101,
1.093341
],
[
0.108127,
6.72486101,
1.29586798
],
[
-0.01496497,
2.991615,
1.266807
],
[
5.83130321,
2.92543525,
3.66327883
],
[
5.71979424,
-0.9399168,
3.60272979
],
[
1.9414112,
2.73933324,
3.62800282
],
[
1.8169612,
-1.13188177,
3.6890758
],
[
3.75385498,
4.70132901,
0.69649003
],
[
3.69065,
0.90588298,
0.844956
],
[
-0.04859101,
4.820793,
0.70424798
],
[
-0.14514602,
1.00794,
0.67991
],
[
5.67181522,
4.87989723,
4.04393979
],
[
5.8038442,
1.05544524,
3.80419281
],
[
1.72331122,
4.68954921,
3.9899608
],
[
1.9629802,
0.79348822,
4.12778782
],
[
3.93524223,
2.7550652,
2.96651083
],
[
3.68195323,
-0.94256576,
3.13637683
],
[
-0.03245079,
3.08486725,
3.08148983
],
[
0.0234072,
-0.90376875,
3.34862681
],
[
5.744356,
6.52466902,
1.835651
],
[
5.77682499,
2.93684198,
1.788756
],
[
1.90831699,
6.655743,
1.750308
],
[
1.847224,
3.23949898,
1.82080102
]
] |
[
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_5179"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8891351445602623341107207
|
889135144560262334110720731341019790843683285089573261323438697856890128522987031167867241199187456680039389118258666941143471092081355707085736598874030
| 2025-04-16T18:32:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.344904
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-33.79252205,
5.89381396
],
[
0,
33.79252205,
-5.89381396
],
[
0,
33.78861096,
5.85629953
],
[
0,
-33.78861096,
-5.85629953
]
] |
[] | null | null | null | null | null | null | 34.302647
| 22.865005
| null |
CO_8319901675822759092103376
|
8319901675822759092103376839946551112153135454750176113662185138627391426788080969154158912319883112050352901357814044059914875809148072824803696456769006
|
10963790559038158584419060262537247139575511640186203083801576354586799214748271903489504829093287911162764995946409039334745841229798767407431909153472792
|
[
[
3.92509314,
0,
0
],
[
0,
2.96112701,
0
],
[
0,
-0.00007829,
5.19154357
]
] |
[
[
1.96254652,
1.48052421,
2.59577183
],
[
0,
0,
0
],
[
1.96254652,
0.57706473,
1.0117554
],
[
1.96254652,
2.38398369,
4.17978827
],
[
0,
0.90342836,
3.60752831
],
[
0,
2.05762006,
1.58401536
]
] |
[
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_1563"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8891037549405992931784194
|
8891037549405992931784194113461768542664796955909091431221714720850092670364471068926639179476898450673863581646707581653945913179491383821109959298581317
| 2025-04-16T20:42:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.436368
|
[
[
8.8464684,
16.5076042,
12.12916076
],
[
-8.8464684,
-16.5076042,
-12.12916076
],
[
8.83083165,
-16.51994592,
-12.09444474
],
[
-8.83083165,
16.51994592,
12.09444474
],
[
8.8464684,
16.5076042,
-12.12916076
],
[
-8.8464684,
-16.5076042,
12.12916076
],
[
-8.83083165,
16.51994592,
-12.09444474
],
[
8.83083165,
-16.51994592,
12.09444474
],
[
39.75891585,
6.21814267,
-3.29073822
],
[
-39.75891585,
-6.21814267,
3.29073822
],
[
-39.76735329,
6.21446967,
-3.29916858
],
[
39.76735329,
-6.21446967,
3.29916858
],
[
-39.75891585,
-6.21814267,
-3.29073822
],
[
39.75891585,
6.21814267,
3.29073822
],
[
39.76735329,
-6.21446967,
-3.29916858
],
[
-39.76735329,
6.21446967,
3.29916858
],
[
-30.70064056,
13.40889455,
29.27214374
],
[
30.70064056,
-13.40889455,
-29.27214374
],
[
-30.66248257,
-13.40420005,
-29.29384646
],
[
30.66248257,
13.40420005,
29.29384646
],
[
-30.70064056,
13.40889455,
-29.27214374
],
[
30.70064056,
-13.40889455,
29.27214374
],
[
30.66248257,
13.40420005,
-29.29384646
],
[
-30.66248257,
-13.40420005,
29.29384646
]
] |
[] | null | null | null | null | null | null | 44.488045
| 35.722433
| null |
CO_1130233594120020552433933
|
11302335941200205524339337375542766907508949587027210215011030198552163185909823441732925558126776505626638660540733804208413111817722555710978737463627501
|
1813014905973929013874790786287111032017747402072671064957399674350923950948989341506699783312937346175841224416359927963425095397678299701338232631337962
|
[
[
6.85787235,
0,
0
],
[
0.00002588,
4.37930984,
0
],
[
0,
0,
10.47388442
]
] |
[
[
2.48566402,
2.59517494,
3.88573644
],
[
4.37223376,
1.78413485,
6.5881481
],
[
5.9144822,
1.78413632,
1.35116399
],
[
0.94341563,
2.59517363,
9.12272061
],
[
2.48565131,
0.40552007,
1.351206
],
[
4.37224647,
3.97378982,
9.12267865
],
[
0.94340286,
0.40551849,
6.58810609
],
[
5.91449492,
3.97379141,
3.88577839
],
[
2.17056888,
1.5420294,
5.34474307
],
[
4.68732895,
2.83728033,
5.12914146
],
[
1.25842537,
1.54204708,
0.10783452
],
[
5.59947252,
2.8372627,
10.36604968
],
[
4.68731624,
0.64762536,
0.10780052
],
[
2.1705816,
3.73168437,
10.36608368
],
[
5.59945975,
0.64760773,
5.34477701
],
[
1.25843797,
3.73170206,
5.12910747
],
[
0.24917801,
2.6637445,
2.82925748
],
[
6.60871982,
1.71556523,
7.644627
],
[
3.67812208,
1.71552452,
2.40771805
],
[
3.1797757,
2.66378527,
8.06616626
],
[
0.24916524,
0.47408952,
2.40768462
],
[
6.60873254,
3.9052202,
8.0661997
],
[
3.17976298,
0.47413029,
7.64466037
],
[
3.67813479,
3.90517944,
2.82922405
]
] |
[
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_3894"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8880062731071495376729063
|
8880062731071495376729063190832308427317300859292081706317422937161889719125109726236688132672440410013025510152471497394117625716497129110174520843916886
| 2025-04-16T15:43:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,883.72878
|
[
[
-45.0485195,
32.90682844,
-85.37618815
],
[
45.0485195,
-32.90682844,
85.37618815
],
[
-44.97575761,
-32.90498841,
85.48810831
],
[
44.97575761,
32.90498841,
-85.48810831
],
[
-45.05190568,
32.71470925,
85.38967003
],
[
45.05190568,
-32.71470925,
-85.38967003
],
[
44.97541502,
32.73010818,
85.47405961
],
[
-44.97541502,
-32.73010818,
-85.47405961
],
[
244.02819334,
-75.91695308,
179.69713576
],
[
-244.02819334,
75.91695308,
-179.69713576
],
[
-244.01431961,
-75.92881888,
179.68435349
],
[
244.01431961,
75.92881888,
-179.68435349
],
[
-244.05044164,
75.9072212,
179.66032828
],
[
244.05044164,
-75.9072212,
-179.66032828
],
[
244.04828677,
75.94165721,
179.71356328
],
[
-244.04828677,
-75.94165721,
-179.71356328
],
[
134.69358172,
-52.17314881,
34.36163159
],
[
-134.69358172,
52.17314881,
-34.36163159
],
[
134.72762589,
52.18828187,
-34.46805967
],
[
-134.72762589,
-52.18828187,
34.46805967
],
[
134.67276066,
-52.18109671,
-34.46267944
],
[
-134.67276066,
52.18109671,
34.46267944
],
[
-134.73181671,
-52.19485152,
-34.33577996
],
[
134.73181671,
52.19485152,
34.33577996
]
] |
[] | null | null | null | null | null | null | 312.447862
| 187.636446
| null |
CO_1055916147380122516860989
|
1055916147380122516860989895004447924638101395412098782569887190736499222181426400258791981784957351642708375586067255502187246109608686835955414728663568
|
12195407212066190784516327247785221994850594849078908700601277269254797489661580992369603345564314732906616455675451107612961405731905773695130156750326153
|
[
[
6.55767861,
0,
0
],
[
0.00002148,
2.99115125,
0
],
[
0,
0,
9.98027431
]
] |
[
[
2.37685571,
1.77255347,
3.70261059
],
[
4.18084409,
1.21859782,
6.27766387
],
[
5.65558278,
1.21859884,
1.28748672
],
[
0.90211702,
1.77255255,
8.69278783
],
[
2.37684512,
0.2769779,
1.28752676
],
[
4.18085468,
2.71417345,
8.69274779
],
[
0.90210643,
0.27697678,
6.27762383
],
[
5.65559337,
2.71417456,
3.70265063
],
[
2.07555417,
1.05323519,
5.09285763
],
[
4.48214563,
1.93791606,
4.88741683
],
[
1.20333845,
1.05324726,
0.10275251
],
[
5.3543614,
1.93790404,
9.87752166
],
[
4.48213509,
0.44234043,
0.10272013
],
[
2.07556472,
2.54881087,
9.87755403
],
[
5.35435086,
0.44232837,
5.09289
],
[
1.2033489,
2.54882293,
4.88738446
],
[
0.23826859,
1.81938774,
2.6959211
],
[
6.31943121,
1.17176351,
7.28435336
],
[
3.51711624,
1.17173565,
2.29424785
],
[
3.04058356,
1.81941565,
7.68602646
],
[
0.23825805,
0.32381211,
2.29421601
],
[
6.31944175,
2.66733918,
7.6860583
],
[
3.04057301,
0.32383998,
7.28438515
],
[
3.51712679,
2.66731132,
2.69588925
]
] |
[
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_4292"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8880508763405153391756415
|
8880508763405153391756415696462852409004479774400688385364855581587738938828479849684552340706881325217947155623273091777139547924830791982711352370885205
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.834576
|
[
[
-16.61120611,
-32.3132458,
-10.32983044
],
[
-17.17177291,
-25.54686364,
12.01341332
],
[
10.00490663,
-0.21547989,
31.39369007
],
[
4.98850966,
-18.21322585,
24.84857376
],
[
-39.36782103,
-47.59225945,
6.51982469
],
[
-3.86130275,
37.51696269,
-12.87664175
],
[
8.80177588,
-21.87843546,
-34.5145223
],
[
19.52238604,
33.88061973,
-5.83221827
],
[
8.52295795,
29.27699227,
-3.68088854
],
[
53.02740102,
25.37085685,
37.74773646
],
[
34.0373935,
42.02010176,
36.27152476
],
[
-26.07462466,
-6.7017641,
13.14863098
],
[
-2.20150045,
0.4849088,
33.05836212
],
[
-1.39259166,
31.7381473,
-38.9254009
],
[
-56.58502797,
-60.08998673,
-42.83137549
],
[
11.932291,
24.78792964,
13.22969751
],
[
18.15545009,
39.43262086,
-24.1788991
],
[
8.12981328,
7.73975385,
-11.12819564
],
[
-15.61596382,
-28.84516472,
-29.26103361
],
[
-21.10594258,
-64.98183529,
25.97608842
],
[
30.47516266,
39.29185473,
-29.41406418
],
[
19.30444352,
0.45109539,
-11.63599629
],
[
-26.91473702,
-5.61359683,
20.4015451
]
] |
[] | null | null | null | null | null | null | 92.990315
| 44.257404
| null |
CO_1336958972191431388848731
|
13369589721914313888487312051883518833288598750941430259419306002947043814513990232361304753183767911090842091616585583316976932129826993665883909268992151
|
5862593493093583009455171979697464589596268730860158312691700473297151824318353105718913271637620419737624576146333030437404867842400329962878024704283173
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.61707098,
7.21515897,
2.239883
],
[
4.47881998,
2.29970802,
2.39273198
],
[
1.33045199,
7.008749,
2.09903803
],
[
1.47459501,
2.26329099,
2.30274602
],
[
3.02903101,
4.44107297,
0.21099498
],
[
2.91529002,
9.21619602,
0.02231599
],
[
5.91768002,
4.649507,
0.03047802
],
[
5.865983,
0.10854801,
4.58490801
],
[
4.31277702,
5.47242398,
1.02551799
],
[
4.37184997,
0.90210698,
0.77355802
],
[
1.42432602,
5.52753001,
0.81873299
],
[
1.56407999,
0.96144003,
0.83069202
],
[
4.555367,
8.45399001,
3.56784399
],
[
4.37866102,
3.46613702,
4.02980599
],
[
1.62563802,
8.41635,
3.724668
],
[
1.48582002,
3.73068702,
3.73384298
],
[
2.97011998,
1.23702998,
3.17714698
],
[
5.84629702,
6.038846,
3.26082202
],
[
0.05767598,
1.61625602,
3.41983798
],
[
3.05471902,
7.99636001,
1.43436499
],
[
2.92730398,
3.19924298,
1.624292
],
[
0.015194,
8.03918802,
1.32160002
],
[
0.09116899,
3.21111301,
1.38429398
]
] |
[
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_1024"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8898799916589533922784219
|
8898799916589533922784219303100232290297050815693026408953557138693009163854341190348373859567034575458725208905508638832623958456017789724422827259451672
| 2025-04-16T17:19:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.82663
|
[
[
-0.8019824,
-30.3610596,
17.52443002
],
[
0.8019824,
30.3610596,
-17.52443002
],
[
3.64553605,
18.39527029,
-15.90983073
],
[
-3.64553605,
-18.39527029,
15.90983073
],
[
-0.8019824,
-30.3610596,
-17.52443002
],
[
0.8019824,
30.3610596,
17.52443002
],
[
-3.64553605,
-18.39527029,
-15.90983073
],
[
3.64553605,
18.39527029,
15.90983073
],
[
40.90947639,
40.16942546,
-4.03926848
],
[
-40.90947639,
-40.16942546,
4.03926848
],
[
-35.33254718,
30.41034867,
4.00907935
],
[
35.33254718,
-30.41034867,
-4.00907935
],
[
-40.90947639,
-40.16942546,
-4.03926848
],
[
40.90947639,
40.16942546,
4.03926848
],
[
35.33254718,
-30.41034867,
4.00907935
],
[
-35.33254718,
30.41034867,
-4.00907935
],
[
13.27606925,
1.78281899,
16.15904022
],
[
-13.27606925,
-1.78281899,
-16.15904022
],
[
13.76989822,
16.74744563,
-1.8842029
],
[
-13.76989822,
-16.74744563,
1.8842029
],
[
13.27606925,
1.78281899,
-16.15904022
],
[
-13.27606925,
-1.78281899,
16.15904022
],
[
-13.76989822,
-16.74744563,
-1.8842029
],
[
13.76989822,
16.74744563,
1.8842029
]
] |
[] | null | null | null | null | null | null | 57.47594
| 34.445881
| null |
CO_9041981911674288444107560
|
9041981911674288444107560142127168323782458711339700307399310881049703720738362613300326959355126059951669950448870253228731701115619523610248883591683878
|
1190647717837940855224479314058011048670615590425552182195704632368016162812412840875397019180385427784031816529481517633075029246915997279477923100370641
|
[
[
6.62703429,
0,
0
],
[
0.35247448,
7.04435571,
0
],
[
0,
0,
11.86464299
]
] |
[
[
2.61085714,
4.1744785,
4.40169792
],
[
4.36865134,
2.86987695,
7.4629452
],
[
5.8589874,
2.86987936,
1.53057622
],
[
1.12052116,
4.17447636,
10.33406704
],
[
2.43462005,
0.65230091,
1.53062377
],
[
4.54488844,
6.39205474,
10.33401949
],
[
0.94428406,
0.6522983,
7.46289758
],
[
6.0352245,
6.39205735,
4.40174554
],
[
2.22161034,
2.48043729,
6.0544365
],
[
4.75789814,
4.56391816,
5.81020662
],
[
1.34017133,
2.48046572,
0.12215314
],
[
5.63933723,
4.5638898,
11.74248964
],
[
4.58166104,
1.04174037,
0.12211467
],
[
2.39784745,
6.00261509,
11.74252812
],
[
5.46310013,
1.041712,
6.05447504
],
[
1.5164083,
6.00264358,
5.81016808
],
[
0.45517043,
4.28477632,
3.20493612
],
[
6.52433812,
2.75957913,
8.65970707
],
[
3.69238189,
2.7595135,
2.72742317
],
[
3.28712666,
4.28484195,
9.13721975
],
[
0.27893333,
0.76259852,
2.7273853
],
[
6.70057523,
6.28175693,
9.13725762
],
[
3.11088956,
0.76266415,
8.65974487
],
[
3.86861899,
6.28169129,
3.20489819
]
] |
[
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_3690"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8879099720113295944018310
|
8879099720113295944018310059354284605145014282448654098230438575639475473547916888357309547634557922564005653312358492270725404158106134826336695560851008
| 2025-04-16T18:08:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.649258
|
[
[
-0.00089553,
0.00089553,
0
],
[
0.00089553,
-0.00089553,
0
],
[
0.0014901,
0.00230181,
0.06398839
],
[
-0.0014901,
-0.00230181,
-0.06398839
],
[
0.00230181,
0.0014901,
0.06398839
],
[
-0.00230181,
-0.0014901,
-0.06398839
]
] |
[] | null | null | null | null | null | null | 0.064047
| 0.04312
| null |
CO_5863406967214992558520977
|
5863406967214992558520977557444357124975936647535729460315933617812022948716604476296525938624935295895465269002038905360439544312105165280198899675971218
|
11987563248364814731076733449963511465239360363448096031819687892370614300203812855390208067751295381782025626265300551801567169328637170946813324241389253
|
[
[
3.80312757,
0,
0
],
[
-0.00000635,
3.80312757,
0
],
[
-1.9015932,
-1.90159638,
4.85348938
]
] |
[
[
-0.00016466,
2.85248913,
1.21337229
],
[
1.90169242,
-0.95095814,
3.64011693
],
[
0.00003747,
0.95077377,
0.7905557
],
[
1.90149019,
0.95075706,
4.06293347
],
[
-0.00002294,
-0.95075924,
3.21730039
],
[
1.90155059,
2.85229007,
1.63618883
]
] |
[
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_6350"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8882735994935315267937881
|
8882735994935315267937881654181258400866001097042583480223419792139086031370185315267997898191663527358131556180639070484833315673186074248594314010649227
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.45773
|
[
[
29.67644072,
-2.42409558,
-8.5005208
],
[
-45.48384535,
-3.07874928,
-9.40157823
],
[
9.83436416,
39.04265231,
-24.7921134
],
[
-4.2395666,
-9.4537498,
8.76152588
],
[
15.08862947,
23.8715571,
-37.38263313
],
[
20.4671357,
-43.09755781,
-11.2115569
],
[
52.65593784,
44.41749262,
-50.21880094
],
[
45.01277544,
-15.40165946,
30.97810798
],
[
28.56323353,
-0.56074204,
55.27820442
],
[
-19.94938629,
-0.37510134,
-37.86901788
],
[
36.39930589,
-23.01462566,
16.15605976
],
[
8.49146757,
9.06538346,
-23.34556591
],
[
-15.53913029,
25.44082712,
12.61721765
],
[
-30.22815729,
-28.93591414,
-2.15880878
],
[
-37.1782212,
5.97902914,
59.31603859
],
[
-22.77397279,
-8.90549643,
20.85125516
],
[
5.91809115,
-5.6213137,
46.35265646
],
[
-11.7860396,
-13.2485316,
10.23901108
],
[
-16.05988819,
-7.08507212,
-74.39804263
],
[
-8.97361959,
-12.77325699,
33.33221941
],
[
-10.6956195,
0.79516786,
21.89538054
],
[
-29.19992772,
25.3637555,
-36.49903154
]
] |
[] | null | null | null | null | null | null | 85.249571
| 44.942374
| null |
CO_6179379790823890718109876
|
6179379790823890718109876271159897144826128671576087459155899452298122236834338321213156280424850602100345739018307223780295286375730429085497849968805115
|
2218990628354117623207250072756186092425337174240044000532742149421540950756867029841464345600920392670815799111162835224329791075014938230651850572150072
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.74625201,
3.418439,
3.21134701
],
[
3.68754198,
2.31255702,
5.96967502
],
[
4.35098901,
2.12083801,
1.21651002
],
[
0.80515001,
3.27617498,
8.19046
],
[
1.765074,
0.45108201,
1.33073399
],
[
3.208385,
5.12503399,
8.041015
],
[
0.52663402,
0.21940599,
6.03470598
],
[
4.33172199,
4.97140198,
3.43682801
],
[
3.320036,
3.40458498,
4.37506002
],
[
1.00420501,
2.03389498,
0.339459
],
[
4.27609599,
3.81580401,
9.01939601
],
[
3.42388,
0.88561898,
0.14480798
],
[
1.57836502,
4.803584,
9.041578
],
[
4.58628101,
0.99621898,
4.670307
],
[
1.034931,
4.72960698,
4.25332702
],
[
0.15870899,
3.54224102,
2.248527
],
[
0.27679198,
2.27791602,
6.45675299
],
[
2.767098,
1.95755201,
2.27864798
],
[
2.62442499,
3.24601199,
7.52503501
],
[
0.06564999,
0.65720602,
2.04423701
],
[
2.48056498,
0.60810002,
6.38713199
],
[
2.84889701,
4.67540499,
2.33305799
]
] |
[
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_2109"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8882055059525432059022675
|
8882055059525432059022675451501479143231703431395055829585137034974532318218436194678137810641950070309885161005649037908631947836707558611180897084278384
| 2025-04-16T18:54:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.144957
|
[
[
3.88403406,
-13.26007548,
48.60406178
],
[
79.87586879,
-85.15741269,
-22.91858688
],
[
-12.79844357,
49.17680241,
55.69334568
],
[
17.71224654,
19.76290612,
-26.01427443
],
[
-13.90806158,
29.01529438,
8.28895173
],
[
-38.24870869,
21.94718857,
24.15033993
],
[
-5.32856626,
-20.11630474,
28.8874855
],
[
-13.4529223,
7.50432012,
-21.49566623
],
[
-29.26184505,
-27.83902236,
2.1803855
],
[
17.50332922,
-29.79484671,
-17.75850617
],
[
-22.31214495,
44.97641531,
-53.78718836
],
[
33.36154812,
12.39642038,
-28.91119614
],
[
22.51028112,
23.42021001,
61.5515832
],
[
-16.46878879,
-37.89706629,
-41.8103798
],
[
16.38189413,
-44.02142328,
1.91113156
],
[
-42.07003465,
-2.9261734,
47.70025491
],
[
9.02432909,
-14.11961677,
-40.97026744
],
[
2.72980733,
76.96071463,
-44.21660674
],
[
-23.73184732,
38.29585704,
-0.40871856
],
[
-2.35655311,
38.52938761,
22.3299578
],
[
-13.50596845,
2.22329405,
-29.20720377
],
[
5.26868462,
8.35946786,
87.54586216
],
[
8.33877958,
-33.99160953,
-6.17673156
],
[
-6.91915423,
72.86894559,
14.90789335
],
[
53.45364534,
3.23677532,
11.23888448
],
[
-3.71651369,
-3.30778806,
32.26981969
],
[
-12.46557213,
-35.97032574,
11.5422664
],
[
7.09420235,
6.74533742,
-28.25089635
],
[
-25.9475434,
33.36434654,
19.68579259
],
[
-1.5757066,
6.42593371,
-27.31238054
],
[
12.66519839,
32.42363395,
-13.67443333
],
[
-13.9197105,
32.54859544,
49.98622196
],
[
19.54447352,
-15.40370929,
-22.28847649
],
[
-3.79743327,
-32.05664134,
-0.69641474
],
[
19.94498539,
-17.14389947,
-1.72429465
],
[
38.97989523,
0.72141276,
17.89571142
],
[
-42.72228858,
-30.10569353,
-13.45124336
],
[
22.71977914,
-8.24022239,
-26.50097402
],
[
-4.89021832,
-35.8755814,
-36.35692905
],
[
14.27417962,
-15.58858726,
4.73224099
],
[
16.71466081,
-9.86254536,
-15.11050007
],
[
-34.67324795,
-4.56457395,
21.32180751
],
[
16.93748695,
-9.24401369,
-0.97789803
],
[
-96.64139284,
-33.17150652,
33.34460277
],
[
10.97313591,
-8.25558621,
-69.10282092
],
[
30.82023569,
7.01097388,
-16.64600566
]
] |
[] | null | null | null | null | null | null | 118.984037
| 48.813884
| null |
CO_5636732725981502770143515
|
5636732725981502770143515130550915532444896759367283666746000535040518245648557606575920753017121006887921984637914870303821503938814585744001829959428386
|
8131540978055713130165249529587941859192943142428326138198697809459644702402268243159198273382524021898365307746343249099792804922146460872592453876182333
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.97609147,
4.83323644,
6.25830363
],
[
3.84639099,
6.99951999,
1.31039702
],
[
1.92021247,
0.69707143,
5.9838376
],
[
3.68850101,
2.79462199,
1.29061098
],
[
-1.82045653,
4.54917547,
6.08444663
],
[
0.12429998,
6.42516698,
1.168832
],
[
-1.93140055,
0.89731644,
5.85539961
],
[
-0.13781702,
2.79371599,
1.130026
],
[
3.74503947,
1.07235944,
8.37948561
],
[
5.617229,
2.76270001,
3.565014
],
[
3.95911045,
-2.81571553,
8.63579261
],
[
5.72548998,
-1.119309,
3.744339
],
[
-0.08069154,
1.06808443,
8.26431061
],
[
1.81835199,
2.87920701,
3.58854599
],
[
0.03874546,
-2.57408854,
8.53817163
],
[
2.01887799,
-0.96409602,
3.60288198
],
[
1.82098544,
-1.03262553,
5.8923546
],
[
3.78641901,
1.03659902,
0.885311
],
[
-1.58505853,
2.68001845,
5.56320762
],
[
0.27089001,
4.635355,
0.59021001
],
[
-1.75845357,
-1.05908355,
5.72498563
],
[
0.053854,
0.90618598,
0.70355899
],
[
3.66093945,
2.89491743,
8.9550616
],
[
5.39458,
4.47702099,
4.11864401
],
[
3.32222642,
-0.98753153,
8.87774965
],
[
5.83230701,
0.829461,
3.88709102
],
[
0.06646445,
2.88831145,
9.0087126
],
[
1.97911498,
4.50734301,
4.35966498
],
[
0.14308545,
-0.76883057,
8.91931663
],
[
1.61618199,
1.07236399,
4.20852402
],
[
1.84779843,
0.87431845,
8.04214861
],
[
3.76060098,
2.35824899,
3.07031001
],
[
1.84883445,
-2.84270754,
8.20932062
],
[
3.81737599,
-0.61659601,
3.354764
],
[
-2.04839555,
1.11756943,
7.93103763
],
[
-0.19396701,
2.89397899,
3.08249997
],
[
-1.78963354,
-2.48413153,
8.28464562
],
[
0.00180698,
-1.160062,
3.34753401
],
[
3.90200244,
4.87010047,
6.67509464
],
[
5.722358,
6.54645102,
1.66730803
],
[
3.69250847,
1.22063544,
6.33223361
],
[
5.62848402,
3.13459499,
1.47509799
],
[
-0.01173853,
4.68463543,
6.53906661
],
[
2.108397,
6.75041699,
1.50161998
],
[
-0.03937253,
1.01043343,
6.5189746
],
[
1.77047901,
2.90752101,
1.68756001
]
] |
[
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_7716"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8894921813716186417536030
|
8894921813716186417536030689616379430852845847794559024795608443816875311388594301917657671506881414515466525260489297817745921469802792922930817880147668
| 2025-04-16T17:41:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.263863
|
[
[
0.00282645,
-0.00282645,
0
],
[
-0.00282645,
0.00282645,
0
],
[
-0.0094799,
-0.04153709,
-20.95787917
],
[
0.0094799,
0.04153709,
20.95787917
],
[
-0.04153709,
-0.0094799,
-20.95787917
],
[
0.04153709,
0.0094799,
20.95787917
]
] |
[] | null | null | null | null | null | null | 20.957922
| 13.973281
| null |
CO_5158210267228105789076488
|
5158210267228105789076488546946504083614039155141738503901682239361395216509172479199023608416307158150169783078650998020383606368363331400558949909499749
|
1391027580867400117179441550669390805153218019906215169010803553731179801130887828077300205329472472437777298242810226623678336248246120568942845807875956
|
[
[
4.05035285,
0,
0
],
[
-0.00000902,
4.05035285,
0
],
[
-2.02520819,
-2.0252127,
5.16915104
]
] |
[
[
-0.00017837,
3.03791804,
1.29228762
],
[
2.02531389,
-1.01277801,
3.87686308
],
[
0.00004046,
1.01258133,
0.84201241
],
[
2.02509496,
1.01255859,
4.32713835
],
[
-0.00002288,
-1.01256375,
3.42658787
],
[
2.02515824,
3.03770361,
1.74256289
]
] |
[
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_7235"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8889847113634577320043011
|
8889847113634577320043011955502508825740655886339574152253484652160608216207795801774723532356819154232855357547811012515957193427686397022334114144460455
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,907.245077
|
[
[
-9.05799529,
-51.50373293,
16.5461611
],
[
9.05799529,
51.50373293,
-16.5461611
],
[
4.91804278,
-17.91382468,
-3.79714647
],
[
-4.91804278,
17.91382468,
3.79714647
],
[
-9.05799529,
-51.50373293,
-16.5461611
],
[
9.05799529,
51.50373293,
16.5461611
],
[
-4.91804278,
17.91382468,
-3.79714647
],
[
4.91804278,
-17.91382468,
3.79714647
],
[
49.06157988,
54.73584177,
-17.68067208
],
[
-49.06157988,
-54.73584177,
17.68067208
],
[
-17.08897138,
-3.46638799,
30.90365301
],
[
17.08897138,
3.46638799,
-30.90365301
],
[
-49.06157988,
-54.73584177,
-17.68067208
],
[
49.06157988,
54.73584177,
17.68067208
],
[
17.08897138,
3.46638799,
30.90365301
],
[
-17.08897138,
-3.46638799,
-30.90365301
],
[
15.00251169,
53.74707143,
54.56945503
],
[
-15.00251169,
-53.74707143,
-54.56945503
],
[
16.16937375,
50.12310502,
30.63517595
],
[
-16.16937375,
-50.12310502,
-30.63517595
],
[
15.00251169,
53.74707143,
-54.56945503
],
[
-15.00251169,
-53.74707143,
54.56945503
],
[
-16.16937375,
-50.12310502,
30.63517595
],
[
16.16937375,
50.12310502,
-30.63517595
]
] |
[] | null | null | null | null | null | null | 78.049013
| 53.97888
| null |
CO_7265368281883058356583029
|
726536828188305835658302952044938157024438187648668464701348302283606671368547701194337644726689459909925126606369828826051025702444629802980553577513430
|
5499344624589363511192386856326267949894563792879771268822561432052424525947855381296725102983516345770471598119209115699527587171948771544667933792566533
|
[
[
6.62057974,
0,
0
],
[
2.06740681,
6.7361826,
0
],
[
0,
0,
11.98800593
]
] |
[
[
3.62478505,
3.99185561,
4.4474647
],
[
5.06320139,
2.74432715,
7.5405413
],
[
6.55208647,
2.74432947,
1.5464904
],
[
2.13590007,
3.99185354,
10.44151572
],
[
2.5910818,
0.62376442,
1.54653847
],
[
6.09690467,
6.11241854,
10.44146766
],
[
1.10219669,
0.6237619,
7.54049323
],
[
7.58578978,
6.11242105,
4.44751276
],
[
2.82342434,
2.37192446,
6.11738767
],
[
5.86456211,
4.36425837,
5.87061833
],
[
1.9428507,
2.37195163,
0.12342326
],
[
6.74513582,
4.36423125,
11.86458239
],
[
4.83085883,
0.99616698,
0.12338437
],
[
3.85712762,
5.74001584,
11.86462129
],
[
5.71143254,
0.99613986,
6.11742656
],
[
2.97655386,
5.74004304,
5.87057943
],
[
1.498055,
4.09732817,
3.23825948
],
[
7.18993145,
2.63885466,
8.74974652
],
[
4.36071748,
2.63879184,
2.75578164
],
[
4.32726897,
4.09739098,
9.23222415
],
[
0.46435165,
0.72923679,
2.75574335
],
[
8.22363473,
6.00694604,
9.23226244
],
[
3.29356569,
0.72929959,
8.74978474
],
[
5.39442076,
6.00688323,
3.23822119
]
] |
[
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_3547"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8889401750067821811317977
|
8889401750067821811317977836425545596526774843315709411819648783621957555248331066455041474071538746759555882210355120224428550371099116235298541108950211
| 2025-04-16T20:16:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.437516
|
[
[
19.97335571,
-1.23229183,
-12.93561372
],
[
-50.54660698,
7.25365563,
4.18531689
],
[
-21.17796976,
-2.85099079,
-67.16510302
],
[
40.58338439,
4.83880921,
-19.14031641
],
[
-2.65353327,
5.99495297,
63.6068113
],
[
-26.88061612,
-25.94550037,
-12.86436996
],
[
-2.00503642,
42.22502445,
18.02715847
],
[
15.10074017,
-13.24389995,
9.73575799
],
[
-33.51627179,
-27.46935024,
-29.30910524
],
[
12.29424598,
-9.35944629,
3.52231664
],
[
5.10734232,
-7.25547471,
-16.42230494
],
[
-21.00022117,
-4.80296692,
5.22496463
],
[
5.76001612,
4.33223279,
67.10297562
],
[
40.19718679,
24.36370713,
12.71769188
],
[
3.06671559,
-21.2365292,
5.37149576
],
[
-44.58478877,
-12.84165308,
-38.92798244
],
[
26.81132423,
-36.58323227,
22.90998155
],
[
22.50687399,
24.99436338,
-4.38674128
],
[
-1.23418085,
25.30568613,
-5.12981457
],
[
-30.44363745,
-9.53534804,
28.65361914
],
[
25.38101541,
4.18736699,
-16.79054982
],
[
27.08405524,
23.70251889,
-34.95104436
],
[
-9.82340097,
5.15835959,
16.96484256
]
] |
[] | null | null | null | null | null | null | 70.48252
| 40.212892
| null |
CO_1170422756069641225633495
|
1170422756069641225633495910940568330138675122081168020525140623808374957069719297257514136551402088765047265167844370529241122854204100067960181147724829
|
11387126474994034704962333394505166039178052023067588447591791953596298092957233387982029084702916452349221294997324653843949868225254974097951546948998004
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.52121602,
6.96680699,
2.27888802
],
[
4.51744098,
2.33050698,
2.298507
],
[
1.627124,
7.10942502,
2.37894898
],
[
1.40240798,
2.34230901,
2.41873702
],
[
2.96345801,
4.61142799,
0.16633798
],
[
3.03015598,
0.16043199,
4.57385302
],
[
5.89547299,
4.49321598,
4.53837301
],
[
0.00770001,
0.00125701,
4.640426
],
[
4.60097002,
5.50008101,
1.01419598
],
[
4.38585798,
0.97938501,
0.83801901
],
[
1.52366498,
5.58903099,
1.06287198
],
[
1.50569502,
0.90815701,
0.85260599
],
[
4.32347502,
8.50852501,
3.415384
],
[
4.23983898,
3.57543599,
3.74275999
],
[
1.41537499,
8.46252199,
3.67999999
],
[
1.62967098,
3.75580701,
3.86958901
],
[
2.82590103,
1.480307,
3.16266101
],
[
5.663843,
5.836082,
3.31785701
],
[
5.86716301,
1.32907999,
3.22063101
],
[
3.03092001,
7.79772,
1.26124
],
[
2.824213,
3.28573801,
1.522238
],
[
5.92309302,
7.82689602,
1.511882
],
[
5.91534698,
3.10438399,
1.31707899
]
] |
[
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_1048"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8889331956134630123266523
|
8889331956134630123266523962227762234077314262418052978353181363487209885446005272563329303147693167595459213938564109374296563640022740069420956444836994
| 2025-04-16T20:20:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.671452
|
[
[
-23.69506079,
3.96603802,
68.72324195
],
[
5.84413985,
22.42648611,
-79.31479803
],
[
15.77451477,
-7.09469896,
-34.22154384
],
[
34.46612168,
58.71693584,
56.76076182
],
[
1.04421626,
-9.30813514,
-40.50506757
],
[
-0.62542296,
-38.8944142,
87.05042391
],
[
-20.08893499,
-59.04660995,
-115.9816226
],
[
25.36828919,
3.07369095,
74.91453269
],
[
-0.53048978,
14.46804088,
-29.16803842
],
[
-6.40276893,
-19.56665189,
29.61279519
],
[
-1.64823066,
-11.0827684,
10.01223193
],
[
4.64215633,
18.52752906,
-25.17912243
],
[
-7.43714147,
-26.73388198,
-24.29209955
],
[
-17.52228223,
-4.1570448,
-23.9649161
],
[
14.40694207,
13.64178837,
15.47828318
],
[
-1.89320007,
-29.91062899,
-30.93963517
],
[
-43.85800993,
-3.66130587,
9.10425519
],
[
19.34158706,
2.67560661,
-6.5681551
],
[
-29.9263637,
6.97715367,
35.57424252
],
[
2.51179461,
6.79545208,
17.91717604
],
[
-6.78889632,
9.78837719,
5.10956032
],
[
18.53283909,
19.64764141,
27.4150306
],
[
18.48418676,
28.75139292,
-27.5375504
]
] |
[] | null | null | null | null | null | null | 131.688284
| 48.163264
| null |
CO_2299674083201468329208931
|
2299674083201468329208931755550345523652898980703780723414562000302505756201773434731908892820892149534617739953882193572929668449510204109077811388170244
|
564734755626095649754476499395611215717129468875528030392484381979417070298603948185900362601763831002463930241134571712716189257170510137467954471400458
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.828944,
3.20433298,
3.43615903
],
[
3.32095899,
2.26960799,
5.82061298
],
[
4.32796102,
2.042327,
1.55099502
],
[
0.90365001,
3.20705999,
7.75314898
],
[
2.02162701,
0.23257599,
1.35371499
],
[
3.34112699,
5.32926,
7.77881699
],
[
0.682887,
0.61784,
6.03604199
],
[
4.44366197,
4.952573,
3.30313699
],
[
1.65025301,
1.94577898,
4.93202098
],
[
3.49136502,
3.61623699,
4.42187998
],
[
0.201304,
2.76946501,
0.04582601
],
[
3.51168802,
0.86522698,
0.22304202
],
[
1.90584002,
4.807595,
9.00357302
],
[
4.28184798,
0.84961,
4.89788502
],
[
0.85221001,
4.70843602,
4.41811203
],
[
0.09622898,
3.355777,
2.619823
],
[
5.01344601,
2.02974899,
6.87238102
],
[
2.508873,
1.83957199,
2.30838102
],
[
2.77800599,
3.64174502,
6.96150601
],
[
0.20349299,
0.49565302,
1.86316399
],
[
5.118,
4.741691,
7.19380598
],
[
2.28275201,
0.97442498,
6.92491203
],
[
2.782924,
4.39354402,
2.31672498
]
] |
[
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_2635"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8888369231006691362947200
|
8888369231006691362947200255842408016644272252321585497829143048556143965411768188492629342664718270219464265359091494414084761137822710658520177133447528
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.217285
|
[
[
-6.14815852,
31.0546898,
-99.81473951
],
[
-0.41019477,
40.20873095,
-22.23319846
],
[
-17.13709907,
16.72548413,
-35.61041352
],
[
-26.99200456,
-6.63784564,
10.34542529
],
[
-51.32175134,
10.01160934,
50.57409565
],
[
-68.13862845,
2.95634158,
21.29204506
],
[
26.65619484,
-62.22920576,
38.04312858
],
[
29.24734165,
-13.44162332,
11.41315626
],
[
-24.42747157,
43.24439671,
19.58359016
],
[
21.90034797,
11.01344876,
30.78534525
],
[
1.00927657,
45.54653249,
-1.75535127
],
[
39.59802119,
4.99905325,
-22.89260273
],
[
50.52980885,
-39.56953223,
-45.61018509
],
[
21.1933129,
44.73490909,
42.58842081
],
[
26.83785451,
2.91495823,
-9.97692843
],
[
-42.59941911,
-30.83329089,
4.64380044
],
[
-20.22145961,
-31.07267735,
27.28465404
],
[
71.36336328,
-11.87571146,
-14.35819859
],
[
-29.22672359,
-30.14132576,
11.73043966
],
[
-5.76056879,
1.62442913,
-17.20668457
],
[
-6.53728052,
-6.71203476,
-30.0582864
],
[
10.58525229,
-22.52130745,
31.23247349
]
] |
[] | null | null | null | null | null | null | 104.714736
| 51.918388
| null |
CO_5812729776699777547777607
|
5812729776699777547777607424828531266128210638604803319871742433598821658434074426512683099388987614929975808587011737697349506783497682544781957306112157
|
234804084651710915091201357130843305182614443031172898242851698975728089453811356791697345508708342868881282030868816537330111225233206302433564152247237
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.43390701,
6.81356202,
2.558211
],
[
4.48936998,
2.18805501,
2.21569102
],
[
1.56750202,
7.084601,
2.70261098
],
[
1.615601,
2.52728202,
1.95169402
],
[
3.08021398,
4.594076,
4.46568998
],
[
3.05173102,
0.013968,
4.62634401
],
[
5.78082801,
4.714602,
4.44179202
],
[
5.81078902,
9.04459902,
0.32099998
],
[
4.504919,
5.26969999,
1.06629502
],
[
4.43787701,
1.066156,
0.59362998
],
[
1.39135098,
0.69615802,
0.98568
],
[
4.30315801,
8.40629601,
3.76154699
],
[
4.31581402,
3.83985401,
3.49682899
],
[
1.24008201,
8.51775502,
3.60536102
],
[
1.34727898,
3.85083899,
3.507071
],
[
3.03853799,
6.31140498,
3.67273899
],
[
2.986982,
1.557551,
3.01158303
],
[
5.724637,
6.40153699,
3.78347398
],
[
3.15312302,
7.95247301,
1.48290198
],
[
3.08874601,
3.23160201,
1.22634102
],
[
0.02037999,
7.73252001,
1.612222
],
[
0.01084099,
3.19152102,
1.11095001
]
] |
[
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_605"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8871058400797337492793596
|
8871058400797337492793596278885818619489046071121742050154445289688124031535739437715221900825604667077402094917083853666591492256596384426538261714435294
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.082993
|
[
[
-13.04206276,
41.34734868,
5.69908493
],
[
10.97864213,
-9.40322941,
28.48501468
],
[
-0.51570665,
14.38763205,
-3.04974248
],
[
-18.75215306,
-28.57184594,
-8.57440189
],
[
28.33754583,
-30.69861848,
-19.67169491
],
[
-1.76056361,
-34.14985245,
21.78600709
],
[
-17.08847477,
-27.51438562,
-60.69176926
],
[
-27.77846913,
2.25641466,
19.94061987
],
[
-42.3087215,
25.56821641,
14.44982259
],
[
45.35330063,
30.14061935,
8.58123739
],
[
7.3544379,
60.89001727,
21.70272964
],
[
-53.15452418,
5.39816592,
-10.65608326
],
[
38.73099377,
-31.7231122,
-25.8248557
],
[
-6.38463444,
2.93966236,
20.16467026
],
[
4.33305159,
-12.90275896,
2.46724195
],
[
6.22777686,
25.16869775,
-14.12434638
],
[
2.24063097,
33.58575252,
-49.38692329
],
[
26.72552128,
-4.25090749,
-8.90833675
],
[
-14.21663489,
30.16100666,
15.16309152
],
[
6.28802912,
-62.72802312,
49.8097885
],
[
18.88568505,
0.70867919,
-9.88680867
],
[
2.78529516,
-4.75305525,
-10.54356118
],
[
-3.23897917,
-25.85640921,
13.06920856
]
] |
[] | null | null | null | null | null | null | 80.34525
| 40.444892
| null |
CO_9965433201083490924964224
|
996543320108349092496422446063865795844413277940024371917975745716823199909825490537642162591614158174863237378431267900086597878409720474271026939782359
|
6105308832159511821300920196338565269428218190885322118572303722459103929019060194770697575762455717458831903716625608917997934336894130340085917668718306
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.41275802,
7.04914702,
2.15290102
],
[
4.49024,
2.32755301,
2.22749199
],
[
1.311542,
6.98679301,
2.32718899
],
[
1.57278803,
2.33135298,
2.49353501
],
[
2.94882499,
4.58311198,
0.21081803
],
[
2.995352,
0.14011799,
4.644717
],
[
5.92384001,
4.58092298,
0.13835202
],
[
0.067958,
9.26250898,
4.44868
],
[
4.52507103,
5.51450903,
0.893253
],
[
4.37608699,
0.87426702,
0.93562702
],
[
1.47816399,
5.43783002,
0.87636002
],
[
1.63558602,
0.92875201,
0.94649998
],
[
4.35813,
8.453258,
3.70095302
],
[
4.48196202,
3.73585999,
3.67432498
],
[
1.47286301,
8.35755502,
3.64353602
],
[
1.49707398,
3.567029,
3.90514702
],
[
3.03103299,
1.44722802,
3.34471799
],
[
5.78481599,
6.13938899,
3.220707
],
[
0.06600899,
1.213478,
3.05030599
],
[
2.93249098,
7.92733302,
1.25927501
],
[
2.92873398,
3.27835599,
1.519659
],
[
5.92064299,
7.898441,
1.34223598
],
[
0.04142098,
3.31807,
1.48056201
]
] |
[
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_694"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8890108693911981680504988
|
8890108693911981680504988359935044118890764741611722881024123133678952608542658887984505534233316423013785908774225896760533828493989166509383751436332286
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.758361
|
[
[
11.97582895,
29.61708371,
0.58855942
],
[
13.91572267,
-0.52328366,
16.59396008
],
[
19.63116519,
2.27406641,
-8.35756469
],
[
1.56151096,
-23.47324908,
3.38395028
],
[
-10.18698618,
-2.48813295,
-0.29511211
],
[
-30.59829119,
-38.40253003,
-17.43757046
],
[
-4.4990043,
2.98325636,
-4.00897432
],
[
22.06771432,
4.69424409,
-40.03995831
],
[
16.87028708,
-12.60264432,
-11.59937738
],
[
20.68820563,
7.05573661,
36.04146446
],
[
4.1675952,
-29.05122756,
-27.04860479
],
[
-1.0329453,
-19.63439735,
-27.37284288
],
[
-24.0795721,
29.05328447,
62.49386996
],
[
-14.1042739,
41.80367736,
23.29086885
],
[
10.77441224,
24.32677339,
30.5922323
],
[
11.13407955,
4.17483642,
-45.91069131
],
[
-27.85217553,
-30.54273343,
-1.59955711
],
[
-11.18040231,
1.37209251,
-16.21766226
],
[
19.37297947,
47.0131451,
-30.74342311
],
[
4.25570703,
2.86025382,
12.28997134
],
[
-18.13649709,
-45.12770409,
55.14100651
],
[
-38.86875876,
21.94921037,
-32.49709544
],
[
24.12369781,
-17.33175109,
22.71257302
]
] |
[] | null | null | null | null | null | null | 73.525321
| 37.598615
| null |
CO_6315747273863054714336710
|
6315747273863054714336710104829875615906095796554944572955934731797339523681841349036001933691728118909901561225678078114824362631527481662492584460910027
|
9464643163410592739928226835645115483345343385846434461889345271621769912088033454277512926744608666029753358407609943384557980355517344989735299665315320
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50887201,
6.87616798,
2.28915702
],
[
4.43703498,
2.30499799,
2.34836603
],
[
1.46780598,
7.05674299,
2.353919
],
[
1.42181698,
2.41323199,
2.307948
],
[
2.964431,
4.62593702,
0.08526199
],
[
3.02246201,
0.02766697,
4.603498
],
[
0.03032,
4.65296798,
0.01036801
],
[
0.00666298,
9.27120802,
0.11983298
],
[
4.33844302,
5.656309,
0.81491899
],
[
4.37740401,
0.89455297,
0.75957102
],
[
1.51947601,
5.615535,
0.96967302
],
[
1.46942002,
0.97040302,
1.019874
],
[
4.47697199,
8.26563598,
3.49721301
],
[
4.507216,
3.69372298,
3.61500501
],
[
1.45313099,
8.34025998,
3.686943
],
[
1.40823501,
3.66853801,
3.89520198
],
[
2.96865299,
1.58810099,
3.27296902
],
[
0.06913299,
6.01833001,
3.26679198
],
[
5.80916402,
1.21965402,
3.26202198
],
[
2.965841,
7.83721599,
1.32684602
],
[
3.03551898,
3.31533098,
1.24267699
],
[
0.108662,
7.80737399,
1.43316302
],
[
5.81307797,
3.29788401,
1.360296
]
] |
[
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_657"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8876311723268342345203369
|
8876311723268342345203369949518240002786519245961084680935484413738261319323754394204441265236016616935725465253310325709204346813405370274840345989000252
| 2025-04-16T17:50:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.19171
|
[
[
-8.59308223,
11.11376217,
48.43430981
],
[
17.63809252,
-16.92292043,
-45.42873521
],
[
16.0892656,
28.7309705,
-32.44134857
],
[
-52.84396417,
-3.37690498,
53.65655302
],
[
75.25205674,
10.36429421,
-69.25837018
],
[
-32.69734431,
46.96163123,
36.7129582
],
[
-2.36729235,
-6.2545447,
-67.10286378
],
[
9.89270674,
-0.93642379,
82.47189216
],
[
-3.88653152,
32.21701817,
-36.16524362
],
[
-5.27032193,
20.14203719,
-30.37812359
],
[
-15.8481651,
-30.48183026,
-4.99040574
],
[
-33.49489098,
-52.48818672,
-45.74775388
],
[
28.29711407,
32.63733694,
14.4309953
],
[
0.05377378,
-3.38206834,
-5.79028906
],
[
20.56873649,
-13.68296165,
21.55920699
],
[
31.99050515,
-35.34429406,
6.05493938
],
[
-3.75178237,
47.17706921,
8.06466324
],
[
-6.38367606,
-16.77644535,
-2.80507376
],
[
8.69986733,
4.66040265,
20.2718121
],
[
-39.07398894,
32.21775995,
1.29201947
],
[
16.17628598,
-35.61134415,
-8.26776685
],
[
0.27568345,
-35.79676771,
41.64163546
],
[
-20.72305443,
-15.16759011,
13.78500326
]
] |
[] | null | null | null | null | null | null | 102.795975
| 49.514222
| null |
CO_8097715890669336151128363
|
8097715890669336151128363630628361505306782130250999302699572685787086530159613738055554960666169713982739562012657746309602709813146617087313908330082642
|
104858468807588261069235697549432142470170310954409281779094035179701336436710106369509649361942738742233982793625109928532440982824804941929806277655170
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.81976399,
3.183088,
3.49387702
],
[
3.39364,
2.20326398,
5.810913
],
[
4.37340703,
2.073698,
1.44427701
],
[
0.90450198,
3.41867099,
7.70831402
],
[
1.93692198,
0.271977,
1.405945
],
[
3.25093302,
5.07517501,
7.89362797
],
[
0.724771,
0.51960099,
5.92788499
],
[
4.48610299,
4.98319401,
3.31022902
],
[
1.67088701,
1.81850598,
4.84724699
],
[
3.52197099,
3.50129402,
4.55030198
],
[
0.01835398,
2.974212,
0.03572798
],
[
3.48076602,
0.991267,
0.275004
],
[
1.84108899,
4.51950397,
9.081971
],
[
4.24489199,
0.79011498,
4.743247
],
[
0.88816099,
4.71654799,
4.446586
],
[
0.07799602,
3.46617301,
2.516777
],
[
5.042722,
1.95992098,
6.830582
],
[
2.60692102,
2.058446,
2.233285
],
[
2.61455499,
3.550773,
6.91887702
],
[
0.29362998,
0.57106602,
2.04945301
],
[
5.02920501,
4.98876502,
7.35646697
],
[
2.41298402,
0.871588,
6.85964299
],
[
2.87658102,
4.63602198,
2.37024401
]
] |
[
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_2744"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2288326321017748351014792
|
2288326321017748351014792548057496644682707002664262856873130289024396549290154819014885427672230152897993637826789094614267289339854232389885709021535568
| 2025-04-16T20:04:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.905898
|
[
[
19.30808168,
-0.38247535,
-9.82648647
],
[
24.7639741,
11.55473384,
-62.51008768
],
[
5.78851216,
17.32208207,
-41.04065051
],
[
41.63983733,
-6.99948605,
7.87989031
],
[
-12.93758655,
48.7018146,
-48.89275826
],
[
3.89846752,
18.25872982,
7.75912672
],
[
-68.53660096,
47.60087186,
-61.62386236
],
[
-1.26728023,
-48.72637859,
79.05549312
],
[
-20.41696498,
8.87146614,
46.92557914
],
[
-26.87740463,
37.09751849,
-2.43659104
],
[
-51.71339203,
2.45772014,
28.07872365
],
[
11.95105516,
-11.588701,
-48.66213142
],
[
-6.17896344,
-34.65925531,
-34.04768512
],
[
-30.38627449,
-1.56641555,
3.79171725
],
[
-5.001425,
-27.88913702,
45.99093932
],
[
-3.69288713,
-55.97834821,
12.12771229
],
[
-5.55997706,
-10.89495896,
0.32595893
],
[
6.14576582,
5.58533182,
18.98181471
],
[
30.68827108,
-77.77830576,
38.72399746
],
[
15.94833158,
68.25525727,
-11.40307445
],
[
42.05610487,
23.39409252,
23.09868653
],
[
30.38034839,
-12.63617065,
7.70370856
]
] |
[] | null | null | null | null | null | null | 103.733356
| 52.14935
| null |
CO_5892684358360272653714890
|
589268435836027265371489094347757139586749023914726389799762202944787051464944286483452178981318596114884134618540346275668979323069014894712077039598456
|
12468576949000067210326871559810004516947104886785128526222065058187395224459732903386381995621139398473664212817658110767248434717305859866236379022110808
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.90463899,
3.55106701,
3.37205899
],
[
3.55030801,
2.091169,
5.91230601
],
[
4.43340699,
2.24091399,
1.39994302
],
[
0.53878801,
3.04311802,
7.963937
],
[
1.83338602,
0.53993299,
1.29164398
],
[
3.21651602,
5.11919801,
8.20652699
],
[
0.861123,
5.49326901,
6.05034999
],
[
4.44044701,
5.08006398,
3.262114
],
[
3.638743,
3.246949,
4.24980202
],
[
0.97346801,
1.77702901,
0.09099102
],
[
4.40036501,
3.74089998,
8.92153002
],
[
3.50957999,
0.90733499,
0.27810598
],
[
1.75526602,
4.73901702,
9.22094099
],
[
4.44012601,
0.73164502,
4.85555899
],
[
1.20513001,
5.10897102,
4.18070401
],
[
0.25697398,
3.74600998,
2.248439
],
[
4.94588002,
1.59215798,
7.05761402
],
[
2.656984,
2.18138102,
2.10194501
],
[
1.68148601,
4.054763,
6.64986802
],
[
0.07231001,
0.64050302,
2.10413601
],
[
2.22787702,
1.00965702,
6.69713599
],
[
2.790038,
4.89103699,
2.37796
]
] |
[
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_2427"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2295586448698984580797159
|
2295586448698984580797159403599786232260158987085464204187485928166707281811697243261923918812504189833359823765889656492537940246777447681177787810937130
| 2025-04-16T18:26:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,940.277908
|
[
[
-17.88989036,
62.2707502,
-114.6820332
],
[
17.88989036,
-62.2707502,
114.6820332
],
[
-17.7779351,
-62.27489178,
114.72768411
],
[
17.7779351,
62.27489178,
-114.72768411
],
[
-17.88812734,
62.26632128,
114.65441854
],
[
17.88812734,
-62.26632128,
-114.65441854
],
[
17.77154043,
62.27839715,
114.75538258
],
[
-17.77154043,
-62.27839715,
-114.75538258
],
[
24.47290588,
-71.5517956,
81.63902809
],
[
-24.47290588,
71.5517956,
-81.63902809
],
[
-24.47068107,
-71.57361695,
81.64911672
],
[
24.47068107,
71.57361695,
-81.64911672
],
[
-24.47429801,
71.54922085,
81.63362691
],
[
24.47429801,
-71.54922085,
-81.63362691
],
[
24.47055509,
71.57108439,
81.64623421
],
[
-24.47055509,
-71.57108439,
-81.64623421
],
[
61.09260984,
-22.78590852,
29.1506664
],
[
-61.09260984,
22.78590852,
-29.1506664
],
[
61.13175451,
22.79372336,
-29.15629154
],
[
-61.13175451,
-22.79372336,
29.15629154
],
[
61.08657926,
-22.79175053,
-29.15301012
],
[
-61.08657926,
22.79175053,
29.15301012
],
[
-61.13833096,
-22.79372336,
-29.15489233
],
[
61.13833096,
22.79372336,
29.15489233
]
] |
[] | null | null | null | null | null | null | 131.769588
| 104.821144
| null |
CO_1105721668123142113317821
|
11057216681231421133178211885770569740566115189707018515554199014103943852201965892601979985659197114265622907730393587771350206437088983722488877622212930
|
1017594116690977925539375843542789306592033756698900109353775705803549077239707918956631559742963690141204651037323752318764334604850717060414903020842061
|
[
[
5.50570668,
0,
0
],
[
0.00002326,
4.33110989,
0
],
[
0,
0,
8.76593319
]
] |
[
[
1.99556766,
2.56661174,
3.25209869
],
[
3.51016233,
1.76449829,
5.51383454
],
[
4.74832591,
1.7644998,
1.1308329
],
[
0.75740407,
2.56661043,
7.63510043
],
[
1.99555613,
0.4010569,
1.13086805
],
[
3.51017386,
3.93005329,
7.63506528
],
[
0.75739254,
0.40105524,
5.5137994
],
[
4.74833745,
3.93005494,
3.25213384
],
[
1.74259915,
1.52505745,
4.47318861
],
[
3.76313089,
2.80605259,
4.29274463
],
[
1.01030282,
1.52507492,
0.09025021
],
[
4.49542727,
2.80603517,
8.67568278
],
[
3.76311936,
0.64049759,
0.09022177
],
[
1.74261068,
3.69061244,
8.67571122
],
[
4.49541574,
0.64048017,
4.47321705
],
[
1.01031425,
3.69062991,
4.29271619
],
[
0.20004922,
2.63442655,
2.36789725
],
[
5.30568082,
1.69668349,
6.39803599
],
[
2.95290849,
1.69664309,
2.01509725
],
[
2.55282155,
2.63446699,
6.75083584
],
[
0.20003768,
0.4688716,
2.01506925
],
[
5.30569235,
3.86223848,
6.75086384
],
[
2.55281001,
0.468912,
6.39806394
],
[
2.95292002,
3.86219804,
2.36786925
]
] |
[
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_3950"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2296061034861804165448864
|
2296061034861804165448864766409201940237867836544784168181183289562073949497140379534905535794253619534547384224220355064055165838438694146302047188129686
| 2025-04-16T20:03:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.443183
|
[
[
0.97904553,
-0.31407926,
-0.2695617
],
[
0.97748523,
-0.3153386,
-0.2721642
],
[
0.01008862,
0.83015653,
-0.3694762
],
[
0.01222961,
0.82167011,
-0.37241476
],
[
-0.48961011,
0.10660305,
-0.38238446
],
[
-0.48703565,
0.10598753,
-0.3835668
],
[
0.14487995,
-0.00418375,
-0.67168286
],
[
0.14537683,
-0.00409286,
-0.67539776
],
[
0.22639438,
0.24257672,
0.07274774
],
[
0.22613533,
0.24065967,
0.07533635
],
[
0.19335758,
0.02253511,
0.73871457
],
[
0.19229416,
0.02309485,
0.73872845
],
[
-0.25219676,
-0.15685786,
0.21016279
],
[
-0.25246261,
-0.15464693,
0.20710531
],
[
-0.01963165,
-0.0946744,
-0.37692042
],
[
-0.01672112,
-0.09836154,
-0.37867637
],
[
-0.17072451,
0.10565855,
-0.24001613
],
[
-0.17066138,
0.11343855,
-0.23808521
],
[
0.0519966,
0.26686097,
0.27655095
],
[
0.05187089,
0.26313193,
0.27456397
],
[
0.10296489,
-0.17094846,
-0.40715853
],
[
0.10264325,
-0.16679246,
-0.40729839
],
[
0.33719506,
-0.23056398,
-0.37731907
],
[
0.33788786,
-0.23043119,
-0.37361097
],
[
-0.11717468,
0.31445015,
-0.19933238
],
[
-0.11752434,
0.31496771,
-0.19854897
],
[
-0.33221374,
-0.93566841,
0.84609424
],
[
-0.33245157,
-0.9274756,
0.84235811
],
[
0.07889071,
-0.23985531,
0.04220894
],
[
0.07847791,
-0.24583719,
0.04281059
],
[
-0.3122463,
0.74303819,
-0.09333097
],
[
-0.31184058,
0.74430461,
-0.09969082
],
[
0.50122421,
-0.67214436,
0.6337276
],
[
0.49584397,
-0.67194164,
0.62978168
],
[
-0.22727575,
0.0713137,
-0.62065144
],
[
-0.22918572,
0.07415402,
-0.62345013
],
[
-0.60493061,
-0.34885106,
-0.27003028
],
[
-0.60020127,
-0.34820751,
-0.27282898
],
[
0.21270242,
0.62533915,
0.58880432
],
[
0.21496233,
0.62397477,
0.59559057
],
[
0.31458294,
-0.15361154,
0.69158037
],
[
0.30531991,
-0.15395413,
0.69388218
],
[
-0.18571063,
0.10170555,
-0.07049491
],
[
-0.19133577,
0.10096404,
-0.0640654
],
[
-0.44043996,
-0.1098774,
0.25316929
],
[
-0.43229641,
-0.10821234,
0.25423979
]
] |
[] | null | null | null | null | null | null | 1.304499
| 0.629387
| null |
CO_1394035064080359833852180
|
1394035064080359833852180865362274307396285445108815709887255808036789244015821115341225807263611284198698595172518921175986480800684108736996789416817728
|
3591418568417515438788335104205616394758025367238952282209057149106410300942018092686337482728818401058199837875428105876294613983604101010325567926832855
|
[
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] |
[
[
1.88182043,
4.81979437,
6.13551686
],
[
3.78340164,
6.72140133,
1.2818346
],
[
1.92588809,
0.88812575,
6.05932733
],
[
3.82744244,
2.7897114,
1.20566419
],
[
-1.88224226,
4.73560978,
6.08701501
],
[
0.01932553,
6.63719635,
1.23332422
],
[
-1.92953336,
0.96450924,
6.02137411
],
[
-0.02794735,
2.86608912,
1.1677153
],
[
3.80630169,
0.96644476,
8.48367654
],
[
5.70787803,
2.86801588,
3.62997362
],
[
3.81049165,
-2.86735649,
8.50433728
],
[
5.71205392,
-0.9657995,
3.65064251
],
[
-0.00272818,
0.96272963,
8.35055479
],
[
1.8988478,
2.86427759,
3.49691812
],
[
-0.00055601,
-2.86805816,
8.58381604
],
[
1.90100044,
-0.96646832,
3.7301138
],
[
1.89432628,
-0.95287163,
5.69519412
],
[
3.79590114,
0.94871304,
0.84152921
],
[
-1.90010717,
2.85714473,
5.60932374
],
[
0.00146854,
4.75872859,
0.75564794
],
[
-1.89761993,
-0.95347834,
5.67586832
],
[
0.00395724,
0.94809922,
0.82220252
],
[
3.83669919,
2.85539022,
8.93697031
],
[
5.73826849,
4.75694807,
4.08326266
],
[
3.77746175,
-0.95291321,
8.87685738
],
[
5.67903027,
0.94864357,
4.02314672
],
[
-0.02946247,
2.74273654,
9.01305929
],
[
1.87211514,
4.64427496,
4.15940493
],
[
0.02301159,
-0.85769529,
8.92557246
],
[
1.92459762,
1.04382515,
4.07184946
],
[
1.91741124,
1.00272361,
8.04379504
],
[
3.81897728,
2.90426314,
3.19014182
],
[
1.87985562,
-2.89360504,
8.14108019
],
[
3.78143765,
-0.9920652,
3.28738772
],
[
-1.91752753,
0.92577635,
8.00821318
],
[
-0.01594555,
2.82729792,
3.15455262
],
[
-1.88152137,
-2.83125032,
8.09961934
],
[
0.02004126,
-0.92971048,
3.24593469
],
[
3.78028444,
4.63421707,
6.50509812
],
[
5.68184893,
6.53579711,
1.65137357
],
[
3.78196541,
1.08607805,
6.42041936
],
[
5.68354638,
2.98768182,
1.56674648
],
[
0.01879026,
4.62275869,
6.50639157
],
[
1.92037598,
6.52433916,
1.65268683
],
[
0.02425195,
1.07977858,
6.40410943
],
[
1.92581116,
2.98136339,
1.55043941
]
] |
[
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_7743"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2298408930580384182836537
|
2298408930580384182836537575628212291075579842605891152148916646871610877132243958833935120164885100756192022122661752568168221369989548722505387346924076
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.094959
|
[
[
-23.4423813,
-22.23226103,
70.9625714
],
[
25.42356014,
6.42499627,
-72.71965087
],
[
66.10499804,
-29.73742062,
-18.68939599
],
[
-3.26581014,
4.9818211,
17.35860302
],
[
12.96611061,
-35.71221023,
-33.1760334
],
[
-11.67115286,
-0.20579019,
21.15411245
],
[
-14.87086164,
3.41659523,
-77.00846463
],
[
16.32826048,
23.62650361,
66.11631824
],
[
18.31008287,
22.86311293,
-16.56038476
],
[
2.15152565,
-0.00082559,
6.64551354
],
[
10.39637235,
16.15075653,
-13.09813155
],
[
-10.6696212,
2.42355679,
-15.80240916
],
[
21.8660521,
-5.211049,
9.79724157
],
[
-18.64648064,
-7.46334984,
5.26594906
],
[
13.97839567,
-15.0206391,
14.65217734
],
[
14.50132966,
-7.0089801,
-17.83405967
],
[
-14.23742085,
4.14694203,
28.07817806
],
[
-22.35537541,
29.18561317,
-8.34921814
],
[
4.00567222,
18.64149905,
43.02590833
],
[
-34.1670495,
-1.31455458,
-3.44297123
],
[
-32.52903372,
7.40898122,
-0.23770044
],
[
-0.9598196,
-22.88562029,
35.98315699
],
[
-19.21736001,
7.52232181,
-42.1213039
]
] |
[] | null | null | null | null | null | null | 78.505537
| 40.222065
| null |
CO_7336509386469761963614996
|
7336509386469761963614996221171899453814162171553242607226776394943582174470191077200225578803059190845445362319490192330039686607754505278619912728337693
|
12336683141989397309550380750233652802249814643967948019542596446368958070802603767042960494546513471244304673504734169644272896413741799218029616993417179
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.90439197,
3.29110397,
3.41377298
],
[
3.29220101,
2.20095502,
5.805218
],
[
4.364273,
2.06943802,
1.53066298
],
[
0.80224102,
3.35669502,
7.804904
],
[
1.99464802,
0.36766198,
1.35417501
],
[
3.210323,
5.15543898,
7.95362397
],
[
0.70135899,
0.54526,
5.88120499
],
[
4.51237802,
4.90211199,
3.39938698
],
[
1.65829698,
1.85201697,
4.74576397
],
[
3.50552898,
3.59772801,
4.493356
],
[
0.15942301,
2.50443701,
0.01704199
],
[
3.594632,
0.69225603,
0.24341302
],
[
1.591676,
4.808353,
9.035816
],
[
4.32918501,
0.850865,
4.67088402
],
[
0.94747599,
4.71798899,
4.47026699
],
[
0.12894801,
3.367476,
2.55238899
],
[
5.11063402,
2.21256999,
6.55859199
],
[
2.69776298,
1.90060598,
2.29985301
],
[
2.52126998,
3.43467998,
6.99138002
],
[
0.35587498,
0.69387399,
2.16794299
],
[
5.03975602,
4.862325,
7.22643998
],
[
2.42883198,
0.78694298,
6.763276
],
[
2.875224,
4.65339,
2.43655601
]
] |
[
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_2673"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2291154843566531436939531
|
2291154843566531436939531922225941100965367030271746710346234243848887588709991439434986747117354318175877779989229843059435777358357620532362803464927856
| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.139853
|
[
[
80.44440471,
-117.87075783,
28.01230038
],
[
-80.44440471,
117.87075783,
-28.01230038
],
[
-173.10761373,
17.96315593,
40.00587932
],
[
173.10761373,
-17.96315593,
-40.00587932
],
[
80.44440471,
-117.87075783,
-28.01230038
],
[
-80.44440471,
117.87075783,
28.01230038
],
[
173.10761373,
-17.96315593,
40.00587932
],
[
-173.10761373,
17.96315593,
-40.00587932
],
[
15.69020899,
40.65930851,
-37.11498847
],
[
-15.69020899,
-40.65930851,
37.11498847
],
[
43.45931714,
-21.13811188,
-1.06861263
],
[
-43.45931714,
21.13811188,
1.06861263
],
[
-15.69020899,
-40.65930851,
-37.11498847
],
[
15.69020899,
40.65930851,
37.11498847
],
[
-43.45931714,
21.13811188,
-1.06861263
],
[
43.45931714,
-21.13811188,
1.06861263
],
[
15.60877185,
3.41244631,
7.66741864
],
[
-15.60877185,
-3.41244631,
-7.66741864
],
[
49.55573756,
-3.83006435,
-29.49245828
],
[
-49.55573756,
3.83006435,
29.49245828
],
[
15.60877185,
3.41244631,
-7.66741864
],
[
-15.60877185,
-3.41244631,
7.66741864
],
[
-49.55573756,
3.83006435,
-29.49245828
],
[
49.55573756,
-3.83006435,
29.49245828
]
] |
[] | null | null | null | null | null | null | 178.57601
| 84.184127
| null |
CO_1320556125488964247466085
|
13205561254889642474660852888035624386109728850199458657854532746093136546984206351622328329384669917846632206865845644970997611696128265591629854211253964
|
6318661375203675610392238521659177064971847139766272685587615514525490712338857228604959470401835884864022970512677956693754417679026763141776833233567855
|
[
[
5.38840029,
0,
0
],
[
2.69879349,
5.060183,
0
],
[
0,
0,
9.97983327
]
] |
[
[
3.55233849,
2.99865977,
3.70244698
],
[
4.53485544,
2.06152337,
6.2773864
],
[
5.74663928,
2.06152517,
1.28742984
],
[
2.34055481,
2.9986582,
8.6924036
],
[
2.20294195,
0.46856843,
1.28746987
],
[
5.88425208,
4.5916149,
8.69236362
],
[
0.99115801,
0.46856649,
6.27734637
],
[
7.096036,
4.59161679,
3.70248696
],
[
2.65575383,
1.7817765,
5.09263255
],
[
5.43144016,
3.27840668,
4.88720083
],
[
1.93907093,
1.78179686,
0.10274798
],
[
6.14812312,
3.27838635,
9.87708508
],
[
4.08204351,
0.74831515,
0.10271559
],
[
4.00515046,
4.31186797,
9.87711747
],
[
4.79872648,
0.74829482,
5.09266488
],
[
3.28846746,
4.31188837,
4.88716844
],
[
1.83733221,
3.07789012,
2.69580194
],
[
6.24986178,
1.98229306,
7.28403138
],
[
3.94719317,
1.9822458,
2.29414644
],
[
4.14000082,
3.07793738,
7.68568672
],
[
0.48793557,
0.54779859,
2.29411459
],
[
7.59925841,
4.51238453,
7.68571858
],
[
2.79060418,
0.54784585,
7.28406318
],
[
5.2965898,
4.51233727,
2.69577009
]
] |
[
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_3289"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2264922410005852691762015
|
2264922410005852691762015458522718838014299585823450978195261382094365215935765366471659239967293304601719543936916129668332076433913487615547093454098721
| 2025-04-16T18:21:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,514.006676
|
[
[
137.44344058,
-22.33935362,
-13.21266835
],
[
2.02515081,
67.3679688,
69.45943076
],
[
-147.75284153,
-28.48501468,
19.47305506
],
[
-42.03749473,
0.99213557,
12.16311376
],
[
65.50176052,
-10.23242756,
-33.20720187
],
[
-54.73444256,
70.64891909,
-56.5608697
],
[
-54.97566197,
2.1363017,
4.5067005
],
[
-6.10266135,
-45.12450675,
-8.69042906
],
[
-74.06475158,
-0.005968,
33.62601639
],
[
17.22728196,
-90.9488634,
-113.52361565
],
[
8.77662385,
-19.80479315,
-35.64874647
],
[
17.19587539,
7.06327852,
8.73717877
],
[
22.16756596,
-16.68050453,
-5.34747736
],
[
26.40149327,
38.95318345,
-1.18953023
],
[
44.35246857,
29.47858456,
74.74169549
],
[
-14.23858931,
-17.72120181,
30.58251457
],
[
-41.50367482,
16.87570922,
26.68981913
],
[
-24.66098826,
-1.18049088,
11.70463021
],
[
19.0127663,
29.35521113,
-26.6847257
],
[
47.80701171,
-19.15216833,
16.48070329
],
[
12.53694188,
2.60327874,
-15.20683246
],
[
-30.55824419,
38.93555265,
-36.4242688
],
[
70.18097631,
-32.73482364,
37.53150091
]
] |
[] | null | null | null | null | null | null | 151.72837
| 67.558142
| null |
CO_7088454588358916838401958
|
7088454588358916838401958051965846816619927897836559201027562082084539037233097380982064587485415309399733830023901922926790030072070008825469279130927626
|
1661765102829819550606594218236297516181836753512000290202188864844025479628503227419383140266538722618391982882329844022234388983359711517747404681269421
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.34913499,
7.29550602,
2.16826499
],
[
4.31581402,
2.110187,
2.38458202
],
[
1.73698897,
6.912556,
2.41195202
],
[
1.25919102,
2.46996598,
2.20806801
],
[
2.95574001,
4.53215502,
0.29176198
],
[
3.03824298,
8.98978499,
4.53835898
],
[
0.02926699,
4.73264202,
4.35822303
],
[
0.09644398,
0.14923598,
0.16591998
],
[
4.71245798,
5.75459098,
0.621773
],
[
4.44692001,
0.874312,
1.20440901
],
[
1.61521,
5.62552898,
1.01946198
],
[
1.44322501,
0.99292798,
0.94783102
],
[
4.48671202,
8.27461998,
3.769568
],
[
4.297006,
3.58896203,
3.866833
],
[
1.30271802,
8.30858703,
3.597825
],
[
1.71559899,
4.02018899,
3.56840301
],
[
3.09956298,
1.11226898,
3.25582701
],
[
0.11039098,
5.96332801,
3.05306401
],
[
5.90068702,
1.425859,
3.40539298
],
[
2.74563801,
8.04770698,
1.39873602
],
[
2.85106002,
3.172305,
1.53485401
],
[
0.12109602,
7.83075198,
1.51253998
],
[
5.70717701,
3.307275,
1.38536
]
] |
[
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_889"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2264176882813156371026710
|
2264176882813156371026710913169406672622253957675515159779622191251658861289282071569009857281414721592807158260981240254859667235300193897024290874232163
| 2025-04-16T15:41:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.649252
|
[
[
0.0009026,
-0.0009026,
0
],
[
-0.0009026,
0.0009026,
0
],
[
-0.00032191,
-0.00230181,
0.01622452
],
[
0.00032191,
0.00230181,
-0.01622452
],
[
-0.00230181,
-0.00032191,
0.01622452
],
[
0.00230181,
0.00032191,
-0.01622452
]
] |
[] | null | null | null | null | null | null | 0.01639
| 0.011352
| null |
CO_9500883156131807494394608
|
9500883156131807494394608500715777782518088558329381430008866119000523186718609114314316576263951332278636236231591366746232982198421600291530212844142611
|
13006537410062698589680712936415747205786153516001784075346793656931635940123380304641361158301059491059863969587716164826699054159732756966106575898403909
|
[
[
3.80347683,
0,
0
],
[
-0.00000212,
3.80347683,
0
],
[
-1.90175923,
-1.90176029,
4.84993278
]
] |
[
[
-0.00014622,
2.85274137,
1.21248333
],
[
1.90186181,
-0.95102472,
3.63744982
],
[
0.00004369,
0.95086874,
0.79093824
],
[
1.9016718,
0.95084781,
4.05899491
],
[
-0.00001083,
-0.95083587,
3.21590469
],
[
1.90172631,
2.85255242,
1.63402846
]
] |
[
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_6348"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2276287952424198750723515
|
2276287952424198750723515277732934175690488730217071297763088089815696707585196570690721071920874109074836170100350970960542765170023128893390450417145671
| 2025-04-16T16:00:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.645948
|
[
[
-75.21732004,
35.69379574,
-19.64921559
],
[
-1.38268481,
-28.51958348,
-50.44342522
],
[
68.69237417,
13.25023177,
62.75470715
],
[
-5.22327861,
-1.38934534,
9.41156208
],
[
72.54367239,
13.83691605,
25.10636762
],
[
20.08467423,
-20.83983727,
-2.8998951
],
[
-65.82670501,
9.65152923,
25.48134297
],
[
-32.79935081,
-10.11272712,
-36.87111023
],
[
13.55176658,
46.00160183,
-17.36886661
],
[
6.45619304,
51.73567543,
-0.26010248
],
[
4.43618437,
-97.73938996,
-35.83643701
],
[
18.99108481,
57.32961258,
-40.64253133
],
[
6.27228734,
-0.24937711,
-38.4420943
],
[
26.16684323,
26.59165351,
47.97113175
],
[
28.53952289,
-82.82257645,
12.88510721
],
[
8.76710884,
50.60593597,
17.45987482
],
[
-57.9375378,
-1.93194582,
18.94698686
],
[
33.73352178,
-44.11080126,
-2.17909106
],
[
-15.89453684,
-8.68301994,
-32.68193831
],
[
-75.13982855,
6.78499937,
5.16848331
],
[
-23.87749,
4.83754987,
30.72250409
],
[
1.12999144,
23.29127457,
15.99257647
],
[
1.64227681,
-22.49044647,
-1.60616866
],
[
42.29123764,
-20.72171808,
6.98023916
]
] |
[] | null | null | null | null | null | null | 104.196537
| 56.956138
| null |
CO_5018738202054015542069010
|
5018738202054015542069010614548198606526534734417037595240018949894948114293421953385557808635163199114258498489005503317577345996339975929175177799336830
|
4090271180747608598863606628564024408093823525653755237530909264574868409865431083143621130667644348536789004630195266935534599338289587758033673334247487
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.96852399,
6.51444998,
1.22322999
],
[
3.77382698,
2.74811001,
1.23976599
],
[
-0.01207699,
6.70811901,
1.110735
],
[
-0.05039,
2.97156902,
1.260539
],
[
5.59271624,
2.82130824,
3.57415279
],
[
5.6970212,
-0.88347978,
3.6616668
],
[
1.94076423,
2.76023923,
3.60357584
],
[
1.99913021,
-0.96573578,
3.65217283
],
[
3.80675201,
4.57131,
0.82766402
],
[
3.83703302,
0.84470199,
0.841384
],
[
-0.11700802,
4.872662,
0.89471998
],
[
-0.15493802,
0.93758302,
0.91744698
],
[
5.51115224,
4.80695422,
4.09710379
],
[
5.56238322,
0.9731132,
3.93151582
],
[
1.91665322,
4.83580925,
4.07433584
],
[
1.81677922,
0.89736423,
4.0118028
],
[
3.83322321,
2.90414724,
3.1370618
],
[
3.83369624,
-0.58695377,
3.17108583
],
[
-0.0019188,
2.99070921,
3.37810479
],
[
0.17609124,
-0.96442776,
3.21634679
],
[
5.77573102,
6.51513198,
1.63333702
],
[
5.68454997,
2.65945298,
1.61467902
],
[
1.98336401,
6.72184401,
1.59046202
],
[
1.760928,
2.94796502,
1.633734
]
] |
[
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_5232"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2272298035295874468085050
|
2272298035295874468085050192053723680051765566917555708034050184236114913273988849732087634688028920808259813891668832501465510193832097951629429469243237
| 2025-04-16T17:21:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.920466
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-134.74829293,
64.10510402,
78.47306959
],
[
134.74829293,
-64.10510402,
-78.47306959
],
[
134.73057125,
-64.11167367,
78.47087962
],
[
-134.73057125,
64.11167367,
-78.47087962
]
] |
[] | null | null | null | null | null | null | 168.595935
| 112.393062
| null |
CO_1144462796436004871275295
|
1144462796436004871275295200893324868391139992052298404162794928169378967897174458059821553637738977463031624102712653277094204290975521935463715787926503
|
490030817667313675844875390484046416052184912108730384247218787035300128200921763254745021630273291752253531524411835205938188760724317417314603514039541
|
[
[
3.02753933,
0,
0
],
[
2.23232981,
4.18561769,
0
],
[
-0.00001436,
-0.00006467,
4.90886927
]
] |
[
[
2.62992715,
2.09277641,
2.45443474
],
[
0,
0,
0
],
[
1.94881495,
0.8157026,
0.95666637
],
[
3.31103937,
3.36985032,
3.95220315
],
[
0.68110611,
1.27704782,
3.41110207
],
[
1.551209,
2.90850518,
1.49776741
]
] |
[
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_1171"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2278564109465099424231480
|
2278564109465099424231480347869636389301700997129940654427486639163901327906364902836762153237949452221878124097569998555234084485752393074540787525533932
| 2025-04-16T18:15:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.084971
|
[
[
-10.54831882,
-13.63392455,
56.86427965
],
[
14.71260485,
-3.25674303,
-75.80800631
],
[
17.02100904,
-33.34713561,
-12.84999255
],
[
-43.22025232,
33.97720409,
-22.51840372
],
[
-14.52127615,
14.12834129,
-14.07863915
],
[
24.68119353,
-2.93375722,
16.01776333
],
[
-50.48651553,
-4.35984038,
-76.29263511
],
[
39.45246259,
23.7834314,
69.70387554
],
[
-14.27009383,
-60.52492074,
38.2536413
],
[
27.58658777,
14.30226994,
-2.52378639
],
[
6.5907743,
-6.07389946,
9.84026903
],
[
-19.10091323,
-17.20043684,
-38.90786125
],
[
3.2141983,
9.88435311,
20.91034632
],
[
-0.54452432,
-8.96362185,
-7.07857948
],
[
2.41097044,
10.70319651,
6.47833631
],
[
-27.12529165,
35.03925415,
-10.85437317
],
[
13.28792797,
-19.65984299,
22.69580971
],
[
-5.38143772,
17.44832386,
3.84832455
],
[
6.88162592,
-26.64078884,
14.77783163
],
[
12.43306731,
-4.58382083,
-39.26570948
],
[
5.31001218,
20.83207141,
29.19695406
],
[
-9.23039902,
13.85677846,
17.45947617
],
[
20.84659576,
7.22350161,
-5.86892099
]
] |
[] | null | null | null | null | null | null | 91.588551
| 40.423619
| null |
CO_1137369345169361731931215
|
11373693451693617319312158614465900073579579307786763098867066523589276065165486359423464012429215686170038786193699473926195520395689337659210866987425224
|
8178664825880319006781615682976665644000776890857743386623328709198927037307623515649727536028019259196230536274167002013654007761147992891226766099340688
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.88682001,
3.30017698,
3.36527298
],
[
3.26906702,
2.35249001,
5.88575401
],
[
4.358647,
2.06871998,
1.54886302
],
[
0.95048299,
3.26232599,
7.88579202
],
[
1.97368699,
0.238027,
1.33423598
],
[
3.259728,
5.249234,
7.923407
],
[
0.67741297,
0.60434,
5.90486297
],
[
4.438946,
4.86876302,
3.40690801
],
[
1.63648398,
2.19319998,
4.763561
],
[
3.502146,
3.60584098,
4.46833201
],
[
0.33949599,
2.43067002,
0.06161698
],
[
3.497989,
0.87479402,
0.24870902
],
[
1.67287,
4.75246902,
8.95626701
],
[
4.25465701,
0.80450002,
4.75434601
],
[
0.98002097,
4.76331599,
4.38396898
],
[
0.23471101,
3.16641701,
2.58217802
],
[
4.97086698,
2.22877599,
6.67768698
],
[
2.68230502,
1.69323898,
2.36804798
],
[
2.54828602,
3.726498,
6.94455302
],
[
0.17504601,
0.60043001,
2.21206103
],
[
4.98574099,
4.74758302,
7.06273799
],
[
2.43175102,
0.80144,
6.742904
],
[
2.93349102,
4.38055298,
2.11047101
]
] |
[
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_2702"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2279701764243514137263548
|
2279701764243514137263548298875656953900703228283169182732500659871910963906252580089967572847010469086907184732495999128318829771699499751154288634031795
| 2025-04-16T16:46:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.279015
|
[
[
43.67033327,
24.96583224,
-12.53294698
],
[
57.73786255,
1.48509704,
-70.89898193
],
[
-38.60340176,
57.25016921,
28.42339776
],
[
-9.84024808,
27.70705067,
4.41176705
],
[
6.8332253,
7.28412477,
-8.98957825
],
[
-10.0850428,
-34.63993849,
-9.56093354
],
[
4.66117927,
-7.28572697,
-1.98473319
],
[
11.55092098,
-78.69873606,
16.63700849
],
[
12.00501071,
-14.17767226,
-33.42837003
],
[
22.01938364,
4.21243467,
-31.01674162
],
[
-21.14615067,
6.16631395,
-20.00111704
],
[
-18.09676493,
-13.13807351,
-23.53667093
],
[
-15.15193921,
58.56167339,
45.2198247
],
[
7.84050781,
104.80681739,
68.83505027
],
[
41.67994039,
35.33503103,
57.92707121
],
[
10.77151559,
16.66083804,
35.36133029
],
[
-64.37526737,
-27.62581625,
30.52261197
],
[
-20.8216187,
-11.75981027,
-5.42459797
],
[
-10.07494003,
-19.4786802,
-52.49225863
],
[
-10.19567559,
-37.02572914,
-4.09947884
],
[
-13.77252167,
-39.92155259,
15.051493
],
[
-24.62346675,
-37.17736758,
-11.21771375
],
[
38.01717218,
-23.50627881,
-17.20542523
]
] |
[] | null | null | null | null | null | null | 125.635213
| 51.470157
| null |
CO_7266406229256743016142308
|
7266406229256743016142308646764288113985200057107151235788768128026905028074488691033105230550558573392872476322230984749703919896488825139027499687288025
|
2378490674798282146265474944303626998352176923221976032770811254302390522033253391072170930571097446372655703031364162458043414416216926231667557599930156
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.528258,
6.98795498,
2.27006197
],
[
4.38652099,
2.25219399,
2.495606
],
[
1.51179802,
7.01860598,
2.11294401
],
[
1.42186397,
2.30650101,
2.274038
],
[
2.96017901,
4.37600201,
0.15669198
],
[
2.94444901,
9.25226802,
4.56983699
],
[
0.05677802,
4.71245602,
0.04224898
],
[
5.88720899,
0.25653301,
4.645807
],
[
4.310496,
5.59704501,
0.892407
],
[
4.36053701,
0.85758799,
0.956938
],
[
1.56535203,
5.47812502,
0.961561
],
[
1.62117001,
1.03571,
0.92385198
],
[
4.51488098,
8.16987998,
3.62560199
],
[
4.22313201,
3.31323401,
3.84596198
],
[
1.33909197,
8.30931099,
3.50957898
],
[
1.48028599,
3.80375502,
3.63201599
],
[
3.058133,
1.23969598,
3.09180101
],
[
0.08803901,
6.033425,
3.18740402
],
[
0.13824798,
1.70864201,
3.560964
],
[
3.052282,
7.99241198,
1.37756898
],
[
2.99559198,
3.36209501,
1.578565
],
[
0.180115,
8.09316902,
1.35967199
],
[
5.74725901,
3.39343701,
1.518004
]
] |
[
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_899"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2292331402751820152825668
|
2292331402751820152825668436003376077754946104812567384374205732158168130142200739415491651960893907939822645977308569245686379581767519887475370306763182
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.798071
|
[
[
-14.16908789,
18.78309785,
-18.50133456
],
[
-30.89380221,
8.80053041,
2.68468106
],
[
16.28915092,
11.96639803,
-60.40776021
],
[
2.20618788,
-21.07221325,
57.95961821
],
[
-1.82678388,
34.57295576,
-35.40903103
],
[
13.21058341,
-20.93175488,
21.02833924
],
[
31.34363826,
33.19260759,
-42.50101566
],
[
14.57074699,
6.15025733,
9.70859123
],
[
14.93233162,
-26.19666881,
48.02296753
],
[
-1.78309872,
-10.08966737,
-12.76349
],
[
-21.42205072,
7.32527002,
-7.37105426
],
[
5.96794703,
11.60270071,
2.22207661
],
[
-31.33560655,
1.54633599,
2.40680083
],
[
-29.33797924,
19.57946927,
9.28095451
],
[
-9.39733134,
-38.90207502,
46.04730879
],
[
1.56221764,
-0.21072252,
13.90381497
],
[
-7.38976236,
-12.34191216,
-5.33033637
],
[
35.79897156,
-18.52817968,
4.9127605
],
[
22.79685076,
14.32996133,
-26.15427783
],
[
-25.48190951,
-34.77115478,
27.96194789
],
[
-7.5455636,
-14.15015584,
-14.74530559
],
[
21.90434995,
29.34491271,
-22.95624826
]
] |
[] | null | null | null | null | null | null | 63.699518
| 36.974497
| null |
CO_2481087700353720966206617
|
248108770035372096620661743394543137327814887125414037186692144422075859782501898321262020041114312036723650474759762598696279319619200439702095479515920
|
4399331109563754400692265904478072247414097652833885318441312230606722495546062402583836299453147268088514311712403326169994954296648475854820163922238305
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.90346401,
3.45262501,
3.39851098
],
[
3.64071202,
2.22570401,
5.89830901
],
[
4.34691699,
2.261463,
1.32128998
],
[
0.69451498,
3.25380201,
7.997322
],
[
1.80267601,
0.515669,
1.214122
],
[
3.18030003,
5.05165901,
8.03706099
],
[
0.688952,
0.099601,
6.07249098
],
[
4.42013698,
4.98350998,
3.35222601
],
[
3.53526599,
3.45457302,
4.37403098
],
[
0.866575,
1.98763002,
0.159821
],
[
4.30479798,
3.68348801,
9.033294
],
[
3.43594302,
0.85379299,
0.13106498
],
[
1.70946202,
4.66354602,
9.099919
],
[
4.38011302,
0.63847198,
4.872555
],
[
1.15476202,
5.04371902,
4.26084002
],
[
0.13303802,
3.53290199,
2.407871
],
[
0.034952,
1.84332,
6.82930399
],
[
2.53029298,
2.16388399,
2.15631998
],
[
2.24752701,
3.47429498,
6.94441898
],
[
0.15620201,
0.87564198,
2.14894801
],
[
2.46907898,
0.80814399,
6.72775402
],
[
2.722226,
4.762627,
2.38987702
]
] |
[
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_2097"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2293725658507877676632831
|
2293725658507877676632831581034078442255112630866014108755990988620908347106917450914267097620508454395790502292254134672332033926578170090643432026657748
| 2025-04-16T20:09:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,943.785189
|
[
[
10.40931572,
-6.45820097,
10.36756855
],
[
-10.40931572,
6.45820097,
-10.36756855
],
[
10.43199069,
6.45441586,
-10.35989358
],
[
-10.43199069,
-6.45441586,
10.35989358
],
[
10.39748475,
-6.73854382,
-10.37501277
],
[
-10.39748475,
6.73854382,
10.37501277
],
[
-10.42179703,
-6.73311461,
-10.37069596
],
[
10.42179703,
6.73311461,
10.37069596
],
[
24.32188296,
23.62492943,
-15.40384208
],
[
-24.32188296,
-23.62492943,
15.40384208
],
[
-24.32342911,
23.64568056,
-15.43214927
],
[
24.32342911,
-23.64568056,
15.43214927
],
[
-24.32995685,
-23.64349086,
-15.41438568
],
[
24.32995685,
23.64349086,
15.41438568
],
[
24.32414286,
-23.64514885,
-15.43031631
],
[
-24.32414286,
23.64514885,
15.43031631
],
[
-27.63547112,
4.30907509,
6.21546316
],
[
27.63547112,
-4.30907509,
-6.21546316
],
[
-27.63661155,
-4.3018687,
-6.2344861
],
[
27.63661155,
4.3018687,
6.2344861
],
[
-27.65385758,
4.29888851,
-6.23685784
],
[
27.65385758,
-4.29888851,
6.23685784
],
[
27.63574405,
4.29671241,
-6.22429244
],
[
-27.63574405,
-4.29671241,
6.22429244
]
] |
[] | null | null | null | null | null | null | 37.267931
| 27.342417
| null |
CO_1931373570196069906653290
|
1931373570196069906653290516902882904855594081140129803174640434209800876937385365424433426811625197297024251006227049282163003177152301320344277604493147
|
1014073287119262674782341086818271097399497355367539722249967016665114046747026522468267544717217910350749313463393882271921211132721578882617960196639335
|
[
[
6.57708744,
0,
0
],
[
0.00002779,
5.17392046,
0
],
[
0,
0,
10.4717364
]
] |
[
[
2.38389434,
3.06606051,
3.88493952
],
[
4.19322094,
2.10786012,
6.58679694
],
[
5.67232447,
2.10786192,
1.35088687
],
[
0.90479081,
3.06605895,
9.1208497
],
[
2.38388057,
0.4791004,
1.35092886
],
[
4.19323472,
4.69482041,
9.12080772
],
[
0.90477704,
0.47909843,
6.58675496
],
[
5.67233825,
4.69482239,
3.8849815
],
[
2.08169952,
1.82182538,
5.34364693
],
[
4.49541582,
3.35209525,
5.12808953
],
[
1.20690228,
1.82184625,
0.10781241
],
[
5.37021312,
3.35207444,
10.36392375
],
[
4.49540204,
0.76513496,
0.10777844
],
[
2.0817133,
4.40878567,
10.36395773
],
[
5.37019934,
0.76511415,
5.34368091
],
[
1.20691594,
4.40880654,
5.12805555
],
[
0.23897771,
3.14707171,
2.82867725
],
[
6.33813763,
2.02684893,
7.64305921
],
[
3.52752852,
2.02680067,
2.40722428
],
[
3.04958682,
3.14712003,
8.064512
],
[
0.23896394,
0.56011148,
2.40719083
],
[
6.3381514,
4.61380921,
8.06454545
],
[
3.04957304,
0.56015974,
7.6430926
],
[
3.5275423,
4.6137609,
2.8286438
]
] |
[
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_3987"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2297569243118164867094734
|
2297569243118164867094734625104113307591281059945940165530190282815888946185805921187162785682074034733034003732826382260521255847851971642015684006095248
| 2025-04-16T16:47:21
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.402361
|
[
[
1.58632693,
29.71861456,
-21.13879053
],
[
-27.18315122,
-14.94863287,
-4.59114614
],
[
-20.18405701,
35.21218251,
-22.26888674
],
[
3.03892623,
7.42015449,
11.82090936
],
[
3.7468288,
-14.57225124,
21.48503175
],
[
23.49129268,
-30.52863575,
-21.70427579
],
[
5.06143944,
-11.60597506,
13.47171449
],
[
8.36961253,
-30.08979093,
-15.27053405
],
[
8.65881977,
-7.46822612,
-4.20173025
],
[
-49.33072878,
78.48360584,
31.48388683
],
[
-58.17585376,
-24.20924197,
-6.11099402
],
[
9.3905451,
16.85514693,
-78.69400673
],
[
-15.55078601,
-27.72443657,
7.89191692
],
[
0.78301525,
44.74166051,
-12.7964566
],
[
-16.88771488,
-29.34784392,
-10.28818124
],
[
21.15507083,
-9.92513454,
18.04338979
],
[
-0.57430093,
20.52121044,
-41.61273343
],
[
42.5124126,
-4.17659945,
7.55482663
],
[
-22.26128878,
14.37273001,
34.79333315
],
[
21.81566451,
49.76986749,
12.95838666
],
[
22.76088955,
-82.89113336,
75.42837836
],
[
37.77703034,
-9.60727726,
3.74596131
]
] |
[] | null | null | null | null | null | null | 114.361
| 45.166478
| null |
CO_3265251204172591937375723
|
3265251204172591937375723351682249786019239160521545164189431182377293798112063890124251373719274760191893108984718746386657417868086268309484526863183123
|
1220932664262167665042946732764118799797055993100879849400080618596942485237396859996079727811851150447026782100951904488906211340374995409673614707401176
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.421261,
7.11458302,
2.34444302
],
[
4.47164402,
2.30432001,
2.31747499
],
[
1.41247002,
7.03306998,
2.45204201
],
[
1.54508602,
2.41978903,
2.30412702
],
[
3.05820799,
4.89968798,
4.44432202
],
[
2.99764402,
0.07721702,
0.23035498
],
[
5.84015502,
4.61281401,
4.41258101
],
[
0.01758202,
9.29051801,
0.04007798
],
[
4.46721798,
5.53040498,
0.84858001
],
[
4.64000901,
0.51169599,
1.18196702
],
[
1.60415702,
0.863285,
1.13200999
],
[
4.43428702,
8.18125899,
4.01537898
],
[
4.38817599,
3.828191,
3.55828102
],
[
1.461912,
8.13439701,
3.875466
],
[
1.53789598,
3.89937698,
3.74826301
],
[
2.85997798,
5.99434701,
3.01632202
],
[
3.00864498,
1.34361199,
3.55012698
],
[
5.72640102,
5.97845698,
3.08355902
],
[
2.91012498,
7.57785198,
1.21987702
],
[
2.99769398,
2.76228302,
1.25471598
],
[
0.02759897,
7.957883,
1.29992402
],
[
5.82823202,
3.15482099,
1.39726099
]
] |
[
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_609"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2303579452207906856050338
|
2303579452207906856050338872004834535377047589181675663436757132531256926875298934704099010166494732673911654359329107911307657368632317169960199558326112
| 2025-04-16T16:08:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.801458
|
[
[
7.24867432,
-11.63135784,
109.73958725
],
[
15.1455448,
18.94748374,
-93.48734912
],
[
-16.34359628,
-22.19500538,
-62.93074196
],
[
20.95372345,
-21.10571183,
43.4142676
],
[
-17.19734453,
-12.67679153,
-83.85866303
],
[
-15.14463513,
-3.1449837,
75.54362184
],
[
-19.02290418,
-11.83563671,
-81.15894686
],
[
9.34942053,
30.02374563,
99.34790233
],
[
-14.19994152,
-1.59679352,
-16.84052462
],
[
13.84948853,
14.80714618,
1.23073153
],
[
1.51774907,
2.07902962,
-5.44984768
],
[
28.45128535,
20.28097036,
12.06834168
],
[
-34.52484194,
-29.23875728,
18.96729036
],
[
-14.05983309,
-9.50366174,
-24.87043729
],
[
14.99792902,
-10.89228625,
2.07556643
],
[
1.84637363,
-0.80029639,
-31.27701935
],
[
16.4825504,
20.66545364,
46.85611255
],
[
-0.5229476,
29.50973915,
-5.91117891
],
[
11.86830234,
38.5260504,
25.81222037
],
[
38.94578114,
-44.97717805,
4.22380386
],
[
-11.56932839,
-0.41371402,
14.45887582
],
[
-41.20830366,
-10.47589273,
-3.22928947
],
[
3.1368679,
15.64845503,
-44.72433066
]
] |
[] | null | null | null | null | null | null | 110.592083
| 51.963615
| null |
CO_1507664412043807362589079
|
150766441204380736258907997705479989807943778699465809455438639862425856860474010900100058126130275893236582041844390810019329409203190579452605185428099
|
5381374127017150919851394819626610912424254919258018766711790863946506876102649872012799865109819010939259897664787910823189665513408977881530317767009240
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.87496803,
3.263632,
3.27186499
],
[
3.32612498,
2.18391298,
5.90005799
],
[
4.48963102,
2.16946601,
1.401399
],
[
0.77068798,
3.36313601,
7.91385699
],
[
1.86165102,
0.56107801,
1.35611
],
[
3.31141602,
5.08289301,
7.88894798
],
[
0.75055199,
0.609324,
5.84412099
],
[
4.43366597,
4.87387202,
3.37933401
],
[
1.70594601,
1.88642101,
4.81349602
],
[
3.38869199,
3.53594302,
4.49095999
],
[
0.767578,
2.16181702,
0.16071902
],
[
3.431297,
0.84265497,
0.085537
],
[
1.78935302,
4.78359703,
9.02142699
],
[
4.31662498,
0.81642599,
4.82836902
],
[
0.83906101,
4.70154201,
4.492256
],
[
0.066401,
3.31052801,
2.67295203
],
[
5.04614901,
2.13135499,
6.69052699
],
[
2.75203503,
1.87766,
2.30291102
],
[
2.44697699,
3.26964002,
7.12135601
],
[
5.17080401,
0.70562098,
2.17757698
],
[
5.06216498,
4.83846302,
7.120683
],
[
2.58469399,
0.63790301,
6.709734
],
[
2.64239098,
4.78176798,
2.544712
]
] |
[
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_2616"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2302269331666807352026178
|
2302269331666807352026178936673855276928237267272232886991784804545723843073111311693357037132879389931742663327472035455828988219203913894786736090667184
| 2025-04-16T19:49:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.752173
|
[
[
-7.92489059,
40.75685126,
-24.11602991
],
[
7.92489059,
-40.75685126,
24.11602991
],
[
-7.82625639,
-40.75096734,
24.16718704
],
[
7.82625639,
40.75096734,
-24.16718704
],
[
-7.92489059,
40.75685126,
24.11602991
],
[
7.92489059,
-40.75685126,
-24.11602991
],
[
7.82625639,
40.75096734,
24.16718704
],
[
-7.82625639,
-40.75096734,
-24.16718704
],
[
81.87081659,
-31.41821923,
56.97214204
],
[
-81.87081659,
31.41821923,
-56.97214204
],
[
-81.85030328,
-31.41774357,
56.9336763
],
[
81.85030328,
31.41774357,
-56.9336763
],
[
-81.87081659,
31.41821923,
56.97214204
],
[
81.87081659,
-31.41821923,
-56.97214204
],
[
81.85030328,
31.41774357,
56.9336763
],
[
-81.85030328,
-31.41774357,
-56.9336763
],
[
21.30310621,
-1.33656505,
39.54214152
],
[
-21.30310621,
1.33656505,
-39.54214152
],
[
21.38417274,
1.33489291,
-39.53168908
],
[
-21.38417274,
-1.33489291,
39.53168908
],
[
21.30310621,
-1.33656505,
-39.54214152
],
[
-21.30310621,
1.33656505,
39.54214152
],
[
-21.38417274,
-1.33489291,
-39.53168908
],
[
21.38417274,
1.33489291,
39.53168908
]
] |
[] | null | null | null | null | null | null | 104.574185
| 65.841201
| null |
CO_9832900681089452167879284
|
9832900681089452167879284820016678002475939503401478800526134642647831486192107822576816428987409276105535910425746846085094634031450107162382735137908893
|
12199929988401050936242748128676959907884031086773776367729263364197004640944902625362924432785045830841882079105356237708169510509970239946923875088186528
|
[
[
6.62755098,
0,
0
],
[
0.00002332,
3.79815614,
0
],
[
0,
0,
10.02693069
]
] |
[
[
2.40218237,
2.25078393,
3.71991991
],
[
4.22539209,
1.54737252,
6.3070112
],
[
5.71584428,
1.54737387,
1.29350562
],
[
0.91173018,
2.25078269,
8.73342559
],
[
2.40217081,
0.35170591,
1.2935458
],
[
4.22540364,
3.44645065,
8.73338541
],
[
0.91171862,
0.35170441,
6.30697101
],
[
5.71585583,
3.4464521,
3.71996009
],
[
2.09767001,
1.33739541,
5.11666614
],
[
4.52990445,
2.460761,
4.91026496
],
[
1.21616077,
1.33741071,
0.10323286
],
[
5.41141374,
2.46074575,
9.92369794
],
[
4.52989289,
0.56168293,
0.10320033
],
[
2.09768156,
3.23647353,
9.92373046
],
[
5.41140219,
0.56166762,
5.11669867
],
[
1.21617217,
3.23648883,
4.91023238
],
[
0.24080843,
2.3102539,
2.70852422
],
[
6.38676603,
1.48790256,
7.31840688
],
[
3.5545921,
1.48786704,
2.30497318
],
[
3.07298236,
2.31028942,
7.72195772
],
[
0.24079687,
0.41117578,
2.30494118
],
[
6.38677758,
3.38698068,
7.72198972
],
[
3.0729708,
0.41121129,
7.31843884
],
[
3.55460365,
3.38694516,
2.70849222
]
] |
[
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_4366"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2302262270530576952751383
|
2302262270530576952751383259780850799050367414726585426196980987010354319346281684297216172344739277532178983749541139630059238351502801671305664544819089
| 2025-04-16T17:20:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.716581
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-33.77605263,
-42.51147517
],
[
0,
33.77605263,
42.51147517
],
[
0,
33.74060218,
-42.45656096
],
[
0,
-33.74060218,
42.45656096
]
] |
[] | null | null | null | null | null | null | 54.295923
| 36.175599
| null |
CO_7194570422760647703786816
|
7194570422760647703786816325798438344745790629031629016043845284244202795799302151166227237821766192369130033898730332796265915148918852607927862736069991
|
3407293388052195027021115086699869600938160782078226608678841028183766610433193555191367865092555855093645857636643505526601512195615388286980119285540886
|
[
[
3.08771007,
0,
0
],
[
0,
3.57589763,
0
],
[
0,
-0.00005642,
4.30377303
]
] |
[
[
1.54385508,
1.78792046,
2.15188652
],
[
0,
0,
0
],
[
1.54385508,
0.69687873,
0.83874196
],
[
1.54385508,
2.87896215,
3.46503102
],
[
0,
1.09101893,
2.99062943
],
[
0,
2.48482199,
1.3131436
]
] |
[
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_1758"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8934075734897329022017793
|
8934075734897329022017793994122385811038457488567209868099090331038579358899675799304666768325091605966850155587047157855477988553336329298791762436665252
| 2025-04-16T16:08:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.340247
|
[
[
10.02435651,
0.87609452,
-1.10276863
],
[
-10.02435651,
-0.87609452,
1.10276863
],
[
-12.24662904,
-12.60658316,
14.41840214
],
[
12.24662904,
12.60658316,
-14.41840214
],
[
10.04244909,
0.69192323,
1.07472022
],
[
-10.04244909,
-0.69192323,
-1.07472022
],
[
12.25833402,
12.38594699,
14.46081381
],
[
-12.25833402,
-12.38594699,
-14.46081381
],
[
-13.66062246,
-9.89611387,
-5.0007673
],
[
13.66062246,
9.89611387,
5.0007673
],
[
16.16138394,
-16.50561722,
1.50773038
],
[
-16.16138394,
16.50561722,
-1.50773038
],
[
13.66623345,
9.88942532,
-4.98687262
],
[
-13.66623345,
-9.88942532,
4.98687262
],
[
-16.17542556,
16.52359089,
1.51630088
],
[
16.17542556,
-16.52359089,
-1.51630088
],
[
-9.13808248,
-0.23055718,
-8.74702249
],
[
9.13808248,
0.23055718,
8.74702249
],
[
-0.29640655,
-7.39441496,
-2.61103072
],
[
0.29640655,
7.39441496,
2.61103072
],
[
-9.13986646,
-0.21277943,
8.73326767
],
[
9.13986646,
0.21277943,
-8.73326767
],
[
0.29660955,
7.39834674,
-2.60114483
],
[
-0.29660955,
-7.39834674,
2.60114483
]
] |
[] | null | null | null | null | null | null | 23.17267
| 15.676824
| null |
CO_2399802706810197503294426
|
2399802706810197503294426274830890374306880461804785049642815643977566684938517945083813327274829630799092623389497963458088424222434368038542587401291125
|
4330197774010239436894858118739006530372959283547876013448153151531606844120907095508483096474867505152460899531474356394881852827700891764855800179389398
|
[
[
5.02204942,
0,
0
],
[
0.26710957,
5.33830082,
0
],
[
0,
0,
8.99117477
]
] |
[
[
1.97854018,
3.16347199,
3.33566171
],
[
3.3106186,
2.17482863,
5.65551316
],
[
4.44001389,
2.17483045,
1.1598898
],
[
0.84914495,
3.16347037,
7.83128518
],
[
1.8449855,
0.49432178,
1.15992583
],
[
3.44417327,
4.84397899,
7.83124914
],
[
0.71559026,
0.4943198,
5.65547708
],
[
4.57356857,
4.84398096,
3.33569779
],
[
1.68356409,
1.87970639,
4.58812766
],
[
3.60559469,
3.45859423,
4.40304721
],
[
1.01559858,
1.87972793,
0.09256918
],
[
4.27356024,
3.45857274,
8.89860543
],
[
3.47204001,
0.78944387,
0.09254002
],
[
1.81711877,
4.54885674,
8.89863459
],
[
4.14000556,
0.78942238,
4.58815687
],
[
1.14915316,
4.54887834,
4.403018
],
[
0.34493384,
3.24705705,
2.42874066
],
[
4.94422498,
2.09124356,
6.56243426
],
[
2.79813315,
2.09119383,
2.06687537
],
[
2.49102567,
3.24710679,
6.92429934
],
[
0.21137916,
0.57790669,
2.06684668
],
[
5.07777966,
4.76039392,
6.92432804
],
[
2.357471,
0.57795643,
6.56246291
],
[
2.93168783,
4.76034418,
2.42871191
]
] |
[
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_3685"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8964228572506740112802589
|
8964228572506740112802589908494910832088450227865771600360977635646798139866014488541903160147648150739457402736572328878194193408903292097752350994404087
| 2025-04-16T16:07:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,981.940149
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
5.95862087,
64.25749105
],
[
0,
-5.95862087,
-64.25749105
],
[
0,
-5.95878169,
64.25568612
],
[
0,
5.95878169,
-64.25568612
]
] |
[] | null | null | null | null | null | null | 64.533172
| 43.021521
| null |
CO_9342043327654870362242084
|
9342043327654870362242084925222405098158895563852805231637596845564584382567005810063149751770529422176157020601282504885739050185547923693970119096885363
|
539845352312309272763932809771522114530547273174945570678250141325367972950053739733571413115654932303669567230314249824109625574598619049465720581981147
|
[
[
4.3856908,
0,
0
],
[
0,
3.3086062,
0
],
[
0,
-0.00008747,
5.80075531
]
] |
[
[
2.19284534,
1.65425919,
2.90037771
],
[
0,
0,
0
],
[
2.19284534,
0.6447815,
1.1304818
],
[
2.19284534,
2.66373688,
4.67027363
],
[
0,
1.00944291,
4.03086071
],
[
0,
2.29907547,
1.76989472
]
] |
[
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_1593"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8956842677630808835448470
|
89568426776308088354484706838098779164421111532750527712726888484872425451498160118656996981199610436292225485438400292143642276990617208099414069419934
| 2025-04-16T17:50:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,953.210965
|
[
[
49.72303398,
-45.75395264,
23.14399485
],
[
-49.72303398,
45.75395264,
-23.14399485
],
[
-89.38547023,
-7.04226861,
39.15207501
],
[
89.38547023,
7.04226861,
-39.15207501
],
[
49.71388959,
-45.6316078,
-23.15085103
],
[
-49.71388959,
45.6316078,
23.15085103
],
[
89.36620947,
7.12183797,
39.16204471
],
[
-89.36620947,
-7.12183797,
-39.16204471
],
[
-11.27408322,
7.10223407,
-21.19587349
],
[
11.27408322,
-7.10223407,
21.19587349
],
[
23.33801693,
-21.78813393,
2.33949592
],
[
-23.33801693,
21.78813393,
-2.33949592
],
[
11.25391959,
-7.1221528,
-21.19338991
],
[
-11.25391959,
7.1221528,
21.19338991
],
[
-23.32516472,
21.77953541,
2.33476658
],
[
23.32516472,
-21.77953541,
-2.33476658
],
[
-8.85410827,
-16.79591618,
-25.24590244
],
[
8.85410827,
16.79591618,
25.24590244
],
[
31.30095366,
-28.95926097,
-37.82271635
],
[
-31.30095366,
28.95926097,
37.82271635
],
[
-8.85044915,
-16.78822026,
25.24459412
],
[
8.85044915,
16.78822026,
-25.24459412
],
[
-31.30250689,
28.94728306,
-37.81869342
],
[
31.30250689,
-28.94728306,
37.81869342
]
] |
[] | null | null | null | null | null | null | 97.837829
| 52.472918
| null |
CO_8124943861759023574302858
|
8124943861759023574302858883742649690263937556949291923665442653463424726034477330138726762645459446030594988649020039496633599877303060630260496822310802
|
2989574024709646340295953467593717127547735772260908445509464851784914378562190567249042396482940053201816877413027438615885973971921339425943577186865933
|
[
[
5.03347333,
0,
0
],
[
1.31870587,
5.19229615,
0
],
[
0,
0,
9.08113026
]
] |
[
[
2.60585592,
3.07695004,
3.36903473
],
[
3.74632343,
2.11534645,
5.71209604
],
[
4.87828817,
2.11534824,
1.1714944
],
[
1.4738912,
3.07694845,
7.90963647
],
[
1.94650309,
0.48080201,
1.17153081
],
[
4.40567628,
4.71149469,
7.90960006
],
[
0.81453827,
0.48080001,
5.71205963
],
[
5.53764109,
4.71149663,
3.36907114
],
[
2.05746485,
1.82829586,
4.63403148
],
[
4.29471445,
3.36400064,
4.4470993
],
[
1.38798412,
1.82831681,
0.09349535
],
[
4.9641953,
3.36397978,
8.98763517
],
[
3.6353616,
0.76785245,
0.09346589
],
[
2.71681775,
4.42444404,
8.98766463
],
[
4.30484244,
0.76783154,
4.63406094
],
[
2.04733686,
4.42446501,
4.44706983
],
[
0.98498939,
3.15824897,
2.45303998
],
[
5.36718991,
2.03404753,
6.62809079
],
[
3.21620638,
2.03399911,
2.08755431
],
[
3.13597298,
3.15829744,
6.99357631
],
[
0.32563654,
0.56210078,
2.0875253
],
[
6.02654281,
4.63019576,
6.99360532
],
[
2.47662013,
0.5621492,
6.62811975
],
[
3.87555922,
4.6301473,
2.45301098
]
] |
[
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_3403"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8962165870633587724294538
|
8962165870633587724294538352423764461698460682584147363355518210996464201014784637523273118431912506908571948419031379129620993140253328898412416960562046
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.386116
|
[
[
31.52850942,
16.92065372,
8.35751571
],
[
-11.39064891,
-12.56277229,
5.58836806
],
[
-20.9656453,
2.10197753,
7.60379406
],
[
1.89827255,
-10.87800681,
-54.8147254
],
[
-44.30085673,
-27.28072227,
16.14729334
],
[
-18.39371707,
29.26320236,
-32.72637913
],
[
27.37417923,
19.13254375,
11.74429951
],
[
18.58269497,
-24.85527619,
2.45219296
],
[
5.75574122,
-56.18144474,
20.91024128
],
[
15.12540919,
24.00713212,
-1.31937507
],
[
-18.38460098,
-3.74766147,
0.06482813
],
[
-0.72727545,
-6.70881647,
43.65539613
],
[
-2.67105904,
-4.73152043,
-2.02776745
],
[
-7.80941636,
46.97962585,
20.87110369
],
[
0.26700792,
-0.98552402,
-24.86761764
],
[
11.19126047,
11.10833296,
-10.2664856
],
[
13.88708677,
1.00216841,
-8.71935204
],
[
-19.24991408,
8.22960179,
10.31348701
],
[
46.32205454,
0.35491675,
-15.26467108
],
[
-13.9991468,
-3.51526426,
5.9458805
],
[
25.26707317,
-6.03860983,
-19.20023316
],
[
-43.91318999,
-3.95540353,
-20.01170254
],
[
-19.90988488,
9.99427922,
-0.25051754
],
[
24.51604518,
-7.65341212,
35.81444041
]
] |
[] | null | null | null | null | null | null | 60.222267
| 33.575549
| null |
CO_9578912556685409047954773
|
9578912556685409047954773449928178981634391374529370534999619043973488695566490954411228139452498033652804824544629497725383903116923244105821372108880397
|
3140907452651380617096603909039326273654531196706672706798679815713313550042642620719627321485044549576012913884310686380864025864443309268492826497873507
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74415802,
6.669993,
1.24370799
],
[
3.81625001,
2.947271,
1.22035502
],
[
0.052317,
6.63012802,
1.19024098
],
[
0.00450298,
2.84241998,
1.257016
],
[
5.78053622,
2.80282821,
3.64210079
],
[
5.74088523,
-1.05356476,
3.6371098
],
[
1.84215724,
2.88234222,
3.60725383
],
[
1.86422425,
-0.9090818,
3.6910118
],
[
3.77624198,
4.85686802,
0.67090801
],
[
3.64498301,
0.960228,
0.84227201
],
[
0.08279798,
4.73160801,
0.764512
],
[
0.041687,
0.93679698,
0.681886
],
[
5.84887724,
4.69027122,
4.0535588
],
[
5.68592822,
0.84202822,
3.94713882
],
[
1.76751123,
4.78137422,
4.11027983
],
[
1.86349022,
0.95577624,
4.1170098
],
[
3.69457221,
2.86432723,
3.1847748
],
[
3.82292124,
-1.1282558,
3.22686583
],
[
-0.05526579,
2.69010123,
3.24704679
],
[
0.05754522,
-0.90029979,
3.15068679
],
[
5.67753298,
6.68355502,
1.65738802
],
[
5.75746398,
3.00219701,
1.69719802
],
[
1.92402202,
6.55423601,
1.66764199
],
[
1.82709802,
2.99440599,
1.46407898
]
] |
[
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_5015"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8911131426255165378316091
|
8911131426255165378316091647869491645894165129083835135812847581295187693565762385040200604483789311723162276885296219632966986394372194102255671810738911
| 2025-04-16T17:11:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.454583
|
[
[
-0.20230577,
-0.29905803,
415.87676862
],
[
0.20230577,
0.29905803,
-415.87676862
],
[
0.16296545,
0.31039919,
-200.58412138
],
[
-0.16296545,
-0.31039919,
200.58412138
],
[
-0.04978595,
-0.00121036,
-21.30677921
],
[
0.04978595,
0.00121036,
21.30677921
]
] |
[] | null | null | null | null | null | null | 415.876925
| 212.589397
| null |
CO_1701687195958895261769884
|
1701687195958895261769884815483562002691142260822337370229907567046514721137114212575763037130513575954214384132236354583978155562349567758093444404181009
|
12866523852602721941264444467862139009742173876764247759270304913562594452743503230399520646454128322547149508856466317030484152919981661862771340018678866
|
[
[
4.44968361,
0,
0
],
[
-0.00000722,
2.9664554,
0
],
[
-2.22486803,
-1.48327297,
4.92950167
]
] |
[
[
-0.00019124,
2.22494931,
1.23237516
],
[
2.22499965,
-0.74176719,
3.69712584
],
[
0.00004683,
0.74160579,
0.80297542
],
[
2.22476149,
0.74157628,
4.12652563
],
[
-0.00001907,
-0.74160853,
3.26772615
],
[
2.22482733,
2.22479055,
1.66177495
]
] |
[
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_6961"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8911755328327579234435564
|
8911755328327579234435564558768412211568592692071315209087060352236040846440789235964869369714578815253642838947163584070065877270195370382236535323926958
| 2025-04-16T18:54:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.578729
|
[
[
0.01965261,
-0.01965261,
0
],
[
-0.01965261,
0.01965261,
0
],
[
-0.01679813,
-0.03335164,
-37.99475598
],
[
0.01679813,
0.03335164,
37.99475598
],
[
-0.03335164,
-0.01679813,
-37.99475598
],
[
0.03335164,
0.01679813,
37.99475598
]
] |
[] | null | null | null | null | null | null | 37.994774
| 25.339114
| null |
CO_4850853986960251002353214
|
4850853986960251002353214937863967239932669804165777609328230342701861382113431764004522672806688570942028528094088841570530304186367901598938866576942639
|
10325673755767778672106502323703868447960669427558719897370326177845431929159448881665579163361588267738232893829379314521797867459657948651632893019589342
|
[
[
4.19180697,
0,
0
],
[
1.22986123,
4.00732916,
0
],
[
-2.71087193,
-2.00369254,
5.41226904
]
] |
[
[
0.92226765,
3.0056505,
1.35306694
],
[
1.78852836,
-1.00201407,
4.05920129
],
[
0.30750915,
1.00182673,
0.88161425
],
[
2.40328667,
1.0018096,
4.53065398
],
[
-0.30747687,
-1.00180287,
3.5877486
],
[
3.01827267,
3.00543909,
1.82451969
]
] |
[
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_6508"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8914236132552849391395283
|
8914236132552849391395283012872824041481452540399453638844548929245877517304872740920037106642665540776317502788462042668912439714748281980576916114347993
| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.735491
|
[
[
50.22436295,
-17.75612763,
-24.81516634
],
[
2.38782661,
23.29902655,
-12.69028729
],
[
-44.38355322,
18.75969524,
21.76447227
],
[
5.19324323,
-16.50783522,
22.32979671
],
[
8.8715992,
-6.11946656,
-9.76160935
],
[
22.76184114,
3.92710342,
-0.86491445
],
[
-9.63181349,
-14.1185743,
23.65225728
],
[
-21.39768265,
12.69226746,
33.81539295
],
[
7.1855254,
-0.00081144,
-5.0877806
],
[
3.14643189,
-50.26475281,
-19.00863861
],
[
8.53336848,
12.91065081,
-0.15710249
],
[
2.53209811,
7.65450357,
-4.14332509
],
[
5.09920557,
27.07493208,
1.27618679
],
[
6.80277712,
0.87006366,
-32.06516993
],
[
5.23921632,
19.6429469,
1.37233714
],
[
4.36838992,
15.79090718,
5.93050961
],
[
8.18330026,
-12.1546834,
-15.96123984
],
[
17.43834707,
-11.17784852,
-7.30744356
],
[
-7.47411004,
-4.30191768,
8.0524758
],
[
3.94278208,
-10.36965349,
0.93014123
],
[
-16.46667583,
7.69321421,
4.58300232
],
[
-9.51394628,
2.74612981,
18.10370519
],
[
-21.26885225,
-8.15711283,
-16.45104588
],
[
-31.77368864,
-2.13267741,
6.50346003
]
] |
[] | null | null | null | null | null | null | 58.766991
| 26.134901
| null |
CO_9446434221596493462016037
|
9446434221596493462016037735852956331662334503645342664947052302979598537656172065324711203085185652713186731771071226966852264064532516759443864926353934
|
10413633763612588808687106876853116361744055113991306868465304741048541725763999411720300284685596839958119433642135693637760334467714311933654003685266362
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.712074,
6.72072898,
1.27852002
],
[
3.82243402,
2.88945098,
1.21048301
],
[
0.07668498,
6.552638,
1.15727397
],
[
0.00071301,
2.79649999,
1.16057398
],
[
5.71014723,
2.78010523,
3.61313283
],
[
5.6625852,
-1.04140278,
3.59834979
],
[
1.92755824,
2.9609242,
3.5908668
],
[
1.87278221,
-0.89704275,
3.64269082
],
[
3.71677198,
4.82607202,
0.81422699
],
[
3.78077603,
1.060189,
0.93401002
],
[
0.06053301,
4.66832201,
0.78991299
],
[
0.03880901,
0.83235401,
0.76272402
],
[
5.74118522,
4.63315124,
4.04074081
],
[
5.5840762,
0.89093324,
4.1251468
],
[
1.77340722,
4.79758022,
4.11040683
],
[
1.90899222,
0.96100324,
4.07023482
],
[
3.81922324,
3.01691221,
3.31440582
],
[
3.76366524,
-0.89968377,
3.27843081
],
[
0.02796622,
2.82063222,
3.16145581
],
[
-0.01964475,
-0.8502828,
3.21525081
],
[
5.743354,
6.51515997,
1.63613499
],
[
5.74730802,
2.79298901,
1.58257198
],
[
1.92074001,
6.71756302,
1.72363302
],
[
1.98991199,
2.883216,
1.63274799
]
] |
[
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_4914"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8910315468719417216039316
|
8910315468719417216039316659671094137489968928058012028784475436605984432766285760982724883535577840438315551937980892037718418465531818675354681623403740
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,892.121487
|
[
[
-1.90230936,
7.51743846,
50.2032412
],
[
1.90230936,
-7.51743846,
-50.2032412
],
[
-1.8813623,
-7.52506445,
-50.16842722
],
[
1.8813623,
7.52506445,
50.16842722
],
[
-1.88954803,
7.46026434,
-50.14282076
],
[
1.88954803,
-7.46026434,
50.14282076
],
[
1.88612675,
7.45868309,
-50.19173922
],
[
-1.88612675,
-7.45868309,
50.19173922
],
[
84.623131,
4.78067671,
-23.58451862
],
[
-84.623131,
-4.78067671,
23.58451862
],
[
-84.54610836,
4.78896747,
-23.64567376
],
[
84.54610836,
-4.78896747,
23.64567376
],
[
-84.58729578,
-4.77193832,
-23.65766527
],
[
84.58729578,
4.77193832,
23.65766527
],
[
84.65276747,
-4.77471578,
-23.62859562
],
[
-84.65276747,
4.77471578,
23.62859562
],
[
-22.74931764,
10.1834321,
60.0907775
],
[
22.74931764,
-10.1834321,
-60.0907775
],
[
-22.78338983,
-10.18420163,
-60.13776476
],
[
22.78338983,
10.18420163,
60.13776476
],
[
-22.74403564,
10.21608413,
-60.1321886
],
[
22.74403564,
-10.21608413,
60.1321886
],
[
22.77300025,
10.21535649,
-60.07086584
],
[
-22.77300025,
-10.21535649,
60.07086584
]
] |
[] | null | null | null | null | null | null | 88.018177
| 67.938544
| null |
CO_6618416329206045005588848
|
6618416329206045005588848203767879614533853069708062760993711759685165165204119863521762510508720098223818371204851870679002536521580984089096227414775972
|
9466505326682106153734530314200023856994585356997157071570827675531146094700627108866208272795232229566741760002897713523348530667734759122686783138756687
|
[
[
8.46235535,
0,
0
],
[
0.00002631,
3.00216838,
0
],
[
0,
0,
13.46289361
]
] |
[
[
3.06721219,
1.7790821,
4.99463762
],
[
5.39516912,
1.22308599,
8.46825639
],
[
7.29824551,
1.22308696,
1.7367556
],
[
1.16413585,
1.77908125,
11.72613853
],
[
3.06719938,
0.27799797,
1.73680959
],
[
5.39518198,
2.72417024,
11.72608454
],
[
1.16412299,
0.27799694,
8.4682024
],
[
7.29825838,
2.72417126,
4.99469161
],
[
2.67839803,
1.05711443,
6.87001172
],
[
5.78398334,
1.94505372,
6.59288229
],
[
1.55284739,
1.05712662,
0.13860806
],
[
6.90953403,
1.94504153,
13.32428555
],
[
5.78397047,
0.44396947,
0.13856434
],
[
2.67841089,
2.55819862,
13.32432927
],
[
6.90952117,
0.44395734,
6.87005538
],
[
1.55286008,
2.55821081,
6.59283863
],
[
0.30747274,
1.82608899,
3.6366635
],
[
8.15490863,
1.1760791,
9.82623045
],
[
4.5386616,
1.17605128,
3.09482628
],
[
3.92371977,
1.82611687,
10.3680675
],
[
0.30745987,
0.3250048,
3.09478331
],
[
8.1549215,
2.67716335,
10.36811047
],
[
3.92370696,
0.32503263,
9.82627337
],
[
4.53867441,
2.67713547,
3.63662053
]
] |
[
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_4214"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8908365889192529211254538
|
8908365889192529211254538621212321043219191349373809732610252601193722244794789321841922974879651220209213233533954625166063882264731437049069145474021737
| 2025-04-16T16:44:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.996239
|
[
[
-64.8093336,
38.3255844,
26.29661841
],
[
1.9209546,
-34.74928418,
-12.08691671
],
[
89.7928108,
21.71894028,
-9.56318638
],
[
-26.0695315,
-44.47379189,
-4.28353829
],
[
10.92705125,
-5.31941508,
-10.34361301
],
[
-22.33810135,
10.3289907,
4.95030269
],
[
-10.95914327,
-0.27802717,
-21.86207108
],
[
12.34732015,
-24.76000015,
-51.96256642
],
[
5.99675083,
0.45456566,
51.65283173
],
[
8.66692849,
11.12844054,
50.19875649
],
[
-9.74759576,
37.05805218,
32.52853684
],
[
8.80213969,
22.87134084,
8.20389029
],
[
-11.23752718,
-28.86512508,
-10.01479252
],
[
-2.43007745,
9.4804058,
26.43971438
],
[
-0.28219704,
-63.99608732,
-30.01132717
],
[
-2.20560012,
24.04857125,
-48.46938229
],
[
-44.11763676,
20.48062466,
73.97036399
],
[
39.26626922,
-18.75272695,
0.53652064
],
[
60.23541962,
31.23073849,
-31.61932171
],
[
14.10437159,
-7.52935323,
-8.09312444
],
[
-45.12718625,
-18.83801206,
-6.00062682
],
[
36.60566942,
25.4644398,
-52.5661468
],
[
-22.34921856,
-24.73887133,
12.57696792
],
[
-26.99254335,
19.71000664,
9.52211786
]
] |
[] | null | null | null | null | null | null | 92.875808
| 48.534663
| null |
CO_1111128341173251870826643
|
11111283411732518708266435748570635452796698361304335129869265727211753807793283186190478898536773768433470956509044641928757604293121373420247697414694211
|
8227015627650957601415728436186339344906248260123712421534260175563197195437894459049781918934145495059440627785232471194240492172469385966658244371358048
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.94037001,
6.74949998,
1.11599799
],
[
3.86932098,
2.98739597,
1.21980098
],
[
-0.10076598,
6.56942202,
1.22225699
],
[
0.07440603,
2.78584601,
1.281417
],
[
5.64766521,
2.69792321,
3.69623181
],
[
5.72305323,
-1.03503678,
3.70099584
],
[
1.94362221,
2.92319323,
3.63447884
],
[
1.87821723,
-0.76128275,
3.62965279
],
[
3.83441798,
4.85359998,
0.637229
],
[
3.79521701,
0.98571402,
0.62744599
],
[
-0.04984299,
4.56137899,
0.779091
],
[
-0.18558601,
0.861435,
0.764502
],
[
5.63907624,
4.69722921,
4.09878779
],
[
5.67226624,
0.83048623,
4.03686183
],
[
2.01672323,
4.90447323,
4.01353183
],
[
1.88345322,
1.02117922,
4.20384583
],
[
3.78370724,
2.58654722,
3.0546888
],
[
3.68744324,
-0.7343208,
3.09213179
],
[
-0.11748375,
2.59922822,
3.33455181
],
[
-0.06230877,
-0.9660408,
3.26115381
],
[
5.74574901,
6.74127101,
1.67154298
],
[
5.61680502,
2.68728998,
1.78577398
],
[
1.85355101,
6.85621201,
1.49124202
],
[
1.91270699,
2.716513,
1.59485398
]
] |
[
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_4718"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8905111212776133061017054
|
8905111212776133061017054010021457074896497242137723175469846802839873748986790029696701447157005216188979160450159910089171354109877289963916742154191622
| 2025-04-16T18:44:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -79,406.497845
|
[
[
-0.41875139,
2.69744238,
2.59593956
],
[
2.06063636,
-0.83559282,
-1.89683824
],
[
3.14919547,
-4.83554901,
-5.21280495
],
[
4.11068014,
7.20257551,
-6.30225959
],
[
4.62714218,
-1.9159311,
1.98963042
],
[
-2.5330916,
1.87179832,
0.28724829
],
[
1.14429892,
-5.77097224,
-1.89824452
],
[
1.68092432,
1.15237254,
3.52138628
],
[
-1.88576293,
-2.59191663,
0.72591814
],
[
2.50784868,
3.82442534,
1.93203671
],
[
-7.99744268,
-4.78041793,
2.86770511
],
[
-6.19359255,
1.09192435,
0.90874628
],
[
-1.57546877,
0.12225395,
2.87871729
],
[
-1.12195266,
-0.40880264,
0.71195353
],
[
-1.49114885,
5.33570272,
-4.9609652
],
[
3.90258134,
3.90475008,
0.89411009
],
[
-4.4947577,
-1.26227089,
-0.45257161
],
[
-1.75881447,
-1.02792181,
-3.42081381
],
[
13.58353696,
-17.7215376,
18.70793619
],
[
0.28358917,
-0.95999457,
-1.58242319
],
[
-3.26052106,
0.0442449,
3.20813942
],
[
0.81472958,
-0.41083859,
1.13896059
],
[
-0.3373001,
-0.76216616,
-1.33222021
],
[
-5.00703598,
-1.27257666,
2.56465191
],
[
-1.94999622,
5.8106625,
3.30610911
],
[
-2.76693673,
-0.73436973,
-1.08572559
],
[
1.19048154,
0.35202037,
-3.85509012
],
[
1.88744214,
-1.20910583,
-0.7248969
],
[
0.27813901,
1.59141328,
-3.77523395
],
[
5.37127181,
-0.39614635,
-1.20927372
],
[
0.7583114,
-1.05644587,
-1.96242176
],
[
-16.42889554,
3.32221472,
-13.09573885
],
[
-1.56724794,
1.41333572,
-3.64064562
],
[
-2.14455029,
-1.62272189,
0.17973583
],
[
-0.3295971,
0.69925534,
-0.96706082
],
[
-1.53883599,
-2.08410182,
0.74801978
],
[
-1.04884083,
-1.71510835,
0.11595724
],
[
0.02671886,
-0.08203199,
-1.03018171
],
[
-0.59444334,
0.46056849,
-1.07528703
],
[
-2.56891267,
-2.98601995,
5.2071379
],
[
-1.61511685,
2.84998315,
-1.28158798
],
[
0.49787285,
1.20891698,
2.51651714
],
[
-10.44341566,
14.17064084,
-11.06429106
],
[
0.16442072,
0.59114804,
0.51154358
],
[
0.76775647,
-2.79203977,
0.63033434
],
[
-1.16626041,
0.73598609,
0.04992582
],
[
-0.53392495,
2.21959303,
-0.23963136
],
[
4.12337833,
-1.15018964,
-0.12617892
],
[
0.06489807,
-0.1691574,
-2.82967992
],
[
0.89958121,
-1.92002397,
-1.39812564
],
[
1.94819129,
-0.54142495,
-2.42752394
],
[
0.43363248,
1.83806191,
1.16588952
],
[
4.35371156,
-0.51602149,
-1.78784929
],
[
-0.32194308,
-0.09219054,
1.33244416
],
[
0.10848499,
4.64065916,
0.56449884
],
[
-0.39318684,
-5.50784032,
-5.49818545
],
[
0.08925226,
0.0880487,
0.52796402
],
[
2.95495625,
-0.68974714,
1.88714119
],
[
4.78140434,
-0.26163476,
3.3226765
],
[
2.13516807,
2.2105466,
0.41430859
],
[
0.68091078,
0.39760842,
0.0009094
],
[
8.45589113,
-3.20416547,
7.68465079
],
[
-1.69713496,
-0.56680065,
2.81548429
],
[
-6.13047874,
-1.45349482,
2.86804771
],
[
2.50759698,
-0.31091702,
0.47050337
],
[
3.98911191,
-3.42959438,
0.12474461
],
[
-0.17962372,
1.08285697,
1.98438325
],
[
-2.91614056,
-1.54283089,
-1.95954633
],
[
-0.91712113,
0.15970526,
0.5634844
],
[
-1.74435325,
-2.26215844,
-1.53793339
],
[
0.78295947,
-1.48315904,
-0.77378705
],
[
2.18428245,
1.03083941,
-1.48934392
],
[
-2.24962107,
0.62509425,
2.78341322
],
[
2.13837956,
-0.93941133,
-1.4501783
],
[
0.45873553,
4.98406005,
0.73403394
],
[
-1.36101013,
-5.38706966,
-2.02600443
],
[
1.0130546,
2.949702,
1.20669925
],
[
-1.07211772,
2.78824079,
3.11738999
],
[
-0.41819873,
0.6704793,
-1.21645889
],
[
3.52594065,
3.04329202,
1.04593738
],
[
5.58190345,
2.09611456,
-1.0998932
],
[
0.48388021,
0.77683065,
-0.08795074
],
[
1.31570208,
2.18292514,
-2.29362814
],
[
-0.52895751,
0.22319704,
-0.49692835
],
[
1.21110668,
-4.25104735,
2.85550326
],
[
-0.46893599,
2.79902194,
-0.69922731
],
[
0.74673241,
-0.19043317,
-0.87741672
],
[
-0.65405206,
0.40790711,
1.65750076
],
[
-0.4606523,
0.47788446,
-0.82624571
],
[
2.29675554,
-1.26669954,
1.54643395
],
[
-0.63351073,
0.54933802,
-0.29601471
],
[
-0.661699,
-1.59575813,
3.5906847
],
[
-2.12959899,
-0.49227574,
-1.25517661
],
[
-1.5545356,
-1.47789799,
0.76199827
],
[
1.19232865,
1.24087621,
1.29439121
]
] |
[] | null | null | null | null | null | null | 29.12992
| 4.282429
| null |
CO_1533785576647229909262631
|
1533785576647229909262631601870370371935010676135175047158720273236947675735522775548378863622789917621265518680760340930684259739326370148624980939581570
|
11693191771775805514077205378274586060131262817021618112710992502277346855232947345944345079747872233783158128531232469340760340711619840698237879595685107
|
[
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] |
[
[
7.01455281,
8.82354283,
3.46932778
],
[
7.14867239,
3.23023816,
3.42126885
],
[
1.84033358,
8.81868655,
3.46184285
],
[
1.76370272,
3.1373831,
3.50729197
],
[
8.47997053,
7.7285433,
5.7948395
],
[
8.50371773,
2.21986828,
5.83074547
],
[
3.283186,
7.71983856,
5.81253856
],
[
3.32835839,
2.19596022,
5.82833213
],
[
9.53543496,
7.77832636,
1.20346612
],
[
9.66224247,
2.17099304,
1.15160741
],
[
4.47180441,
7.6940465,
1.21664757
],
[
4.49061508,
2.23478354,
1.21318586
],
[
5.9003325,
8.8150118,
8.10233229
],
[
5.92430913,
3.29625483,
8.09191668
],
[
0.67415593,
8.89514259,
7.95103975
],
[
0.73047864,
3.29765457,
8.07394403
],
[
7.03348984,
6.0272863,
1.19208537
],
[
7.02869988,
0.54128084,
1.23420503
],
[
1.73294133,
6.30886782,
0.93662445
],
[
1.88222566,
0.5175402,
1.16409484
],
[
8.41910884,
10.47501395,
8.10120807
],
[
8.50849476,
4.95349434,
8.0895501
],
[
3.33094095,
10.46209959,
8.09878354
],
[
3.3163547,
4.95268235,
8.08092002
],
[
5.90047759,
6.13709408,
5.96470262
],
[
5.90384785,
0.55131268,
5.82974214
],
[
0.7339721,
6.02501028,
5.81053759
],
[
0.69772535,
0.52041239,
5.85707944
],
[
9.63361543,
10.48500191,
3.44804324
],
[
9.65739766,
5.00075244,
3.38743391
],
[
4.42753677,
10.46936035,
3.45884029
],
[
4.75298555,
4.91576087,
3.65175102
],
[
6.82552723,
7.4445305,
4.74866791
],
[
6.83347557,
1.93188757,
4.72548028
],
[
1.63795295,
7.45404967,
4.74598538
],
[
1.60264005,
1.87831955,
4.72660256
],
[
8.72080183,
9.08667335,
4.54145096
],
[
8.75365414,
3.56472594,
4.53947324
],
[
3.52936256,
9.08381889,
4.54449664
],
[
3.46448049,
3.64277866,
4.35771782
],
[
6.10920031,
7.40933201,
0.12067519
],
[
6.12229765,
1.91452774,
0.08186053
],
[
0.89541269,
7.47425566,
-0.02986064
],
[
0.95109702,
1.91449299,
0.08306159
],
[
9.37984495,
9.1206469,
9.1590911
],
[
9.41733911,
3.56585754,
9.16487087
],
[
4.20497906,
9.05633194,
9.18926019
],
[
4.22902825,
3.57618977,
9.18142777
],
[
8.70377431,
6.32963289,
0.10879253
],
[
8.69157389,
0.82704527,
0.09346213
],
[
3.53061165,
6.324291,
0.0847646
],
[
3.53581023,
0.80957321,
0.1136973
],
[
6.7843089,
10.18787744,
9.19476584
],
[
6.82905922,
4.66481947,
9.17213064
],
[
1.62181912,
10.19241077,
9.16790902
],
[
1.66124044,
4.68781389,
9.21501212
],
[
9.41407574,
6.31125201,
4.72044349
],
[
9.3953043,
0.81437739,
4.72906423
],
[
4.23085567,
6.3315104,
4.7466966
],
[
4.20410935,
0.83434161,
4.70521767
],
[
6.11097835,
10.19677728,
4.54681234
],
[
6.21725003,
4.69959995,
4.60763958
],
[
0.94800421,
10.18320767,
4.53623979
],
[
1.05174412,
4.74900799,
4.42502877
],
[
5.34450189,
8.84075536,
2.51497121
],
[
5.41940845,
3.3574377,
2.51873803
],
[
0.19109804,
8.86177618,
2.47020253
],
[
0.17222349,
3.37271056,
2.47756885
],
[
10.17438524,
7.6688743,
6.73495535
],
[
10.18169094,
2.14357899,
6.77135797
],
[
4.97638808,
7.65904562,
6.79407914
],
[
4.96204743,
2.16862031,
6.74559049
],
[
7.93088368,
7.67098398,
2.13219201
],
[
7.96406085,
2.12245938,
2.14286008
],
[
2.74494555,
7.5112713,
2.15445429
],
[
2.78837032,
2.28313425,
2.11940801
],
[
7.54695908,
8.8437558,
7.13403352
],
[
7.58711603,
3.34261944,
7.12314087
],
[
2.38051898,
8.88759255,
7.12264205
],
[
2.39234684,
3.34950172,
7.10129555
],
[
5.32332162,
6.04115143,
2.15164606
],
[
5.35975066,
0.59004479,
2.14334887
],
[
0.19586953,
6.14410469,
2.08901145
],
[
0.21094549,
0.61563454,
2.15310601
],
[
10.11797082,
10.42991793,
7.10924432
],
[
10.18125473,
4.8830022,
7.11455503
],
[
4.98268139,
10.41811995,
7.14453112
],
[
5.00252568,
4.89446091,
7.13259227
],
[
7.58564781,
6.10506566,
6.79832895
],
[
7.54998832,
0.60353344,
6.76977094
],
[
2.39594897,
6.10346562,
6.77511596
],
[
2.41328173,
0.62910263,
6.73493253
],
[
7.95618421,
10.40848574,
2.50996548
],
[
7.97617612,
4.9118805,
2.4951098
],
[
2.76987857,
10.38812374,
2.48116056
]
] |
[
true,
true,
true
] |
O63Ti32
|
O63Ti32
|
A63B32
|
[
"O",
"Ti"
] |
[
0.6631578947368421,
0.3368421052631579
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 95
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7525"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8905959860304640047692838
|
8905959860304640047692838369037490522642151618753409774427381306931085136215527413778487695934146354547771116682604128420126677354056701975103679222564376
| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.797541
|
[
[
26.38910991,
74.6713263,
58.47018245
],
[
-9.13650831,
-65.48713821,
13.56561935
],
[
-31.75370024,
16.25173445,
23.46371312
],
[
-11.56392721,
-25.52151569,
-7.51519243
],
[
-34.7087403,
-5.19645471,
-26.14663796
],
[
-28.42805743,
24.08238466,
-33.4292095
],
[
27.46220698,
-17.87762565,
-27.24160563
],
[
28.44875958,
17.40555545,
31.27637552
],
[
-2.71950864,
-35.73058254,
-4.63238935
],
[
-6.3857678,
-6.47327091,
24.54337276
],
[
15.26735766,
-39.01678,
-6.20048411
],
[
27.11890405,
26.69045588,
8.9970992
],
[
-8.42258167,
-16.30328343,
-6.62672163
],
[
3.59088062,
-23.12949145,
33.76506141
],
[
-8.15055734,
-34.5048394,
-9.00959467
],
[
-2.17460662,
7.39288977,
-11.43620213
],
[
1.02425589,
24.53571193,
-9.15749019
],
[
12.20272701,
7.59999508,
24.42482009
],
[
2.34902508,
21.89590544,
-34.8075775
],
[
32.74736809,
26.76670164,
-10.29318351
],
[
3.35431381,
-6.48759961,
-14.27592877
],
[
40.08462989,
-4.81560933,
22.51619307
],
[
-34.12700958,
19.16406896,
-22.45941787
],
[
-42.46855955,
14.08746162,
-17.79078024
]
] |
[] | null | null | null | null | null | null | 98.442645
| 40.389031
| null |
CO_1655734223242077073881809
|
1655734223242077073881809353140336940828928302770240516524344097147375176487668118530662983042020916941443215267039203916316940788553105604147725912530029
|
7801649038478023436293772913374260468020391143512163749517135492601743375749023879334446105387462654695291654718793228982066890665507358126205047250615603
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74791999,
6.64270799,
1.07383399
],
[
3.87105599,
2.99634002,
1.12836999
],
[
-0.03250101,
6.67905501,
1.20437101
],
[
0.01325002,
2.929156,
1.28494
],
[
5.72160222,
2.80350524,
3.75152983
],
[
5.7186002,
-1.02248475,
3.69981482
],
[
1.93568524,
2.87289123,
3.64654381
],
[
1.8648882,
-0.99114978,
3.5495498
],
[
3.81128299,
4.84314502,
0.77571199
],
[
3.83981803,
0.964588,
0.61919099
],
[
-0.14424001,
4.79273099,
0.863245
],
[
-0.29269101,
0.94061097,
0.80396201
],
[
5.75032523,
4.74665924,
4.14493581
],
[
5.84372723,
0.9779222,
4.06646279
],
[
2.04126124,
4.7813522,
3.9778338
],
[
1.84264524,
0.97652221,
4.0914598
],
[
3.8620422,
2.61853123,
3.33444079
],
[
3.73711022,
-0.98955077,
3.06688782
],
[
0.0121062,
2.75374723,
3.31067279
],
[
-0.08443875,
-1.24828177,
3.2643928
],
[
5.67624501,
6.69885999,
1.72079901
],
[
5.64468203,
3.00473701,
1.58318001
],
[
1.890565,
6.549913,
1.58864397
],
[
2.00051602,
2.81147502,
1.71974002
]
] |
[
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_5299"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8955936606433263473350044
|
8955936606433263473350044037048128388567434918853965823829422301985748952083093271319226271023232702754447087752636880651065542853072288872868627855382851
| 2025-04-16T18:57:04
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.043167
|
[
[
-27.38164413,
11.76833887,
25.55710627
],
[
48.41723875,
20.22360033,
-65.23583698
],
[
8.4272272,
31.12258221,
-33.3166526
],
[
-82.9684009,
5.81881313,
50.51676072
],
[
-1.42205316,
26.86850542,
-31.60504934
],
[
16.83466166,
-21.41168237,
70.00807598
],
[
-61.36678905,
-16.64756596,
-61.79741331
],
[
-17.52446512,
-1.99936938,
69.4247991
],
[
-7.96355933,
-6.94049993,
-3.0624687
],
[
27.41221122,
28.50944587,
6.3039388
],
[
10.0581838,
2.64523571,
5.2516277
],
[
-0.20509031,
-7.17307891,
-10.06239558
],
[
26.70199269,
-1.87978813,
3.86401056
],
[
-25.03368955,
11.40771997,
-5.44896631
],
[
45.5730625,
-9.37484522,
27.78567525
],
[
19.50719011,
-27.67269847,
2.78397976
],
[
3.16711989,
-7.11808089,
7.11367999
],
[
19.56262215,
-42.36358673,
-30.10198544
],
[
42.00604626,
-43.85057986,
-35.21945856
],
[
-13.83902194,
13.161973,
7.96804404
],
[
11.89053677,
16.55787288,
-19.08009217
],
[
-45.09524798,
11.37822338,
-0.82763104
],
[
3.24185487,
6.96947162,
19.18025864
]
] |
[] | null | null | null | null | null | null | 97.31165
| 44.085434
| null |
CO_3513644978660427502909380
|
3513644978660427502909380883524488564927481770836020510196279289244687989582919259152574855795791214882191286773911309205932516013657070435622636111083877
|
5083722608316435925568637953661056600682314461328135776738926737325377585920176424470715693176509128614769168538001848524511229211347910284551053616624199
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.93292299,
3.16543501,
3.487614
],
[
3.36613602,
2.28733501,
5.90521599
],
[
4.31051902,
2.06858297,
1.48295299
],
[
0.78823401,
3.49217598,
7.79000501
],
[
2.02232098,
0.08863401,
1.40708898
],
[
3.15779899,
5.20403899,
7.94469099
],
[
0.86177198,
0.590597,
5.91656599
],
[
4.62548701,
4.95642102,
3.23582802
],
[
1.78652102,
1.83379698,
4.81916102
],
[
3.480986,
3.49073302,
4.463045
],
[
4.76082102,
2.81682601,
9.16309599
],
[
3.45971202,
0.66261803,
0.31181902
],
[
1.44451498,
4.774131,
9.10307602
],
[
4.41529299,
0.75772298,
4.81294599
],
[
0.90663398,
4.67577002,
4.35635799
],
[
0.20522901,
3.43973801,
2.39262498
],
[
5.14293298,
2.18039501,
6.66223802
],
[
2.55224299,
1.89403502,
2.28185802
],
[
2.44621698,
3.68456102,
7.06898403
],
[
0.28008902,
0.63245201,
1.99382298
],
[
4.85827399,
4.85852598,
7.22532002
],
[
2.54211999,
1.01054101,
7.00644099
],
[
2.99110201,
4.32971101,
2.19436402
]
] |
[
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_2788"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8945695151428989146786431
|
8945695151428989146786431299619755094622140356543207594019198496347328928214859710493957093191511306038836005306083203015164669281594670635007043973281375
| 2025-04-16T20:07:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,028.638364
|
[
[
17.51720268,
-59.49860087,
-33.00328001
],
[
-59.49156264,
8.74658874,
-24.52840758
],
[
17.53379101,
42.69547176,
-51.25681164
],
[
20.19587383,
-37.31749016,
18.74270119
],
[
-60.13592472,
-6.49499457,
-34.27946654
],
[
52.87258619,
-8.33130054,
10.92512006
],
[
17.52131677,
-33.34579925,
-31.9129157
],
[
-18.01415225,
8.17039199,
13.61979885
],
[
-72.19941788,
16.03293831,
10.63431061
],
[
6.94320746,
1.34898351,
-8.73792028
],
[
-62.04395691,
42.96948307,
-33.21762655
],
[
24.3094645,
-34.96165789,
10.91457673
],
[
72.54267182,
22.6893032,
41.35979516
],
[
1.31495322,
23.26230968,
-3.94684011
],
[
69.11172013,
0.60103367,
2.84002052
],
[
-2.38672128,
20.16351595,
32.724784
],
[
36.54128919,
13.64707065,
11.76800308
],
[
20.47264873,
-39.15618202,
18.88273969
],
[
-54.51419115,
32.5856549,
-13.66237161
],
[
14.78149755,
3.43450577,
38.93570639
],
[
9.80602214,
-39.05386748,
56.79596029
],
[
-13.71864312,
-68.43179576,
-16.08949663
],
[
-38.12713366,
-14.80846838,
25.36576343
],
[
-89.21271684,
41.49334103,
44.13286779
],
[
14.86924556,
13.08728726,
1.29373351
],
[
30.11322864,
-4.00716231,
-7.6816072
],
[
-22.73615059,
54.0421068,
78.22224401
],
[
-14.17919039,
-22.6012613,
-43.96208042
],
[
15.59584263,
-45.29153704,
-27.6742517
],
[
-25.03690811,
23.24788329,
39.27120156
],
[
31.53291005,
-1.74404521,
40.10556986
],
[
-3.91156463,
-36.83217564,
-24.82023854
],
[
24.04713014,
25.87628576,
-31.31071357
],
[
50.24768174,
3.8511442,
-36.7184013
],
[
6.07760756,
-35.13807012,
17.96796935
],
[
75.94057283,
24.24318137,
-37.42161671
],
[
-2.37800384,
11.38605236,
-27.07598843
],
[
-69.47336054,
-12.63978786,
14.07223059
],
[
-13.50460435,
24.91972636,
-14.52908391
],
[
19.08577309,
-0.99720804,
59.88501534
],
[
-27.38253285,
5.55864779,
-29.16545661
],
[
-81.02233645,
-8.34387981,
11.33672819
],
[
-5.62087315,
4.8959621,
-18.02458373
],
[
35.31912135,
39.20149714,
-12.10061574
],
[
26.26240635,
7.71679179,
-14.500574
],
[
24.53418674,
-6.87186601,
-24.17650613
]
] |
[] | null | null | null | null | null | null | 107.834671
| 53.70769
| null |
CO_9740065350149510686238616
|
9740065350149510686238616342760261890259667294585320997802039424121400743879097861509348383653001432889689313643737671813645170792522895168583905405746344
|
9519839999575583218674278021111365762199732512467050344657644390375099304835136987749395320557435068232370358599821219650472547943929436263741203220767597
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.37294998,
7.443662,
6.91174901
],
[
4.51792703,
6.64864398,
2.47492601
],
[
4.28793199,
1.95386301,
7.18877901
],
[
4.08455801,
2.77252398,
2.134102
],
[
1.564393,
6.79536298,
7.28211101
],
[
1.41824599,
7.15701901,
2.04017298
],
[
1.27124198,
2.58411502,
6.83387999
],
[
1.347652,
2.038735,
2.95569101
],
[
3.10891798,
4.75765998,
4.77977203
],
[
3.13284701,
4.50919603,
8.95800901
],
[
3.16622899,
8.99450102,
4.53212998
],
[
2.95614202,
0.15618598,
0.21594898
],
[
5.926076,
4.669071,
4.53615099
],
[
0.11366801,
4.82020101,
9.26328999
],
[
0.095153,
9.02284402,
4.837506
],
[
0.00120901,
9.22555801,
9.15716799
],
[
4.394718,
5.73746802,
5.535839
],
[
4.29811399,
5.39083602,
0.85791301
],
[
4.606417,
0.37338398,
5.84908801
],
[
4.39884802,
1.24694401,
0.48376903
],
[
1.28718799,
5.801841,
5.39777099
],
[
1.62494601,
5.91083299,
0.609996
],
[
1.429101,
1.146659,
4.90794098
],
[
1.60759799,
0.79011101,
1.070068
],
[
4.31127199,
8.46082598,
8.37795502
],
[
4.60971002,
8.17573602,
3.81806101
],
[
4.65000702,
3.52534698,
8.17346098
],
[
4.38901299,
4.00958999,
3.67094402
],
[
1.52451198,
8.45709199,
8.54186402
],
[
1.53671698,
8.41701798,
3.466298
],
[
1.34135198,
4.05879199,
7.93913399
],
[
1.524409,
3.72810098,
3.943989
],
[
3.13407602,
6.06489898,
7.86214198
],
[
2.818654,
6.10544602,
3.35146701
],
[
2.669969,
1.61705799,
7.86268402
],
[
3.044389,
1.37922901,
3.24055098
],
[
5.80171998,
6.189723,
8.08832599
],
[
0.33871302,
5.93301399,
2.97734102
],
[
0.189031,
1.25856898,
7.79609198
],
[
2.71132801,
7.82603003,
5.84714699
],
[
3.23150697,
7.93059402,
1.59469501
],
[
3.45005501,
3.148671,
5.95205198
],
[
0.20198299,
7.90181101,
6.33621001
],
[
5.66677502,
7.70049098,
1.32291402
],
[
5.77460901,
3.11974098,
5.91038198
],
[
5.84689298,
2.95932302,
1.92683401
]
] |
[
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_7331"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8966377725489891604598758
|
8966377725489891604598758126220811749465257444405685700722830267284816065054854039571551600466177731536442798471786624558697844962997052600487357580018294
| 2025-04-16T15:14:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.782916
|
[
[
17.93681477,
-8.8686748,
8.58764594
],
[
-15.26609151,
13.19417713,
52.96886252
],
[
-17.62300844,
-16.07958978,
-12.14879949
],
[
9.38223338,
11.1587347,
0.20606285
],
[
-42.05933731,
34.15826212,
14.37303777
],
[
-29.19812252,
-34.63222869,
-17.722853
],
[
34.91462845,
40.12275984,
-31.10257286
],
[
20.77484831,
-33.93404384,
-29.14057778
],
[
-11.88081196,
28.56508064,
9.35147744
],
[
-14.70897376,
4.00337748,
-0.50563191
],
[
15.61498448,
-22.2370184,
-11.38023838
],
[
21.42429675,
22.69505433,
2.59933282
],
[
35.61694099,
-2.48502677,
-1.77229662
],
[
29.85400753,
-2.24654264,
11.27114467
],
[
-28.62289831,
28.72573721,
0.71534679
],
[
-6.41131847,
20.01859383,
-6.68427344
],
[
-10.83966705,
-19.02165191,
-19.71654145
],
[
-47.91465723,
-18.15347699,
10.73745755
],
[
25.74434891,
0.14215854,
26.38845221
],
[
25.00408111,
-16.05725059,
58.10384753
],
[
0.09791364,
-9.01922859,
-28.01246147
],
[
3.23287838,
8.36339256,
7.34523773
],
[
11.92312567,
-18.69232747,
-31.4829562
],
[
-26.99622342,
-9.72027499,
-12.97869724
]
] |
[] | null | null | null | null | null | null | 65.261753
| 36.212533
| null |
CO_6777531539019266705690638
|
6777531539019266705690638676323236408817050335941663348601298039063072784466682289829511922631287343420506411103597019043745120013041871606501211092672899
|
2093536342816278451733863907415643235205911312425757843299955293354351754247996803047951892757341772888570413946673273821244442271884041401751874205644429
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.83221502,
6.57973801,
1.21069701
],
[
3.84530898,
2.71239499,
1.165094
],
[
-0.00446398,
6.72075502,
1.16135298
],
[
-0.02686802,
2.88619098,
1.22109201
],
[
5.67897425,
2.86109221,
3.61744981
],
[
5.74688922,
-0.78508779,
3.66801682
],
[
1.85504223,
2.73057821,
3.69432482
],
[
1.89082122,
-0.94938278,
3.64719079
],
[
3.87675798,
4.58855901,
0.76298602
],
[
3.91781002,
0.83387698,
0.74144199
],
[
-0.03674898,
4.80899901,
0.88151002
],
[
-0.08701902,
0.97689698,
0.75469402
],
[
5.48116821,
4.79777622,
4.06423781
],
[
5.43370922,
1.03292722,
4.09493681
],
[
2.04668123,
4.60666624,
4.05061679
],
[
1.97741224,
0.83215022,
4.07797583
],
[
3.83004121,
2.90136022,
3.26924282
],
[
3.88628725,
-0.7870548,
3.14528082
],
[
-0.0497978,
2.8074602,
3.1540458
],
[
-0.05195976,
-0.63058777,
3.08204382
],
[
5.69896201,
6.65666001,
1.69893198
],
[
5.698483,
2.71862701,
1.61992401
],
[
1.899054,
6.753378,
1.72338901
],
[
1.97768302,
2.78523598,
1.67188202
]
] |
[
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_4894"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8944265294715189128689670
|
894426529471518912868967034525091963338641747324966728459206422088183144312712029626220100636801821960573365865862021498407388979581820519905156743334436
| 2025-04-16T17:05:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.7917
|
[
[
8.61251796,
12.21713245,
-4.26878319
],
[
-44.89934369,
-33.83397533,
-43.20863143
],
[
11.88464577,
14.61357173,
-20.95129565
],
[
-0.65649374,
47.36627107,
-16.17739158
],
[
17.01950479,
-18.27251973,
-23.10850249
],
[
-19.5165092,
3.63227812,
21.01598391
],
[
-6.86682864,
20.0016629,
-3.92124753
],
[
-42.64145308,
6.45701156,
19.38832942
],
[
-12.38735327,
-0.44149657,
0.81004922
],
[
41.94400974,
4.55349891,
-45.36614603
],
[
6.28363557,
-19.10422949,
14.74873368
],
[
19.11839709,
29.44647131,
-15.37533217
],
[
-44.45660899,
-17.26263445,
38.35261129
],
[
4.13294939,
-3.97495818,
43.81973303
],
[
19.57300466,
-1.75500161,
59.93070135
],
[
6.43265029,
-19.58622776,
-0.35565145
],
[
1.19134224,
-33.16658833,
-1.49631221
],
[
-45.2683513,
-21.38572597,
4.06328688
],
[
6.39547872,
-33.23942015,
4.32797911
],
[
26.70106206,
-18.17317885,
12.26396596
],
[
41.5827541,
47.4616029,
-25.96495733
],
[
5.82098922,
34.44644104,
-18.52711626
]
] |
[] | null | null | null | null | null | null | 70.906098
| 40.137889
| null |
CO_3528101166237505383763026
|
3528101166237505383763026244546350755727204504425565011462770325992646868800463271953589367720500236082219868985425221377276477444067586871102215845812091
|
938763359746446251136732425099905619280406441149605530796400282658937242313127571624645599056343964053142195990333096832355985925895633041091461924387417
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.85865302,
3.38888498,
3.33170901
],
[
3.80396399,
2.28912998,
5.92777
],
[
4.22873901,
2.19233801,
1.29619099
],
[
0.73363599,
3.17366398,
8.18093899
],
[
1.694226,
0.51149998,
1.27805598
],
[
3.26417801,
5.07576901,
7.97048002
],
[
1.02698101,
0.03449998,
6.05349701
],
[
4.45996,
4.98475698,
3.41291597
],
[
3.50784598,
3.55857,
4.57555898
],
[
0.69600699,
1.93644498,
0.349055
],
[
4.12674502,
3.55222898,
8.74266398
],
[
3.29317898,
0.77269901,
0.23541
],
[
1.64206802,
4.74717402,
8.97256398
],
[
4.07424402,
0.971596,
4.55024198
],
[
0.98646201,
4.94792498,
4.19576402
],
[
0.10280501,
3.44434598,
2.44925901
],
[
0.298793,
2.15799398,
6.579531
],
[
2.73599498,
1.96578601,
2.39297302
],
[
2.00052898,
4.09590298,
6.72416202
],
[
5.04233798,
0.670818,
2.076977
],
[
2.45743999,
0.97722501,
6.90036598
],
[
2.716981,
4.56622302,
2.31211601
]
] |
[
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_2344"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8944796393778421875533912
|
894479639377842187553391230670369174609099648869626581272885917725461111686345203569803922435232764938427666319771650049275540136928179180064058295981582
| 2025-04-16T17:27:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.724177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-9.72070193,
-11.96108092
],
[
0,
9.72070193,
11.96108092
],
[
0,
9.71863087,
-11.94690624
],
[
0,
-9.71863087,
11.94690624
]
] |
[] | null | null | null | null | null | null | 15.412965
| 10.271209
| null |
CO_8536170004646079124727432
|
8536170004646079124727432542380333319774748601044690052818126746505607691658132553019097106211408507705811663883734830372035585128570601048878289707081166
|
2251215608018762225399069979630902380247112027254771282046566588653863781929136143596337082981006703564154929174143004785404904767907455582415584365683608
|
[
[
3.30947931,
0,
0
],
[
0,
3.83273006,
0
],
[
0,
-0.00006047,
4.6128838
]
] |
[
[
1.6547397,
1.91633464,
2.3064419
],
[
0,
0,
0
],
[
1.6547397,
0.74693079,
0.8989831
],
[
1.6547397,
3.08573843,
3.71390066
],
[
0,
1.16937941,
3.20542602
],
[
0,
2.66328987,
1.40745778
]
] |
[
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_1725"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2317971438044899536224631
|
2317971438044899536224631992448442975525168897478103528752720953491307546253698538279204722975630621313634572515524471861536419425466447078998749351795986
| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.24729
|
[
[
-0.33881822,
-0.01969478,
4.93982223
],
[
1.12792039,
0.26908578,
0.10761749
],
[
6.97993821,
0.00316224,
-0.17565684
],
[
1.14940622,
-0.26970865,
0.09539496
],
[
0.55473213,
-0.0046107,
-2.94288065
],
[
-1.23463555,
2.6462711,
4.22254451
],
[
-5.05481401,
-0.00428171,
-3.45008646
],
[
-1.25603023,
-2.6568566,
4.21351904
],
[
1.91476265,
0.00316931,
3.60836448
],
[
-0.74740398,
0.58396968,
0.72866786
],
[
3.93138513,
0.00107757,
1.09370152
],
[
-0.75282612,
-0.58696429,
0.72021627
],
[
-0.00240685,
-0.00028681,
0.97290283
],
[
0.45558717,
6.74946511,
-1.89696422
],
[
-3.64869829,
-0.0103825,
3.24277815
],
[
0.45290059,
-6.73668991,
-1.88334928
],
[
2.11105171,
-2.28388211,
-0.27542467
],
[
1.17681789,
-0.00272849,
-2.35840702
],
[
2.11440306,
2.25546308,
-0.28177717
],
[
-1.43794188,
0.00171405,
-1.24004354
],
[
-3.73265439,
1.7093224,
-0.08761495
],
[
-1.36433345,
-0.00591195,
-2.44787615
],
[
-3.73319318,
-1.71512958,
-0.0878808
],
[
1.23234762,
0.00556201,
2.65726232
],
[
-0.37065853,
0.02688703,
3.58396839
],
[
0.87685698,
-0.00231569,
3.44686137
],
[
-0.37165202,
-0.01947791,
3.58786533
],
[
-0.08719535,
0.00025878,
-2.88030535
],
[
0.4051506,
0.41127942,
-1.80992289
],
[
0.40627688,
-0.4084527,
-1.80920206
],
[
1.02178618,
0.05569082,
-7.73032265
],
[
-2.07821818,
-0.00195895,
-1.41255203
],
[
1.45758061,
4.98047087,
-2.63639228
],
[
0.30399064,
-0.00004191,
-0.76127063
],
[
1.46502456,
-4.98585818,
-2.63170484
],
[
2.15372243,
0.00012599,
-0.61992381
],
[
-1.48534902,
1.83648093,
0.6713819
],
[
-0.34015457,
0.00040572,
2.12401603
],
[
-1.49531165,
-1.84570205,
0.67468428
],
[
0.91999655,
0.00702435,
5.02375711
],
[
-0.37500338,
0.38039749,
1.26767915
],
[
-0.37538107,
-0.38196459,
1.26000418
],
[
-1.09119672,
0.00356823,
1.86052709
],
[
0.32898158,
-0.00447763,
-2.28978698
],
[
-1.49733373,
-0.00014694,
-6.08386917
],
[
0.33059766,
0.01667214,
-2.31032123
]
] |
[] | null | null | null | null | null | null | 7.797758
| 3.462734
| null |
CO_5191610703931252270396422
|
5191610703931252270396422678766069997415230354692420402950870522397967895837380121844315328636021134224208532790756620585115099142176064222621254697603988
|
2373467227782040981019943257451747526304677060394183721742650723568896060329599773679735404186258438625747947828282570811835849701146053667465774497382041
|
[
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] |
[
[
1.91149784,
4.75403148,
6.16173999
],
[
3.80124121,
6.64389774,
1.2052728
],
[
1.81478367,
0.95089011,
6.02037547
],
[
3.80123293,
2.86428083,
1.20533686
],
[
-1.90962617,
4.75407035,
6.07654846
],
[
0.00219655,
6.65927005,
1.20247472
],
[
-1.81771751,
0.95091463,
6.05226255
],
[
0.00222633,
2.84888853,
1.20251949
],
[
3.79590638,
0.95066775,
8.57591794
],
[
5.70249779,
2.85995961,
3.63347914
],
[
3.81307355,
-2.85248613,
8.50347244
],
[
5.70247102,
-0.95875529,
3.63350982
],
[
0.00927311,
0.95060429,
8.4636502
],
[
1.90291598,
2.76312562,
3.61214436
],
[
-0.00893555,
-2.85254892,
8.49922651
],
[
1.90290399,
-0.86161002,
3.61216511
],
[
1.94741792,
2.90882279,
5.6113137
],
[
3.80610918,
4.75392826,
0.78139903
],
[
1.94741498,
-1.00713805,
5.61142372
],
[
3.79685902,
0.95077903,
0.79276093
],
[
-1.95307231,
2.83075332,
5.66713352
],
[
-0.00333845,
4.75393808,
0.82417564
],
[
-1.95306219,
-0.92914869,
5.66716396
],
[
0.00580436,
0.9507809,
0.8011411
],
[
3.80224932,
2.86111336,
8.9136005
],
[
5.70952303,
4.75392569,
4.07044511
],
[
3.80226234,
-0.95958134,
8.91364864
],
[
5.67780893,
0.95077061,
4.04765274
],
[
0.00116095,
2.83777297,
8.90076618
],
[
0.00115118,
-0.93620263,
8.90078408
],
[
1.93045194,
0.95071687,
4.0756506
],
[
1.985878,
0.95086841,
8.00833736
],
[
3.78221008,
2.90733434,
3.23853701
],
[
1.90020999,
-2.85232341,
8.10535115
],
[
3.78220835,
-1.00567548,
3.23852508
],
[
-1.98629268,
0.95085997,
8.01340336
],
[
0.01999966,
2.89617194,
3.25100201
],
[
-1.90129912,
-2.8523129,
8.07063431
],
[
0.02001357,
-0.99452381,
3.25098056
],
[
3.80657315,
4.75386515,
6.4797798
],
[
5.70559962,
6.65952023,
1.64802757
],
[
5.70560589,
2.84822085,
1.64809116
],
[
-0.00394321,
4.75385429,
6.47535328
],
[
1.89970386,
6.62847641,
1.62931008
],
[
0.00997759,
0.95076355,
6.49575994
],
[
1.89970259,
2.87929729,
1.62941503
]
] |
[
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_7535"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2327999961725553805021090
|
2327999961725553805021090819286546972837650269532934181665144617743812262604825982224014792759642001405462619130848475064595020181392828326188666710339274
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,975.899737
|
[
[
-0.2541138,
-0.37449969,
500.00441947
],
[
0.2541138,
0.37449969,
-500.00441947
],
[
0.21066647,
0.37471657,
-250.26595378
],
[
-0.21066647,
-0.37471657,
250.26595378
],
[
-0.04027095,
-0.0103406,
1.26507638
],
[
0.04027095,
0.0103406,
-1.26507638
]
] |
[] | null | null | null | null | null | null | 500.004624
| 250.512236
| null |
CO_6495886603166101270369025
|
6495886603166101270369025706933876487285110202419910832770277749783089275070911797898036481062075298797404929128273199112116501200463497755952736115283837
|
4650837071807831709813448794025841662343117120306237321693083905491086975506115240295529451727707891120230011844143142497789809295072665914376473362109598
|
[
[
4.31277027,
0,
0
],
[
-0.000007,
2.87517985,
0
],
[
-2.15641055,
-1.4376338,
4.7778247
]
] |
[
[
-0.00018535,
2.15648933,
1.19445592
],
[
2.15653812,
-0.71894358,
3.58336812
],
[
0.00004538,
0.71878715,
0.77826848
],
[
2.15630729,
0.71875855,
3.99955561
],
[
-0.00001848,
-0.7187898,
3.16718073
],
[
2.1563711,
2.15633545,
1.61064341
]
] |
[
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_6958"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2327220954631401918120376
|
2327220954631401918120376873796597575233511809426823802238063649383024109965025943411816037863818954079527426823835403801618511088714809478505471817918592
| 2025-04-16T16:30:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.856522
|
[
[
9.70632425,
-0.51441928,
0.16690457
],
[
-9.70632425,
0.51441928,
-0.16690457
],
[
-11.74914096,
-11.46739862,
12.73698774
],
[
11.74914096,
11.46739862,
-12.73698774
],
[
9.72029594,
-0.79064124,
-0.17227773
],
[
-9.72029594,
0.79064124,
0.17227773
],
[
11.75417126,
11.14018742,
12.75590592
],
[
-11.75417126,
-11.14018742,
-12.75590592
],
[
-10.71744793,
-7.26562647,
-4.7845527
],
[
10.71744793,
7.26562647,
4.7845527
],
[
13.46245146,
-14.1940927,
1.92371819
],
[
-13.46245146,
14.1940927,
-1.92371819
],
[
10.71495727,
7.25370461,
-4.76762858
],
[
-10.71495727,
-7.25370461,
4.76762858
],
[
-13.47675186,
14.20306185,
1.92409588
],
[
13.47675186,
-14.20306185,
-1.92409588
],
[
-8.03040927,
-0.12300961,
-7.43430087
],
[
8.03040927,
0.12300961,
7.43430087
],
[
0.53668146,
-6.1044173,
-2.66754006
],
[
-0.53668146,
6.1044173,
2.66754006
],
[
-8.03734981,
-0.12979586,
7.42876689
],
[
8.03734981,
0.12979586,
-7.42876689
],
[
-0.5465045,
6.11342863,
-2.65283367
],
[
0.5465045,
-6.11342863,
2.65283367
]
] |
[] | null | null | null | null | null | null | 20.779182
| 13.587781
| null |
CO_1322829942207298782135705
|
13228299422072987821357050662324650130960657567076000479476769523947377301534653087738052695972420264289328843387741497765132727607144494613917852461832352
|
287221818218652316346527899039151547880270699823494050792903562242965139173785620121975806636999792276842741145548184080934685902695938045248807768441525
|
[
[
5.04793627,
0,
0
],
[
0.26848642,
5.36581783,
0
],
[
0,
0,
9.03752103
]
] |
[
[
1.98873884,
3.17977854,
3.35285584
],
[
3.32768364,
2.18603908,
5.68466529
],
[
4.46290056,
2.18604092,
1.16586861
],
[
0.85352198,
3.17977692,
7.87165262
],
[
1.85449574,
0.49686983,
1.16590483
],
[
3.46192674,
4.86894795,
7.87161641
],
[
0.71927887,
0.49686784,
5.68462902
],
[
4.59714366,
4.86894994,
3.35289211
],
[
1.69224225,
1.88939559,
4.6117778
],
[
3.62418023,
3.47642203,
4.42574333
],
[
1.02083363,
1.88941725,
0.09304634
],
[
4.2955889,
3.47640043,
8.94447453
],
[
3.48993712,
0.79351317,
0.09301703
],
[
1.82648536,
4.57230446,
8.94450384
],
[
4.1613458,
0.79349157,
4.61180716
],
[
1.15507663,
4.57232617,
4.42571397
],
[
0.34671185,
3.26379446,
2.44125994
],
[
4.96971068,
2.10202317,
6.59626124
],
[
2.81255652,
2.10197317,
2.07752937
],
[
2.50386601,
3.26384445,
6.95999161
],
[
0.21246875,
0.58088559,
2.07750052
],
[
5.10395379,
4.78493203,
6.96002045
],
[
2.36962291,
0.58093559,
6.59629003
],
[
2.94679962,
4.78488204,
2.44123104
]
] |
[
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_3689"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2326071369240718058999100
|
2326071369240718058999100446609979188887914925976914916382850072246039069287340302883514470860358638122183951570912880446722688602530179775135556410687339
| 2025-04-16T15:45:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.452366
|
[
[
-17.83247135,
-56.46644728,
101.73724733
],
[
14.93494799,
-10.53665575,
25.58333533
],
[
-49.05225372,
-26.70146805,
-20.84706434
],
[
34.11105799,
44.10054474,
41.36148118
],
[
-29.43522131,
-38.03183667,
-77.50952775
],
[
-28.73222304,
-22.03993177,
56.88454097
],
[
27.33756032,
-3.32498511,
-18.75667968
],
[
6.0829946,
47.16336338,
12.0626047
],
[
-22.0751512,
5.6789915,
-26.23302159
],
[
39.28616673,
-48.28367193,
7.41021253
],
[
-39.728244,
-17.7008496,
-12.74646084
],
[
34.37383998,
18.57380964,
9.32566091
],
[
13.04753388,
8.61116066,
-14.43401794
],
[
-50.00341193,
-16.50041903,
1.03359593
],
[
42.90460596,
-23.98742346,
33.73030349
],
[
-3.42515866,
7.89365192,
-23.43507015
],
[
-37.77022967,
-43.82734515,
0.31857785
],
[
-30.00001403,
4.69593011,
32.85933042
],
[
61.80818766,
11.22196743,
-66.74972393
],
[
20.04080022,
2.5302091,
-20.14091771
],
[
-31.81369373,
44.67998073,
17.19812822
],
[
45.94036968,
112.25141696,
-58.65252758
]
] |
[] | null | null | null | null | null | null | 134.725711
| 57.984834
| null |
CO_7959309358357363882007973
|
7959309358357363882007973363305330300154700177173978498522712804607532784520257772798761414279705087386109232256215300680182676879680465551172019574399201
|
1106913851843267833987248715590421736467248866646749494298307600526347810499865328470126710339847994477294565252453515426910762401498672020520123409323297
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.788016,
3.225847,
3.13621602
],
[
3.50065901,
2.25791699,
6.008002
],
[
4.52592602,
2.19626202,
1.25352798
],
[
0.647615,
3.35208102,
8.015085
],
[
1.840323,
0.55837402,
1.31998201
],
[
3.32912801,
5.12370702,
7.97665901
],
[
0.67086599,
0.53385401,
5.93842202
],
[
4.381919,
4.76586699,
3.58331697
],
[
3.25059202,
3.46549201,
4.66106201
],
[
0.78541202,
2.15137498,
0.222387
],
[
4.45884597,
4.062043,
9.15327198
],
[
3.27977799,
1.03165402,
9.25756101
],
[
1.57375499,
4.92133102,
9.01940998
],
[
4.71836598,
1.13639798,
4.66435402
],
[
0.80296102,
4.70538098,
4.340631
],
[
5.135548,
3.16662497,
2.74225303
],
[
0.27819001,
2.65084797,
6.36222002
],
[
2.83251998,
1.78765098,
2.31991698
],
[
2.43614103,
3.05307301,
7.633033
],
[
0.004691,
0.51531302,
2.12076498
],
[
2.67556701,
0.28224298,
6.23348099
],
[
2.60358001,
4.348359,
2.248547
]
] |
[
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_2227"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2330387810252820704725320
|
2330387810252820704725320561778901355149966537846292967193937528795803640432459301242652377140652003953262851906776014073684572439351456930713564267524527
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.510578
|
[
[
33.50968119,
-22.13667696,
19.29282262
],
[
-4.72080921,
59.61474695,
28.22280603
],
[
-40.02432156,
-43.83303995,
-7.41099622
],
[
19.48661395,
24.2005316,
-5.28609854
],
[
-16.76491534,
-48.65787066,
23.01142832
],
[
-4.4190363,
24.28930113,
-19.185142
],
[
23.64481306,
-27.10710818,
-3.69060627
],
[
5.93754103,
14.04801627,
-18.4620922
],
[
-32.62048956,
32.78038366,
11.79827629
],
[
-13.39913465,
-30.16510633,
-24.42500187
],
[
10.3151801,
28.28400308,
8.39343501
],
[
-2.16522441,
-5.04386469,
13.88638009
],
[
2.88154374,
5.71980123,
-15.34719287
],
[
0.39934369,
33.06377011,
6.81256505
],
[
7.39715733,
-44.26814184,
-20.87588936
],
[
-11.90421457,
-16.48660136,
-17.78122333
],
[
-20.75792419,
53.15374076,
-26.42419627
],
[
-1.6137805,
3.02743813,
2.53117456
],
[
8.16445202,
-11.82824854,
-10.9585487
],
[
-6.31120098,
7.70822129,
-10.22500429
],
[
-8.40064821,
-5.6380351,
18.16568565
],
[
-4.86282761,
-32.10423051,
18.92025385
],
[
24.34963041,
24.53108028,
-2.91894606
],
[
31.87857765,
-23.15211745,
31.95610397
]
] |
[] | null | null | null | null | null | null | 66.126628
| 35.622048
| null |
CO_1298950774421313505124032
|
12989507744213135051240325015019550356596186560504519108898249102100354430144893572110178031845973271262534628381487769200785174980044907602571694765790998
|
10096848016386022515568292244344801896921614581299002175722921875616715361836154679041143738885712092188410975503234184449161102080719029568390481581458903
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.39287599,
6.94556502,
2.22562701
],
[
4.49737198,
2.19718702,
2.27570099
],
[
1.51246298,
7.02396602,
2.391625
],
[
1.475557,
2.33005501,
2.29881
],
[
2.991245,
4.67372898,
4.622126
],
[
2.983527,
9.29499501,
4.635198
],
[
5.90826701,
4.68151598,
4.59421401
],
[
5.92966398,
9.25003198,
0.11168598
],
[
4.56474101,
5.50398401,
0.95724402
],
[
4.479943,
0.93852702,
0.93844299
],
[
1.45466497,
5.52732401,
0.98875102
],
[
1.46059599,
0.961484,
0.88801203
],
[
4.40865298,
8.381397,
3.84035498
],
[
4.44960199,
3.65354102,
3.75370702
],
[
1.47111799,
8.55019301,
3.764263
],
[
1.523085,
3.83704498,
3.75332898
],
[
3.07425597,
5.98033699,
3.248896
],
[
2.919404,
1.39078,
3.19060898
],
[
0.01525502,
6.25337901,
3.34059798
],
[
0.01645799,
1.400825,
3.24720698
],
[
2.97267903,
7.88940498,
1.39568499
],
[
2.91855499,
3.32395599,
1.39844899
],
[
5.89502298,
7.806675,
1.41121502
],
[
5.77212997,
3.24241999,
1.31809602
]
] |
[
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_331"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2325566942438611044832828
|
2325566942438611044832828949160676923097665612290636687747672345117089867205739541466051073472448245307758050029685035838651164543842751185271535673646109
| 2025-04-16T17:13:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.816777
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-8.31752477,
-10.15409659
],
[
0,
8.31752477,
10.15409659
],
[
0,
8.31249447,
-10.15539076
],
[
0,
-8.31249447,
10.15539076
]
] |
[] | null | null | null | null | null | null | 13.12581
| 8.749812
| null |
CO_3815174525097234848746035
|
3815174525097234848746035364955155674681585709217296755884560906705658213243693178732823603861884990697511718513402298694795100530636313788185065246778866
|
5386991369241039224832275529202265753249989458496515297147854613391704059714929060605231275181350724827004210494105320124474195877232376006229058306164393
|
[
[
3.32653848,
0,
0
],
[
0,
3.8524864,
0
],
[
0,
-0.00006078,
4.63666156
]
] |
[
[
1.66326929,
1.92621265,
2.31833078
],
[
0,
0,
0
],
[
1.66326929,
0.75078095,
0.90361703
],
[
1.66326929,
3.1016443,
3.73304447
],
[
0,
1.17540714,
3.22194884
],
[
0,
2.67701817,
1.41471272
]
] |
[
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_1751"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2325772148922631963148173
|
2325772148922631963148173471370859029687024076432922208333780839536378209773264528247990773583562286497810926971204392971084389526392667807150462711411911
| 2025-04-16T16:46:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.274864
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-4.65474976,
-6.5974
],
[
0,
4.65474976,
6.5974
],
[
0,
4.66088566,
-6.60630628
],
[
0,
-4.66088566,
6.60630628
]
] |
[] | null | null | null | null | null | null | 8.084995
| 5.386392
| null |
CO_1173824998345694062617034
|
11738249983456940626170345155494089922515725958975268476190620206912971623129112355308883586885564457846935820314883313420233044902093459542901974211108299
|
6289148569553043260387053043220270617592566586450245342076708732622052330206823900103776936671345116212848802277217902604433798351879946306586641679984395
|
[
[
3.34878972,
0,
0
],
[
0,
4.74733257,
0
],
[
0,
-0.00006494,
5.00971612
]
] |
[
[
1.67439486,
2.37363365,
2.50485806
],
[
0,
0,
0
],
[
1.67439486,
0.92517247,
0.97631987
],
[
1.67439486,
3.82209477,
4.03339619
],
[
0,
1.44843487,
3.48117895
],
[
0,
3.29883243,
1.52853711
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1708"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2329876286076593147728098
|
2329876286076593147728098897716951232462753631510124794898005898831657029265083519725039975250392792887524637861970051874737227085520185169766395536206456
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.649258
|
[
[
-0.0009094,
0.0009094,
0
],
[
0.0009094,
-0.0009094,
0
],
[
0.0013222,
0.00205691,
0.03326048
],
[
-0.0013222,
-0.00205691,
-0.03326048
],
[
0.00205691,
0.0013222,
0.03326048
],
[
-0.00205691,
-0.0013222,
-0.03326048
]
] |
[] | null | null | null | null | null | null | 0.03335
| 0.022662
| null |
CO_9484220664111609945264970
|
9484220664111609945264970349054327769787526337406880733364535816620016446206658305460761180661827704408512114459607631664726797041073838234434484698382450
|
444224649261507285656240040989104601367575758617813047526569181749775350686947089466993410574389201617818498533222338258215788666042678214065594289700428
|
[
[
3.80314821,
-0.00000423,
-0.00002752
],
[
-0.00000423,
3.80314821,
-0.00002752
],
[
-1.90157093,
-1.90157093,
4.85369047
]
] |
[
[
-0.00015553,
2.85251398,
1.21339497
],
[
1.90172847,
-0.95094104,
3.64024015
],
[
0.00004477,
0.95078631,
0.7906151
],
[
1.90152807,
0.95078652,
4.06302007
],
[
7.4e-7,
-0.9507408,
3.21746028
],
[
1.90157204,
2.85231359,
1.63617489
]
] |
[
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_6349"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2318571428922284375739253
|
2318571428922284375739253223484087052929808942622866560800472546777353774131728987403279057344294078840823773233162207757828597321016188275076094796793655
| 2025-04-16T17:29:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,963.515028
|
[
[
-0.39245921,
-0.44316844,
720.09492632
],
[
0.39245921,
0.44316844,
-720.09492632
],
[
0.33196884,
0.4220886,
-555.03517062
],
[
-0.33196884,
-0.4220886,
555.03517062
],
[
-0.04485334,
-0.01337004,
-50.8180645
],
[
0.04485334,
0.01337004,
50.8180645
]
] |
[] | null | null | null | null | null | null | 720.09517
| 441.982895
| null |
CO_4996156035303615434203815
|
4996156035303615434203815842310537216496056761336176520426366602147306933437646290154549777468475759767934285967404643034684059112442502345051115621023349
|
3595290875851781566552748106791383448637612891036570460595728094339252230601123876214679963531430204937431215270416272349681975753376255766153864762500599
|
[
[
5.51931896,
0,
0
],
[
-0.00000763,
2.6574497,
0
],
[
-2.7596904,
-1.32879909,
5.94608302
]
] |
[
[
-0.00023579,
1.99317539,
1.48652044
],
[
2.75985666,
-0.66452496,
4.45956184
],
[
0.00005873,
0.66434968,
0.9685682
],
[
2.75956197,
0.66430064,
4.97751415
],
[
-0.00002255,
-0.6643799,
3.94160959
],
[
2.75964319,
1.99303022,
2.00447275
]
] |
[
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_7135"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2318250120113243906413371
|
2318250120113243906413371927989773103510931794184531815301509894059458187671506180169767955216000514705417061696681071617383371298886648726560372583586175
| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,937.209929
|
[
[
-0.7942024,
-0.7226721,
1463.48686392
],
[
0.7942024,
0.7226721,
-1463.48686392
],
[
0.76603535,
0.66135614,
-1283.0262466
],
[
-0.76603535,
-0.66135614,
1283.0262466
],
[
-0.03989298,
0.02082106,
-30.68658479
],
[
0.03989298,
-0.02082106,
30.68658479
]
] |
[] | null | null | null | null | null | null | 1,463.487258
| 925.733507
| null |
CO_3821711877385761601715148
|
3821711877385761601715148068609799048496500664799786483404685824381342575378120046324300192355200393242177211512268779106918138791125047624732632163658968
|
4434970516533285543071060609465621417318480139862979627612750138625477007450218049560417559242429679165986824460959981729993473121162269237491584666336864
|
[
[
5.43089554,
0,
0
],
[
-0.00000709,
2.32752681,
0
],
[
-2.71547892,
-1.16384761,
5.8937334
]
] |
[
[
-0.00023206,
1.74571738,
1.4734333
],
[
2.71564131,
-0.58203812,
4.4203
],
[
0.0000577,
0.58186744,
0.960041
],
[
2.71535139,
0.58181177,
4.93369234
],
[
-0.00002271,
-0.58190957,
3.90690771
],
[
2.71543174,
1.74558872,
1.98682564
]
] |
[
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_7088"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2311890182237204554023218
|
2311890182237204554023218999092124883699405821392182166454259047740637516416084179696170353355407306806778186988755156602877839145843243007164034913309063
| 2025-04-16T16:50:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.166147
|
[
[
18.78132095,
39.2614558,
14.03575863
],
[
-32.86029588,
8.81935062,
-4.17600488
],
[
42.26103436,
-3.30804003,
-74.58250099
],
[
22.02639383,
10.86469282,
42.07000663
],
[
-29.29630909,
-29.56182691,
-66.83963389
],
[
-6.86151834,
-7.56806388,
40.67034871
],
[
10.92510618,
21.933,
-27.33483891
],
[
-36.9932733,
11.06778228,
21.11914473
],
[
3.7362014,
-17.43437312,
24.4059158
],
[
-23.97835608,
7.86954971,
-36.73048397
],
[
22.68832386,
-8.86140555,
21.64126701
],
[
30.97178324,
6.72045832,
-12.39339801
],
[
8.65573427,
24.71964539,
-24.1709512
],
[
-54.3529958,
26.42703687,
9.37371866
],
[
1.08779638,
-23.40432808,
54.39384716
],
[
3.84742903,
-19.3590848,
8.80352475
],
[
36.43094321,
-30.04969495,
-2.64627817
],
[
-8.70048993,
-21.25661556,
35.52941012
],
[
-45.79964573,
-12.59119839,
-47.43727673
],
[
8.69656496,
-0.43054726,
12.43750304
],
[
9.44083473,
-2.75407771,
8.02679914
],
[
19.29342427,
18.8962915,
3.80410796
]
] |
[] | null | null | null | null | null | null | 85.787456
| 43.037621
| null |
CO_3511571653720948223188825
|
351157165372094822318882589519322949982216822663034286168853915360832249622050736772728247930214326510399934765852746664365477479908432180428903680074995
|
4258535553207143240936785966691580009236420078950185878252013321633314158602914225650051618538505298283357719811807286336607289473258423342140192131931391
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.82428798,
3.35299401,
3.26268202
],
[
3.606438,
2.24877799,
5.83657498
],
[
4.32651203,
2.27508302,
1.25613302
],
[
0.705528,
3.265899,
8.167274
],
[
1.873065,
0.60783199,
1.38617801
],
[
3.14424602,
5.01190399,
8.00329398
],
[
0.68869498,
0.19911601,
5.98760598
],
[
4.53070899,
4.92538801,
3.33866801
],
[
3.48933203,
3.55245298,
4.45034802
],
[
0.90481399,
2.02333102,
0.35528802
],
[
4.19488897,
3.71763798,
8.996074
],
[
3.23627401,
0.93331801,
0.11057698
],
[
1.55442198,
4.63618899,
9.217536
],
[
4.684351,
0.88041701,
4.72176102
],
[
1.08236798,
4.79914298,
4.24508398
],
[
0.131428,
3.52334601,
2.348809
],
[
5.02794197,
2.05617398,
6.91814602
],
[
2.75605698,
2.07892199,
2.24107603
],
[
2.58773798,
3.36878301,
7.24712901
],
[
5.15206399,
0.69002099,
2.077756
],
[
2.420933,
0.705858,
6.45872698
],
[
2.74437402,
4.691904,
2.30604201
]
] |
[
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_2079"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2309010922741458158441680
|
2309010922741458158441680715901223705397594426168818641727672304427958880437376716025698424322740021093356674351537351005289121641781626096405127930661659
| 2025-04-16T17:15:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.514486
|
[
[
-33.33644507,
7.69695714,
17.38453846
],
[
-6.51239435,
39.6102089,
-6.38295523
],
[
28.19158151,
18.33158966,
-44.8717293
],
[
1.60133428,
10.82809514,
32.67224861
],
[
-38.54531824,
-20.81102639,
-97.07396898
],
[
24.7214574,
18.15768197,
85.06925215
],
[
-0.02592837,
23.7680186,
-23.01289039
],
[
81.66944117,
-29.89747582,
38.02390264
],
[
4.54569088,
-31.1504415,
18.64475952
],
[
2.47532264,
-9.15921131,
-8.00536936
],
[
13.60977309,
-6.51793568,
5.3810388
],
[
-17.99562592,
0.54661634,
-27.45793234
],
[
-26.46245222,
13.43608227,
4.65804506
],
[
18.16522387,
21.81506967,
5.4409063
],
[
-18.44986259,
-2.75185971,
8.35855111
],
[
-9.9177325,
-15.08394884,
28.33335501
],
[
23.3710676,
-20.80111955,
8.90306155
],
[
8.31460036,
47.70962978,
44.93863529
],
[
-44.76418881,
-54.27038312,
-89.08099006
],
[
6.99038384,
-4.35621637,
44.16315487
],
[
3.72774981,
15.62319116,
-30.82485346
],
[
-21.3736852,
-22.72351526,
-15.26074638
]
] |
[] | null | null | null | null | null | null | 113.510043
| 46.901965
| null |
CO_7456956879177482009064235
|
7456956879177482009064235570798309618910128907463267508269172584017435120363746892812555082657998382957171436716580331925411227467960646007794138139269779
|
2039291977543149171503652249237963366855711573589293629483912206529714948305151373562815095186134449189701902289216136985916840734915961980258502431012933
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.89928197,
3.48154899,
3.17612101
],
[
3.35503102,
2.07888098,
5.825075
],
[
4.53071999,
2.19890801,
1.26927402
],
[
0.75511001,
3.07833101,
7.92614798
],
[
1.99055002,
0.704535,
1.30662198
],
[
3.24346702,
4.94024302,
8.085709
],
[
0.86467102,
0.08869598,
6.23730202
],
[
4.18492399,
5.16562802,
3.44164898
],
[
3.35684102,
3.627072,
4.44248799
],
[
1.02404,
1.94448699,
0.10917001
],
[
4.37269798,
3.538763,
8.85386799
],
[
3.72585399,
0.77828702,
0.300846
],
[
1.85078198,
4.64196601,
9.211978
],
[
3.29201098,
0.787734,
4.55102997
],
[
0.83552801,
4.83098098,
4.587534
],
[
0.22675901,
3.651572,
2.23822402
],
[
5.10109401,
1.93288198,
6.43041002
],
[
2.77030201,
2.182682,
2.05951499
],
[
2.512075,
3.60529302,
7.15140301
],
[
0.22040799,
0.813675,
2.18946299
],
[
2.388462,
0.86299099,
7.09682801
],
[
2.74231901,
4.90856001,
2.38336401
]
] |
[
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_2338"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2314265406806499991330212
|
2314265406806499991330212910543891599185432466780513398458552946273781682694136670439023391949270527819494504491964859276122533997542444666217006709292123
| 2025-04-16T18:41:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.58276
|
[
[
-9.76083274,
18.86595543,
19.07525779
],
[
7.4099396,
-32.28714953,
-57.9339625
],
[
10.49586017,
32.94882731,
29.36336202
],
[
-9.43143157,
-6.0233369,
-39.73872446
],
[
-25.28848908,
-5.96183209,
8.35085518
],
[
-30.09091721,
5.68969592,
13.94877335
],
[
28.26351073,
-5.59957616,
13.62589964
],
[
33.52428255,
8.05556103,
6.73370945
],
[
-11.55493684,
-12.65722981,
-10.48861214
],
[
-23.43984846,
-8.14004885,
-13.17728784
],
[
-3.99100093,
-18.76517317,
-19.23162558
],
[
2.79690898,
28.77963698,
22.86367975
],
[
-11.14468601,
-18.33502483,
-34.71568791
],
[
6.95758487,
21.49731034,
21.48195332
],
[
42.55035371,
-15.64414529,
-31.28681408
],
[
-22.36067864,
-0.67794447,
9.13294715
],
[
10.31776165,
12.36782638,
-2.3366556
],
[
7.25287222,
-24.19974792,
53.0999248
],
[
-11.37283634,
-24.97494153,
12.56333883
],
[
-13.89637075,
20.01342366,
-29.98533567
],
[
-2.12801093,
-16.62021716,
15.58154903
],
[
21.69777635,
32.52796322,
-7.06258599
],
[
3.22188035,
3.72986985,
25.89998226
],
[
-0.02868488,
5.41029757,
-5.76393402
]
] |
[] | null | null | null | null | null | null | 66.736131
| 33.921257
| null |
CO_8235826109098981544726441
|
8235826109098981544726441756521044992076541190458578265995021875273322107345854473226335339566985121643625198319476733240679604811778592867740477163482734
|
431734061949196892965348695542400007722714302626015592205986573720922605502637036689553397192348697044922757842475452436978024304406796989996810180364571
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44423401,
6.93622102,
2.22255101
],
[
4.45220602,
2.42433201,
2.40727203
],
[
1.484142,
6.90371599,
2.21379202
],
[
1.452411,
2.25349301,
2.421059
],
[
2.97808701,
4.63671398,
0.03972899
],
[
3.01620698,
0.06835901,
0.01983399
],
[
5.91717402,
4.66444599,
4.53603198
],
[
5.89262199,
9.258805,
0.01608
],
[
4.54152198,
5.54015502,
0.92494802
],
[
4.494105,
0.94655099,
1.01829203
],
[
1.51076898,
5.57575902,
0.92733699
],
[
1.48764198,
0.80036397,
0.96713498
],
[
4.42479702,
8.44288898,
3.83224502
],
[
4.43863998,
3.77759101,
3.70525402
],
[
1.35280301,
8.44191598,
3.80040998
],
[
1.58563603,
3.81326698,
3.71183899
],
[
2.9451,
6.03847499,
3.211939
],
[
2.97118198,
1.44770799,
3.1181
],
[
0.04108802,
6.13863703,
3.24224499
],
[
0.02941199,
1.496221,
3.414186
],
[
3.00687901,
7.89733401,
1.38564603
],
[
2.90127301,
3.15589702,
1.36782498
],
[
5.890288,
7.759663,
1.31653299
],
[
0.00225599,
3.23109199,
1.43299702
]
] |
[
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_97"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2315666542921519806813752
|
2315666542921519806813752140414168486027690005992349426247478842041791870238671178778403513714913779996622878508550803460263888407066506983083924406072583
| 2025-04-16T17:47:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.226519
|
[
[
39.34124883,
-37.91932167,
-3.94006067
],
[
18.21365252,
86.47847405,
15.35824723
],
[
-28.60980119,
4.37736614,
0.91088019
],
[
-52.35128243,
62.89875471,
-17.638932
],
[
66.43991958,
58.26472097,
-16.3924867
],
[
-71.08361499,
-104.02755895,
-9.23790609
],
[
-70.34446667,
35.96065671,
-7.6353824
],
[
73.57577087,
-92.88170475,
3.6996527
],
[
0.76856084,
-20.32729312,
-24.37480312
],
[
33.85318711,
14.26408393,
-8.67584893
],
[
-0.71071514,
20.56485342,
3.65785655
],
[
-54.97741819,
-15.62816567,
-37.31807086
],
[
47.32146643,
77.53630266,
18.63777
],
[
-19.24323259,
-15.68080583,
2.93889962
],
[
-71.38099408,
-15.97335054,
9.53925206
],
[
4.81735847,
1.07322305,
8.36651316
],
[
-30.76644803,
-2.73174533,
1.47521141
],
[
69.52029882,
-1.95026915,
30.79690301
],
[
49.75374094,
-35.34154462,
-0.94549117
],
[
-35.95236622,
-40.05672869,
77.4959411
],
[
20.29641119,
3.3894633,
3.28251031
],
[
25.17639395,
16.984733,
-56.09445919
],
[
0.73232697,
21.46993378,
-12.57693282
],
[
-14.3900038,
-20.7440853,
18.67074394
]
] |
[] | null | null | null | null | null | null | 126.332705
| 59.768153
| null |
CO_4823543296257603091730204
|
4823543296257603091730204667839117281168339705427758906269493856961360618059482859393218079629711539377327934227583971933730465724954386541756472587732319
|
6957119384048671956783260746748870933716635568355304948476913172766511431014547946258236871028446594075374450820874269777287509419624452441218519052874285
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.378006,
7.06020101,
2.19086398
],
[
4.37404802,
2.180676,
2.45101498
],
[
1.51961402,
6.96021201,
2.54402101
],
[
1.53084702,
2.31719902,
2.183373
],
[
2.88696602,
4.51016199,
0.065213
],
[
3.04187699,
0.16057201,
4.54689699
],
[
0.09554602,
4.60806502,
0.03275602
],
[
5.81543599,
0.40494501,
4.55703502
],
[
4.41703298,
5.47835902,
1.01206297
],
[
4.409191,
0.985038,
0.87083499
],
[
1.53593602,
5.31498301,
0.99763099
],
[
1.62298102,
1.030523,
0.816506
],
[
4.366385,
8.30944001,
3.79758402
],
[
4.582951,
3.51588598,
3.75126799
],
[
1.84757501,
8.41411899,
3.68376201
],
[
1.47792501,
3.62958897,
3.74008701
],
[
3.02578397,
5.94858799,
3.31358099
],
[
2.78384302,
1.27857997,
3.04082298
],
[
5.77383101,
6.20996102,
3.41150302
],
[
0.09160799,
1.263771,
2.88483603
],
[
2.81666403,
7.81503298,
1.420632
],
[
3.01756098,
3.23639202,
1.66884401
],
[
0.004517,
7.82294,
1.49085101
],
[
0.03134698,
3.19435,
1.339019
]
] |
[
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_223"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2316869648454123109832775
|
2316869648454123109832775667227385738038131783540397524175763551035564661373465848585412182347416149794027628238445513463143529740374383365224004604533051
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.957628
|
[
[
-15.63681998,
34.29478165,
-11.88733943
],
[
40.13793509,
-10.62852466,
9.42925574
],
[
8.55868813,
-6.01613785,
-23.2598329
],
[
-42.40823028,
-45.44550532,
-4.39409434
],
[
5.22501361,
29.75009106,
-2.36876857
],
[
-35.6236505,
-20.49124499,
-7.72373913
],
[
36.06240444,
-6.53011631,
-2.47983538
],
[
0.09667525,
32.03069909,
4.12637975
],
[
-44.14258579,
48.20782454,
38.67666733
],
[
38.38030268,
27.00402438,
33.41985531
],
[
12.28133091,
-22.75849686,
-12.09194021
],
[
19.93214026,
-15.86042274,
-22.67192438
],
[
-23.46300644,
-27.81308691,
31.35622462
],
[
-37.09031237,
-51.66368309,
-61.51690937
],
[
33.1477752,
-20.05666092,
7.85315022
],
[
19.49086763,
33.43057388,
-27.1424536
],
[
27.66971121,
12.9046409,
-23.88874708
],
[
25.57775944,
24.10175046,
12.41021737
],
[
-19.93308477,
38.05474267,
-5.97159907
],
[
1.52729891,
-32.72931769,
5.83501669
],
[
-11.58108916,
-11.5292463,
49.6552466
],
[
-26.64588907,
-21.15634433,
-4.90034204
],
[
-11.5632276,
12.89965251,
17.53551213
]
] |
[] | null | null | null | null | null | null | 88.482527
| 43.242471
| null |
CO_3983337628855484597587844
|
3983337628855484597587844378748976852028058956394548020436258596437505433313235710673338709747905305686089837319996102714486899513473482581187109725616579
|
8596444845369229068000549101138015662856599987885004272242565794121243640110018821421605928930451094375454260972406998255408405474893849747164260912748968
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.54633998,
7.060822,
2.17212201
],
[
4.46404599,
2.20161798,
2.38842702
],
[
1.395092,
7.01751302,
2.38345402
],
[
1.52568802,
2.45344899,
2.32730599
],
[
2.90718498,
4.432513,
0.09834902
],
[
3.00879098,
0.05954101,
0.03221398
],
[
5.85959398,
4.71092802,
0.04598402
],
[
0.05268801,
9.27889299,
4.575553
],
[
4.47238302,
5.56580599,
0.79387298
],
[
4.33999102,
0.866107,
0.86660998
],
[
1.56008999,
5.66674898,
0.88685599
],
[
1.41567398,
0.97785198,
0.94455599
],
[
4.521553,
8.519075,
3.52098699
],
[
4.49757402,
3.80965799,
3.87513801
],
[
1.382809,
8.36561498,
3.71305499
],
[
1.41988797,
3.551105,
3.92984901
],
[
2.86301598,
1.43798001,
3.32128602
],
[
5.79207599,
5.89031901,
3.05701501
],
[
0.05966997,
1.29579998,
3.167691
],
[
2.96933801,
7.94552698,
1.44309203
],
[
3.08372798,
3.167136,
1.331018
],
[
0.13561998,
7.97877699,
1.42648501
],
[
5.90860299,
3.19216598,
1.42971601
]
] |
[
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_1040"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2333788296613883825580858
|
2333788296613883825580858703123505417988332567952810604178307001520481401657899741694200656169879496359034390830823037509277421325481647004477990531133619
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.716083
|
[
[
0.05326302,
-0.05177973,
-0.01476218
],
[
-0.05326302,
0.05177973,
0.01476218
],
[
0.01353794,
0.08141619,
46.22325245
],
[
-0.01353794,
-0.08141619,
-46.22325245
],
[
0.08238193,
0.0127752,
46.22575725
],
[
-0.08238193,
-0.0127752,
-46.22575725
]
] |
[] | null | null | null | null | null | null | 46.225832
| 30.841632
| null |
CO_7879659344681553526620344
|
7879659344681553526620344283616030615636039619042422617928168306010776663914095664463058093871406177306018941468568335197101714905923515493808339035122274
|
10587497177645729189781305287455617581088029398985713045868182556674884822423136096583907467141974233592205606820846391377690599876583055460796716412495827
|
[
[
3.5179121,
0,
0
],
[
-0.00000783,
3.5179121,
0
],
[
-1.75898364,
-1.75898755,
4.48963823
]
] |
[
[
-0.00015492,
2.63856731,
1.12240943
],
[
1.75907545,
-0.87964287,
3.3672285
],
[
0.00003514,
0.87947205,
0.73132533
],
[
1.75888529,
0.8794523,
3.75831265
],
[
-0.00001987,
-0.87945678,
2.9761444
],
[
1.75894025,
2.63838107,
1.51349359
]
] |
[
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_7254"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2336341676296979490286796
|
2336341676296979490286796052750665740650994349523452928534675396277357697992058845410971891805837807700304141918791685655671825979514082949197019286518742
| 2025-04-16T17:47:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.697624
|
[
[
20.45955162,
9.27461589,
-8.43875721
],
[
8.92491121,
15.4889876,
18.26837081
],
[
-18.62471507,
-1.2417018,
-13.74212981
],
[
-9.93913426,
1.91090081,
5.22751134
],
[
32.73541848,
-31.83835595,
-9.08396584
],
[
3.40481325,
-2.03819213,
0.36675452
],
[
-38.75639043,
-14.46598397,
-25.33884865
],
[
-13.42739285,
16.90758463,
14.54678465
],
[
-28.758977,
-1.94679888,
-19.41180903
],
[
21.24996918,
-9.60479367,
5.54084202
],
[
1.28074824,
0.85383207,
-13.73667964
],
[
-13.86245258,
13.81901232,
9.19317847
],
[
-3.12073427,
7.46748461,
8.65982714
],
[
-19.22329291,
15.56489784,
-18.10606306
],
[
33.3012885,
7.76053273,
-4.70277269
],
[
29.35226577,
25.82612892,
1.84207777
],
[
5.11911016,
-11.77292154,
-0.91953478
],
[
2.13677735,
17.71979553,
-6.11568853
],
[
3.24991461,
-8.04653583,
-0.36883265
],
[
-12.21344558,
-16.66120186,
13.4392026
],
[
4.58371607,
-38.83521828,
25.58496556
],
[
4.74232988,
30.52718049,
-15.19912266
],
[
-12.61428616,
-26.66927072,
32.49467472
]
] |
[] | null | null | null | null | null | null | 48.511645
| 26.507214
| null |
CO_1843513320180263170922682
|
1843513320180263170922682752069404172702404643049264061884009398378319735704861129289677678586982408905090875130968953324784235672194471161082033879845374
|
5186791235488415941307224808474493542565710147501594952825845688046680037527033435654332355152611384265490646189682734496696620441124159158436601614154298
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.44647302,
6.907455,
2.34862702
],
[
4.41967903,
2.33757298,
2.28255998
],
[
1.43903101,
7.03695197,
2.33397098
],
[
1.47789802,
2.35396901,
2.296396
],
[
2.88698999,
4.662569,
0.06665898
],
[
2.974845,
0.01657399,
0.03490099
],
[
0.02178602,
4.690055,
0.05373298
],
[
5.92821599,
9.24292598,
4.53020902
],
[
4.552932,
5.53021501,
1.06040601
],
[
4.33267303,
1.02002101,
0.78804102
],
[
1.58210001,
5.64015401,
0.93322699
],
[
1.52085399,
0.84106802,
0.84538902
],
[
4.46458802,
8.28018598,
3.76313199
],
[
4.55150301,
3.68563398,
3.80298501
],
[
1.34779202,
8.26498203,
3.78460499
],
[
1.48508298,
3.67737802,
3.76290597
],
[
2.98247002,
1.43998501,
3.14638701
],
[
0.10485398,
5.95877502,
3.24696398
],
[
5.91927401,
1.39544898,
3.14336599
],
[
3.05035801,
7.905478,
1.45850902
],
[
2.96233102,
3.41674103,
1.41277297
],
[
5.90662302,
7.79295301,
1.46998
],
[
0.15076397,
3.28253199,
1.31699401
]
] |
[
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_915"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2334323958343172053354838
|
2334323958343172053354838982514156218032208368227150633923255434655440076193878398953772193609494972882175496661076141663165341055490015763978488301428629
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.495883
|
[
[
-15.96651504,
-13.18898574,
-20.22777727
],
[
-32.15126676,
2.22247526,
11.90802063
],
[
-13.19690561,
-2.66562302,
-10.33078883
],
[
3.82727981,
-11.69477942,
30.11629291
],
[
27.62591421,
-8.55339905,
-11.44979585
],
[
28.63435811,
-22.1870787,
-13.20700838
],
[
18.65570176,
-22.314139,
-16.88971601
],
[
34.0149354,
35.81027762,
-14.73455927
],
[
-9.49907907,
-7.44875528,
-15.96197455
],
[
0.19669478,
-1.53975954,
8.45148343
],
[
3.83312155,
19.223454,
35.00773574
],
[
-2.53078271,
4.87293718,
8.31520201
],
[
8.74472067,
-14.28736762,
-7.49734502
],
[
8.13082065,
-0.9840059,
-6.84489517
],
[
2.72423825,
52.55463094,
-15.73748333
],
[
9.64224498,
-4.00778518,
0.44663871
],
[
-24.59194834,
-5.26274492,
-20.64983077
],
[
2.96836112,
-44.95051497,
6.92362479
],
[
-6.50956083,
2.83710999,
-12.4466262
],
[
-14.76033362,
34.44336262,
0.35641419
],
[
2.58717314,
-13.74464142,
-27.29494566
],
[
-3.5710672,
-36.4374987,
21.28437009
],
[
10.48206345,
45.24715935,
-23.00722335
],
[
0.04339835,
39.50877601,
34.79848236
],
[
-7.18281787,
40.06597077,
55.84643231
],
[
-11.09252831,
27.8178236,
-36.40907968
],
[
6.69094784,
-14.70562948,
45.33697135
],
[
9.33138401,
-6.04883859,
-19.86251285
],
[
7.16273151,
24.6584625,
-1.98705595
],
[
-3.69785457,
12.30332043,
-58.04650552
],
[
-1.9095435,
23.7867267,
41.39327252
],
[
4.47923986,
-11.53377291,
-15.81209913
],
[
15.04420987,
5.93328707,
13.62917399
],
[
-13.1824512,
-2.03379831,
-5.39833381
],
[
28.98389489,
-14.49138771,
13.47060209
],
[
-6.63204581,
-24.34546053,
-24.01342176
],
[
5.16358581,
19.10504093,
-10.89150964
],
[
17.13953394,
1.70261316,
-40.74101178
],
[
-17.3939204,
-20.84332849,
10.54069283
],
[
-9.61758983,
-28.38468711,
15.90692727
],
[
2.5698501,
-12.33145945,
40.33836599
],
[
13.9641584,
-3.83920847,
-16.12439441
],
[
-42.25722151,
-54.15031886,
38.83393799
],
[
8.41495568,
-5.72250877,
17.26842721
],
[
-30.31941747,
8.79032288,
-11.40890938
],
[
-14.99267477,
6.81374739,
6.80172077
]
] |
[] | null | null | null | null | null | null | 78.905035
| 33.43421
| null |
CO_3094192974794312321031678
|
3094192974794312321031678535441328384186313569773189728149317085199306601166331891459227586566513392702386434332652425315718710225852564697991493547274481
|
4409450131153755027195839151819306768089698976040133462637239868917684511339267207024441906755125082222984822445504065785683232349665325252807015420665697
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.558325,
6.95492098,
7.00169797
],
[
4.50109199,
6.93024502,
2.29938501
],
[
4.465333,
2.35660299,
6.98168502
],
[
4.326381,
2.437537,
2.10057899
],
[
1.526452,
7.016594,
6.95058802
],
[
1.44879698,
7.08673898,
2.375828
],
[
1.47627599,
2.37078002,
6.993711
],
[
1.27881498,
2.01673001,
2.53147098
],
[
2.95928301,
4.69473398,
4.74022402
],
[
2.90990098,
4.81203998,
9.04886398
],
[
2.97685598,
9.224757,
4.60566398
],
[
2.91464098,
9.15063598,
9.15073103
],
[
5.90705202,
4.63799099,
4.650792
],
[
5.901821,
4.72424001,
0.02296598
],
[
5.898473,
9.13397198,
4.840893
],
[
5.88723798,
0.07162901,
9.26887598
],
[
4.57819698,
5.544347,
5.66024402
],
[
4.46172999,
5.80835501,
0.74617199
],
[
4.55814497,
0.940207,
5.579143
],
[
4.470658,
0.78144599,
0.95532401
],
[
1.51047,
5.623838,
5.62075401
],
[
1.503327,
5.745028,
0.732994
],
[
1.49513698,
0.72298699,
5.66599702
],
[
1.50363303,
0.74710599,
0.85129199
],
[
4.54791899,
8.32535401,
8.21578902
],
[
4.505639,
8.18909198,
3.97123798
],
[
4.44251498,
3.913455,
8.16400601
],
[
4.42094799,
3.76599103,
3.76660101
],
[
1.44036999,
8.21474199,
8.44755903
],
[
1.53514902,
8.20856602,
3.96654301
],
[
1.54096399,
3.72640402,
8.33213599
],
[
1.47071,
3.73020002,
3.811607
],
[
2.98156698,
6.04472098,
7.713342
],
[
3.02303601,
6.068961,
3.20969699
],
[
2.94598098,
1.43204598,
7.86378402
],
[
2.99130501,
1.569318,
3.292627
],
[
0.06886797,
5.98418802,
7.85238602
],
[
5.90121202,
6.098123,
3.34562802
],
[
0.02474301,
1.53216399,
7.96239498
],
[
3.08467299,
8.01270497,
6.09779798
],
[
2.95874103,
7.91551199,
1.30022401
],
[
2.94122701,
3.28890699,
6.11008998
],
[
0.17410101,
7.98692399,
6.138136
],
[
0.001927,
7.94273102,
1.462807
],
[
0.11639402,
3.19265499,
6.05576401
],
[
0.08973798,
3.09666499,
1.42877799
]
] |
[
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_7407"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2334124235035445584613586
|
233412423503544558461358605827690855725387562573869276964762789576451544987873502010360459984603948344436968468652688202993460179666829605567950734818311
| 2025-04-16T19:56:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.088687
|
[
[
12.47240055,
44.07756881,
1.65669612
],
[
13.96426316,
-31.46531152,
-13.80053497
],
[
-22.16739099,
-24.83756866,
-35.92084782
],
[
-13.73343333,
1.74799114,
59.92344625
],
[
7.06914856,
27.62152746,
13.7252895
],
[
-16.20494311,
-12.95501462,
-11.10266591
],
[
-42.21069602,
-11.04439355,
43.61174607
],
[
16.618594,
10.250177,
25.87525037
],
[
6.25155036,
16.62690572,
1.17222814
],
[
2.67829346,
25.46884043,
-26.2628401
],
[
12.87550132,
-17.9098159,
31.35621074
],
[
5.56023584,
20.60670535,
-3.79899358
],
[
10.05785509,
-33.14541025,
12.83988978
],
[
14.47891319,
-18.73720884,
-63.93079033
],
[
-3.69946385,
-1.29859591,
30.60050919
],
[
1.77065931,
-12.35851437,
16.61991647
],
[
16.62601727,
-15.86191284,
-23.98081898
],
[
7.94512416,
12.4274283,
-21.36898362
],
[
-69.57195991,
36.94728633,
18.6461307
],
[
-11.56721543,
1.77460523,
32.17163312
],
[
34.47260016,
-1.21012027,
-39.88426211
],
[
44.18398301,
-8.2590075,
-8.79925011
],
[
-27.87003,
-8.46616887,
-39.34895183
]
] |
[] | null | null | null | null | null | null | 80.950835
| 40.686592
| null |
CO_9534773410421866299672435
|
9534773410421866299672435357732873432394834438647572557779822224192620494805918154284098258015373131695848734942933489965179271474969713121301201873487618
|
716824797394362274352032815666881773508750608830855816072709068767425527967833286871221729000051208652561365851825637873068353515916564504451559870304848
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79281698,
6.476212,
1.26515999
],
[
3.71971998,
2.819959,
1.21261999
],
[
0.076942,
6.78059401,
1.30770102
],
[
-0.06013401,
2.96664498,
0.989807
],
[
5.63558224,
2.94873122,
3.61925779
],
[
5.75406921,
-0.98227178,
3.6119488
],
[
2.07969522,
2.83158624,
3.6241738
],
[
1.91466024,
-1.06046179,
3.67839579
],
[
3.53997201,
4.65940098,
0.81271899
],
[
3.73720701,
0.85563701,
0.92775101
],
[
-0.00552599,
4.90576701,
0.66422
],
[
-0.07060399,
0.98262299,
0.76442099
],
[
5.81690821,
4.86003123,
3.89024782
],
[
5.78183921,
1.05676623,
4.0793618
],
[
1.85003722,
4.6695452,
3.99514081
],
[
1.79541924,
0.92354421,
4.06007483
],
[
3.80771924,
3.02101921,
3.44155483
],
[
3.82104022,
-1.1215198,
3.29260583
],
[
0.15225324,
6.32488821,
3.13472379
],
[
5.71234099,
6.61747698,
1.504466
],
[
5.629688,
2.92699701,
1.71559301
],
[
1.87680099,
6.79359299,
1.679168
],
[
1.77130802,
2.890525,
1.844567
]
] |
[
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_6248"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2334475893622262847215502
|
2334475893622262847215502084918272559764801046984130448125162154046528592451944423697076687072027552773553856076596808749401244493717879506570552006622703
| 2025-04-16T15:44:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.509974
|
[
[
-16.83032416,
16.52725,
24.23903245
],
[
10.27553175,
-1.25754835,
-1.41765961
],
[
21.37963905,
11.93683857,
-21.44275287
],
[
-1.46880259,
-25.70964024,
8.28788123
],
[
15.69900344,
4.61079167,
-5.31572821
],
[
-14.08995936,
-6.95355513,
13.84304487
],
[
-11.9634875,
-10.88231655,
-16.37477889
],
[
8.04678781,
9.77030584,
-53.53137466
],
[
12.99611796,
-10.50713847,
30.36660773
],
[
4.61606007,
1.84796876,
58.91281918
],
[
-1.19542803,
-17.69370634,
-9.4479848
],
[
8.90116574,
-8.66990895,
-25.91910342
],
[
4.07352952,
24.83243332,
27.41319764
],
[
-7.63689372,
16.88646969,
25.61346867
],
[
-0.09373697,
6.88278022,
-3.84715637
],
[
13.56923629,
8.29663377,
-31.34425405
],
[
-16.96531114,
-21.91914016,
3.2165559
],
[
-23.08353251,
1.28682808,
-20.1559599
],
[
50.92313556,
15.41675035,
-17.96084705
],
[
10.25421408,
-1.04618228,
22.69087738
],
[
-43.47202948,
-2.17246563,
3.28031354
],
[
-35.66392852,
0.71468229,
-4.06520393
],
[
45.69806589,
-1.0824654,
4.73733441
],
[
-33.96905347,
-11.11566534,
-11.77832272
]
] |
[] | null | null | null | null | null | null | 59.122274
| 32.388075
| null |
CO_9963945423580168448677282
|
996394542358016844867728217556831495973428504628339386631660892432080386977200142200005940864346792546736722337245132851198196617553078203873382637980171
|
5298630978317121515373982877762685930409111887399428412749941791817472776769874121628828404553845622319859838530455692849241569977747697818201338904477035
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81369598,
6.57056298,
1.20110202
],
[
3.78694697,
2.84886398,
1.221839
],
[
-0.010044,
6.68424502,
1.231086
],
[
-0.03113801,
2.90812501,
1.20278099
],
[
5.70068824,
2.86703022,
3.6697448
],
[
5.74207223,
-0.94381176,
3.62409283
],
[
1.91960921,
2.85416422,
3.64233283
],
[
1.89581824,
-0.99107676,
3.7099638
],
[
3.68606499,
4.77282001,
0.71700702
],
[
3.73776799,
0.90415098,
0.67490102
],
[
0.025734,
4.781042,
0.79248998
],
[
-0.02860002,
0.98185399,
0.84180601
],
[
5.73585022,
4.71162421,
3.91962981
],
[
5.72900123,
0.89527123,
3.96852383
],
[
1.86073723,
4.70734623,
4.0454118
],
[
1.83224622,
0.93443421,
4.16711183
],
[
3.8437542,
2.97006722,
3.2243598
],
[
3.83342821,
-1.00142778,
3.24890881
],
[
-0.07595577,
2.69641924,
3.23175384
],
[
-0.00873677,
-0.9772148,
3.14842382
],
[
5.73805398,
6.65185101,
1.574769
],
[
5.76560501,
2.903539,
1.57753602
],
[
1.83787,
6.681584,
1.607999
],
[
1.98651102,
2.94444297,
1.70028699
]
] |
[
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_5270"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2334222026422031058844834
|
2334222026422031058844834643760011169389022603082600549709806954865973364473771468040043171964345201257009513156074824029351656749763281030008259045488773
| 2025-04-16T21:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.838437
|
[
[
12.94877369,
-16.59391817,
25.82068583
],
[
-12.94877369,
16.59391817,
-25.82068583
],
[
12.95955511,
16.59316931,
-25.82634607
],
[
-12.95955511,
-16.59316931,
25.82634607
],
[
12.94877369,
-16.59391817,
-25.82068583
],
[
-12.94877369,
16.59391817,
25.82068583
],
[
-12.95955511,
-16.59316931,
-25.82634607
],
[
12.95955511,
16.59316931,
25.82634607
],
[
23.28585923,
35.05075613,
-28.08901527
],
[
-23.28585923,
-35.05075613,
28.08901527
],
[
-23.28490085,
35.05545064,
-28.10328083
],
[
23.28490085,
-35.05545064,
28.10328083
],
[
-23.28585923,
-35.05075613,
-28.08901527
],
[
23.28585923,
35.05075613,
28.08901527
],
[
23.28490085,
-35.05545064,
-28.10328083
],
[
-23.28490085,
35.05545064,
28.10328083
],
[
-36.00355846,
7.18303474,
2.7671468
],
[
36.00355846,
-7.18303474,
-2.7671468
],
[
-36.00406894,
-7.17725586,
-2.7698263
],
[
36.00406894,
7.17725586,
2.7698263
],
[
-36.00355846,
7.18303474,
-2.7671468
],
[
36.00355846,
-7.18303474,
2.7671468
],
[
36.00406894,
7.17725586,
-2.7698263
],
[
-36.00406894,
-7.17725586,
2.7698263
]
] |
[] | null | null | null | null | null | null | 50.604996
| 40.244491
| null |
CO_7676727262299844687427497
|
7676727262299844687427497472800778292107631846532083847729384835026670723167477859017836570985172432585126804962015970410614314305500751276984838249517647
|
388813019623228983108832668129192012198974866985485387532564789373327230377763089164303145576036153137135507302526149103746936900125628394139971185055935
|
[
[
6.99373551,
0,
0
],
[
0.00002955,
5.50168013,
0
],
[
0,
0,
11.13510432
]
] |
[
[
2.53491027,
3.26029059,
4.13104428
],
[
4.45885485,
2.24138972,
7.0040601
],
[
6.03165724,
2.24139164,
1.43646342
],
[
0.96210788,
3.26028893,
9.69864109
],
[
2.53489562,
0.50945065,
1.43650806
],
[
4.45886949,
4.99222985,
9.69859644
],
[
0.96209323,
0.50944855,
7.00401545
],
[
6.03167189,
4.99223195,
4.13108893
],
[
2.21357189,
1.93723514,
5.6821585
],
[
4.78019329,
3.56444518,
5.45294588
],
[
1.28335763,
1.93725733,
0.11464216
],
[
5.71040761,
3.56442305,
11.02046191
],
[
4.78017864,
0.81360505,
0.11460604
],
[
2.21358654,
4.68807526,
11.02049803
],
[
5.71039296,
0.81358292,
5.68219463
],
[
1.28337216,
4.68809746,
5.45290975
],
[
0.25411657,
3.34643372,
3.00786947
],
[
6.73964861,
2.15524659,
8.12723491
],
[
3.75099186,
2.15519528,
2.55971813
],
[
3.24277332,
3.3464851,
8.57538607
],
[
0.25410192,
0.59559366,
2.55968256
],
[
6.73966326,
4.90608672,
8.57542163
],
[
3.24275867,
0.59564497,
8.12727041
],
[
3.75100651,
4.90603535,
3.00783391
]
] |
[
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_3984"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2328195126772055871809779
|
2328195126772055871809779134516268524269115522984897220125443635584453660784879093344324390931937923852313293359545187552263267004523093276961775665629159
| 2025-04-16T16:21:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.261133
|
[
[
0.03913759,
-0.03913759,
0
],
[
-0.03913759,
0.03913759,
0
],
[
-0.00358211,
0.0086124,
8.59248059
],
[
0.00358211,
-0.0086124,
-8.59248059
],
[
0.0086124,
-0.00358211,
8.59248059
],
[
-0.0086124,
0.00358211,
-8.59248059
]
] |
[] | null | null | null | null | null | null | 8.592486
| 5.746773
| null |
CO_1325071625246065269435953
|
13250716252460652694359539962555397213897184766436139138150788595605623060791246880102433425971846888422037473762234297295526730104406482729177244438136146
|
9553456817821605964771186793036601043145580472734262918822789969509108909584477986093449638578737748761452818132527075244505977926615335139735152522452631
|
[
[
3.71270148,
0,
0
],
[
0.37033567,
3.69418513,
0
],
[
-2.04155151,
-1.84712236,
4.74418198
]
] |
[
[
0.27760949,
2.77077938,
1.18604526
],
[
1.76387583,
-0.9237169,
3.55813615
],
[
0.09262306,
0.92354044,
0.7727884
],
[
1.94886216,
0.92352194,
3.97139312
],
[
-0.09260251,
-0.92352185,
3.14487929
],
[
2.13408767,
2.77058418,
1.59930223
]
] |
[
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_6428"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2328868750635077737967579
|
2328868750635077737967579917072112255516809235569683883985184872254750641699564024661820808828704744271856361040077100350987521505914896351930212498672515
| 2025-04-16T18:05:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.080634
|
[
[
41.59841208,
7.56693733,
-2.86455676
],
[
57.66498175,
4.59828233,
39.18858888
],
[
-44.64236153,
-4.37807282,
-48.12870309
],
[
-59.69614927,
10.16321268,
-28.92576947
],
[
-45.77517235,
-18.19281758,
-15.75927666
],
[
-45.30480912,
6.63942689,
-6.65940849
],
[
42.70624611,
16.35096349,
8.33175524
],
[
61.51968711,
-22.13434739,
17.40178422
],
[
-18.22488865,
-32.7699383,
-13.64123571
],
[
-19.91236874,
2.75947183,
-17.08407387
],
[
14.04842199,
-10.07528997,
21.73277182
],
[
11.63729074,
-7.94703413,
-0.78284055
],
[
23.46035469,
57.41640901,
17.27983122
],
[
24.84695767,
-22.40560191,
4.31856914
],
[
-30.97153834,
-3.66679087,
2.3032479
],
[
-24.88157545,
-23.23567463,
-20.69995958
],
[
-40.21095575,
-4.38148704,
-29.74118477
],
[
0.43946062,
5.60974886,
-1.0225628
],
[
71.50079221,
-11.01444225,
12.95613383
],
[
17.41527318,
10.80014469,
27.08616113
],
[
5.13236836,
14.69093016,
24.28164004
],
[
-13.75775949,
-9.69935596,
-2.74449958
],
[
-25.29640895,
26.38533869,
5.32806966
],
[
-3.29625832,
6.9199937,
7.84552423
]
] |
[] | null | null | null | null | null | null | 73.495188
| 41.327869
| null |
CO_3826699457758808538297541
|
3826699457758808538297541962883037950276199105519554795795293570832695595852349794795618071934469838451420280171718762828903314333932930193104945218984194
|
1439421180617994961227096893256353738067689864078358283973210104990588648015087978406357318546248403415234253601968786028623618861081095018708567267921625
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79100402,
6.68467302,
1.292182
],
[
3.77518199,
2.89179899,
1.16078602
],
[
0.06961501,
6.54289802,
1.26411999
],
[
0.10647099,
2.79380002,
1.18380898
],
[
5.7311272,
2.85033822,
3.6000068
],
[
5.66977323,
-1.06957877,
3.64489283
],
[
1.88214023,
2.96629022,
3.65494583
],
[
1.77312723,
-0.89375376,
3.6628248
],
[
3.82488099,
4.871884,
0.77508698
],
[
3.87143801,
0.98094201,
0.81705798
],
[
0.06675201,
4.74556601,
0.71063202
],
[
0.01072499,
0.88864101,
0.796797
],
[
5.4369772,
4.66441223,
4.02256881
],
[
5.6083992,
0.94855022,
4.05600879
],
[
2.11285622,
4.85639324,
4.02279783
],
[
1.93301221,
1.0553792,
4.1063418
],
[
3.81135924,
2.87586822,
3.28315679
],
[
3.78115624,
-0.84607378,
3.21163282
],
[
-0.09752578,
3.11377324,
3.12414882
],
[
-0.04848576,
-1.0707708,
3.17734383
],
[
5.69967698,
6.46744703,
1.60448902
],
[
5.69783,
2.90609302,
1.58326198
],
[
1.92817701,
6.442039,
1.65177101
],
[
1.91957502,
2.75231602,
1.61563101
]
] |
[
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_4954"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2328953055671552145325488
|
2328953055671552145325488957248554365255453805576966216095701312822889670740080169192920030244352169751963097136868725100136240307979378227657464125516372
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.754431
|
[
[
24.97301061,
-4.44556658,
4.13949101
],
[
27.23995444,
0.10479105,
16.98236125
],
[
-21.46470049,
16.21482873,
-20.16074529
],
[
-5.58375764,
-15.01653236,
-3.9689695
],
[
-17.5390243,
-13.53467456,
-0.48941419
],
[
-28.64217322,
13.86492228,
15.05094034
],
[
27.8468723,
-6.31534282,
1.43805372
],
[
25.31345906,
5.19554504,
12.74140252
],
[
-29.96969892,
5.32685929,
49.03510565
],
[
-23.41618708,
7.67402311,
2.38013068
],
[
20.11797688,
28.49452968,
34.16532838
],
[
7.83802423,
-25.66538147,
11.25505321
],
[
19.46344917,
20.51317165,
22.81128422
],
[
21.47884714,
10.52232052,
-11.38507983
],
[
-16.41647,
4.12992702,
-10.5621716
],
[
-29.45037533,
-9.02200633,
-19.1186488
],
[
-31.80739021,
-5.09311186,
-42.3643843
],
[
-7.996533,
-4.66476137,
-23.34872134
],
[
19.69800805,
8.15369862,
-36.24209809
],
[
30.25993474,
-21.05893437,
8.37324362
],
[
24.00222754,
2.90923513,
1.7877233
],
[
-16.08174465,
-7.32590676,
8.29940416
],
[
-19.86370226,
-10.96162005,
-20.81928206
]
] |
[] | null | null | null | null | null | null | 57.714815
| 31.950416
| null |
CO_1859724147888006083666379
|
1859724147888006083666379729816626153354052327494916096226272798828047544995319944724353338426276974353476599503131105771984950608897713792149473585007426
|
4444120879726693935699149050593498774708328879239754177054201268601807786462242719728992074838570152216650319593118431040538356878538699832776661781952287
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.76857198,
6.71511801,
1.249755
],
[
3.74677999,
2.91520498,
1.19437501
],
[
-0.00701202,
6.588447,
1.23693902
],
[
-0.03076599,
2.84813298,
1.11580299
],
[
5.6760072,
2.78040221,
3.58224481
],
[
5.71762424,
-1.07538877,
3.61073783
],
[
1.9942332,
2.92161723,
3.67240979
],
[
1.87062121,
-0.94355775,
3.66868681
],
[
4.09851299,
4.76983,
0.70288201
],
[
3.86327301,
0.97383299,
0.80919197
],
[
-0.18222399,
4.70090498,
0.69590798
],
[
0.02838798,
0.92302599,
0.73606502
],
[
5.68472323,
4.65188322,
3.9426188
],
[
5.59977922,
0.88602422,
4.03482884
],
[
1.89194922,
4.77167921,
4.12373882
],
[
2.00871123,
0.97970622,
4.11585482
],
[
3.85674424,
2.90992024,
3.3253038
],
[
3.7680482,
-0.99865775,
3.29770382
],
[
-0.02818779,
-1.06122179,
3.33482381
],
[
5.66045003,
6.850059,
1.64004799
],
[
5.72179998,
2.75595702,
1.648538
],
[
1.88506801,
6.66112198,
1.61668201
],
[
1.88980102,
3.07903101,
1.71694702
]
] |
[
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_6116"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8973065571288866650917977
|
8973065571288866650917977604488315140133280902212211646917154400235718890901727091064214821801571507902369143327842371174135030366534771793885772440276455
| 2025-04-16T20:03:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.560393
|
[
[
-53.83343411,
3.9083741,
-17.84165056
],
[
15.85423787,
-58.13804544,
29.50873858
],
[
61.8961316,
-36.29627079,
-34.03898863
],
[
-7.32676038,
1.15384195,
24.537174
],
[
-30.28915841,
6.85417915,
-22.14600311
],
[
32.27321975,
16.85351697,
16.24655721
],
[
27.9677899,
-19.50157205,
6.68860413
],
[
-40.90858086,
23.38431873,
21.49004109
],
[
14.5633591,
28.13284737,
11.20510617
],
[
0.48889663,
61.151498,
-10.41661272
],
[
-1.30588612,
34.31509195,
-4.3254324
],
[
-8.67510715,
19.1045582,
11.66723496
],
[
-6.92099426,
-28.61224995,
10.74537742
],
[
24.01428218,
30.54431441,
16.94525989
],
[
6.32522872,
-26.14989816,
-2.28892655
],
[
-17.73576126,
-10.73539356,
9.89204196
],
[
-9.74205471,
-24.65266946,
10.21821777
],
[
7.16066752,
-6.40369248,
-3.62271414
],
[
1.88847046,
7.47611116,
-29.69066411
],
[
-42.70726735,
41.66403071,
-56.48637989
],
[
1.63807891,
-52.91590726,
-4.68926958
],
[
25.37465584,
-11.13696913,
16.40228852
]
] |
[] | null | null | null | null | null | null | 82.161507
| 41.289095
| null |
CO_8297420168319094748775043
|
8297420168319094748775043695661476595782915710558619845791438464798009200181136137926524625557043336339270704209375967634579608104767336999806900974907502
|
5852572637374497871472977735914946345230562947776220925632494076326934750777725359822303557784365287875834244453309496898215903231847572417705171744840867
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.46588599,
7.00233399,
2.37092501
],
[
4.48418801,
2.45487501,
2.13681303
],
[
1.415523,
7.09771999,
2.670086
],
[
1.62725799,
2.39129399,
2.16461102
],
[
3.077209,
4.491885,
4.41721698
],
[
2.95059201,
9.22946302,
4.60711303
],
[
5.77604202,
4.658491,
4.55159799
],
[
5.92261602,
9.19735498,
0.280133
],
[
4.32869298,
5.39294701,
0.910335
],
[
4.32417301,
0.55788099,
1.11945198
],
[
1.53676301,
0.804029,
1.00981302
],
[
4.50432098,
8.33323499,
3.78316902
],
[
4.53626799,
3.95883999,
3.343094
],
[
1.32317998,
8.296241,
3.933497
],
[
1.45560299,
3.989074,
3.55592703
],
[
3.01466099,
6.113111,
3.32498402
],
[
3.037167,
1.646338,
3.317135
],
[
5.86432202,
6.110056,
3.29776002
],
[
2.83180701,
7.76204599,
1.54462902
],
[
3.10720001,
3.05216902,
1.21373099
],
[
0.049192,
8.11894599,
1.70435599
],
[
5.91536201,
3.15542298,
1.11166202
]
] |
[
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_560"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8973520047021850069052299
|
8973520047021850069052299088924482088421368969269912290729890806639732045467930752338253466884887590389959915888793586318496002332781696733680268880006581
| 2025-04-16T20:28:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,891.500488
|
[
[
-6.9352318,
11.08653256,
37.12596554
],
[
6.9352318,
-11.08653256,
-37.12596554
],
[
-6.90968113,
-11.08310419,
-37.1277917
],
[
6.90968113,
11.08310419,
37.1277917
],
[
-6.92163781,
11.09669818,
-37.11951509
],
[
6.92163781,
-11.09669818,
37.11951509
],
[
6.9030625,
11.10202944,
-37.11882936
],
[
-6.9030625,
-11.10202944,
37.11882936
],
[
130.54732542,
-3.7456745,
7.44954605
],
[
-130.54732542,
3.7456745,
-7.44954605
],
[
-130.5474163,
-3.75245394,
7.41401859
],
[
130.5474163,
3.75245394,
-7.41401859
],
[
-130.57738148,
3.7503271,
7.42816525
],
[
130.57738148,
-3.7503271,
-7.42816525
],
[
130.51251144,
3.76301142,
7.3993892
],
[
-130.51251144,
-3.76301142,
-7.3993892
],
[
-5.15719113,
4.75425853,
86.56165327
],
[
5.15719113,
-4.75425853,
-86.56165327
],
[
-5.13613932,
-4.75650429,
-86.60705955
],
[
5.13613932,
4.75650429,
86.60705955
],
[
-5.1507336,
4.76753062,
-86.60719234
],
[
5.1507336,
-4.76753062,
86.60719234
],
[
5.1278627,
4.76594229,
-86.53788685
],
[
-5.1278627,
-4.76594229,
86.53788685
]
] |
[] | null | null | null | null | null | null | 130.842253
| 85.676633
| null |
CO_8773733825895199666963083
|
8773733825895199666963083791686520608845282694535943200798476466640366258905716970039888931916911665059764196958296827703573643176987176538555688453850822
|
7178112377855093437058431718158004202293387444105522101984560546114673235665366834379115705960656730055278533932600043752254454039466205866336643426805678
|
[
[
8.03535576,
0,
0
],
[
0.00002498,
2.85068282,
0
],
[
0,
0,
12.78357329
]
] |
[
[
2.9124446,
1.6893119,
4.74261462
],
[
5.12293581,
1.16137064,
8.04095905
],
[
6.92998542,
1.16137156,
1.64912114
],
[
1.10539505,
1.68931109,
11.13445264
],
[
2.91243244,
0.26397055,
1.6491724
],
[
5.12294803,
2.58671211,
11.13440137
],
[
1.10538283,
0.26396957,
8.04090778
],
[
6.92999764,
2.58671308,
4.74266589
],
[
2.5432495,
1.00377379,
6.52335975
],
[
5.49213097,
1.84690881,
6.26021392
],
[
1.4744927,
1.00378537,
0.13161407
],
[
6.56088782,
1.84689723,
12.65195921
],
[
5.49211875,
0.42156734,
0.13157256
],
[
2.54326172,
2.4291152,
12.65200073
],
[
6.56087561,
0.42155582,
6.52340121
],
[
1.47450476,
2.42912678,
6.26017246
],
[
0.29195806,
1.73394688,
3.45316213
],
[
7.74342241,
1.11673566,
9.33041149
],
[
4.30964657,
1.11670924,
2.93866532
],
[
3.72573391,
1.73397336,
9.84490813
],
[
0.29194584,
0.30860547,
2.93862452
],
[
7.74343463,
2.54207713,
9.84494894
],
[
3.72572174,
0.3086319,
9.33045224
],
[
4.30965873,
2.54205065,
3.45312132
]
] |
[
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_4199"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8979822243764598568863442
|
8979822243764598568863442537744701256937003879152523916966423718180306729364145433960431570766391160307130535565840071082397780858267101762702315671496197
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.771358
|
[
[
-42.49243809,
5.85436154,
93.06672259
],
[
-5.28366394,
0.88011745,
-49.60006654
],
[
-23.78912647,
-5.64848046,
-60.86951784
],
[
-33.29692978,
23.64554069,
20.45140099
],
[
-31.58825093,
0.46621458,
-96.78209612
],
[
-14.10835262,
28.82705826,
61.57046627
],
[
-6.46979384,
-30.4449036,
-74.44770259
],
[
21.339739,
26.23789815,
59.8160244
],
[
-18.672332,
27.40550879,
-44.52022649
],
[
-5.00412545,
36.04545937,
-39.9022287
],
[
4.32847599,
-28.81261065,
48.69784065
],
[
-23.03029751,
-23.16738358,
-40.08603617
],
[
38.99529416,
-29.89121393,
6.75392179
],
[
12.35472927,
-16.02592784,
-24.72510264
],
[
26.19216996,
-6.36739548,
-7.71966042
],
[
14.48354484,
13.74426346,
-1.3656279
],
[
14.84128831,
41.55825297,
52.45909585
],
[
35.44081557,
27.26860449,
-4.57380922
],
[
-3.04731468,
-44.05599208,
10.49696577
],
[
12.17181025,
-17.3270076,
26.23337153
],
[
-18.88415278,
26.29367278,
-47.21736111
],
[
2.96371559,
-13.97316264,
65.83031515
],
[
42.55518836,
-42.51287438,
46.4333102
]
] |
[] | null | null | null | null | null | null | 102.47583
| 57.611518
| null |
CO_6906190681441352981269745
|
6906190681441352981269745876358710623365075551752933145420900379269425528651534078218842537472465853821874448272904118962902801641776016633345938660153278
|
3455173884825325386084449916368115666735393742330695020799694136151555972039249211772579504072404724608681632964557821654284346012960040343392107031192014
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.030559,
3.12822798,
3.32501302
],
[
3.32456502,
2.27894802,
5.93753602
],
[
4.36900099,
2.14599198,
1.49903802
],
[
0.84773799,
3.31503501,
7.80584303
],
[
1.94110899,
0.25994901,
1.42536999
],
[
3.317262,
5.23887801,
7.90392301
],
[
0.73515399,
0.53021698,
5.88708098
],
[
4.50946501,
4.80129298,
3.44116398
],
[
1.802498,
1.740177,
4.832259
],
[
3.63917899,
3.354084,
4.48068401
],
[
4.71206999,
3.15678799,
9.04127902
],
[
3.67412099,
0.81660702,
0.28478499
],
[
1.56255898,
5.066227,
9.01560001
],
[
4.16290899,
0.64349202,
4.88937199
],
[
0.86235899,
4.62694902,
4.52879903
],
[
0.284943,
3.31901897,
2.47035699
],
[
5.04797001,
2.02909799,
6.60434698
],
[
2.52652,
1.83991702,
2.16389801
],
[
2.52295102,
3.901493,
6.84683102
],
[
0.16604,
0.65531802,
2.07511397
],
[
5.109317,
4.81261001,
7.305071
],
[
2.33627999,
1.03042701,
6.94434902
],
[
2.83406702,
4.51213502,
2.20782898
]
] |
[
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_2841"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8975198193581574263131376
|
8975198193581574263131376330725199160704418212606486811799952917392401432394826099839427590647397524393148825281205614239451290820963921480323335719069589
| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.399773
|
[
[
-5.75098385,
23.07960754,
15.62810962
],
[
-1.67370433,
-28.08042381,
-6.14042749
],
[
24.89242681,
-13.43065305,
-35.20993648
],
[
-12.68536203,
34.2064388,
-5.49461014
],
[
-28.56826383,
-10.71270444,
-79.54988182
],
[
12.89444017,
4.98145048,
56.01566672
],
[
-5.47559428,
59.96932818,
-29.21705457
],
[
-8.32883083,
19.6002272,
16.45558664
],
[
-23.39583459,
-5.46393148,
22.00538392
],
[
-10.46284459,
0.17601359,
-2.96578665
],
[
-28.45427969,
-6.66050674,
31.65135087
],
[
47.82686732,
44.3608573,
-27.12709685
],
[
-36.41525748,
-40.99773516,
-10.81908381
],
[
3.35778408,
5.59674971,
10.576269
],
[
27.56990148,
-42.97722798,
22.92367323
],
[
25.34248681,
-37.65455243,
7.25000359
],
[
-33.42668374,
-25.62139535,
-16.48932985
],
[
10.37370445,
45.44913641,
33.29327067
],
[
0.35656793,
27.21004532,
-37.28469146
],
[
17.45194814,
8.26840359,
25.40344575
],
[
1.52254154,
-32.82941395,
3.43230899
],
[
23.04897759,
-28.46972052,
5.66283692
]
] |
[] | null | null | null | null | null | null | 85.200302
| 43.372015
| null |
CO_1512256716085780397137282
|
1512256716085780397137282775511141780058008503300201483576208791294254923321828461528479485756344657392517627188059847145991815518401776156487525614634058
|
2626176139574913844794949427726810049498642261333869063804358218725378128548820685526352745511961848345759663404032518213657571068769965939973759832982987
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.81032601,
3.35524798,
3.23055901
],
[
3.75994999,
2.41793997,
5.95609897
],
[
4.25860202,
2.290867,
1.20623298
],
[
0.90035699,
3.14933898,
8.21969102
],
[
1.76707402,
0.543877,
1.34637398
],
[
3.18796701,
4.99979303,
7.85266802
],
[
0.74302,
0.14217903,
6.06243301
],
[
4.38803999,
5.044659,
3.432583
],
[
3.45013603,
3.47979302,
4.40074099
],
[
0.92471502,
2.04942999,
0.37338498
],
[
4.41673601,
3.69472,
8.87934099
],
[
3.25873002,
0.713607,
0.21266798
],
[
1.55258197,
4.94498598,
8.80397202
],
[
4.319169,
0.85674098,
4.79185198
],
[
0.88598798,
4.85660602,
4.35842501
],
[
5.13981999,
3.586456,
2.36515698
],
[
0.29923899,
2.075128,
6.74087302
],
[
2.62242502,
1.88318398,
2.29559001
],
[
2.63528598,
3.13625999,
7.34139299
],
[
5.02244202,
0.633132,
1.98668899
],
[
2.51854001,
0.76171498,
6.51403002
],
[
2.574554,
4.81548001,
2.426101
]
] |
[
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_2000"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8981868124080094205558421
|
8981868124080094205558421135509969853823426388893642856519388572004144991714155639565741395207825550392461354022430787375581411906954956267316270630449048
| 2025-04-16T15:43:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.120769
|
[
[
0.54812766,
-11.27464976,
9.5270434
],
[
-0.54812766,
11.27464976,
-9.5270434
],
[
0.57878536,
11.27876358,
-9.52800886
],
[
-0.57878536,
-11.27876358,
9.52800886
],
[
0.54812766,
-11.27464976,
-9.5270434
],
[
-0.54812766,
11.27464976,
9.5270434
],
[
-0.57878536,
-11.27876358,
-9.52800886
],
[
0.57878536,
11.27876358,
9.52800886
],
[
19.43407856,
17.45237481,
1.15204382
],
[
-19.43407856,
-17.45237481,
-1.15204382
],
[
-19.43712896,
17.46328903,
1.13630204
],
[
19.43712896,
-17.46328903,
-1.13630204
],
[
-19.43407856,
-17.45237481,
1.15204382
],
[
19.43407856,
17.45237481,
-1.15204382
],
[
19.43712896,
-17.46328903,
1.13630204
],
[
-19.43712896,
17.46328903,
-1.13630204
],
[
6.74813584,
-3.98075121,
4.67542388
],
[
-6.74813584,
3.98075121,
-4.67542388
],
[
6.74793284,
3.98140891,
-4.68339981
],
[
-6.74793284,
-3.98140891,
4.68339981
],
[
6.74813584,
-3.98075121,
-4.67542388
],
[
-6.74813584,
3.98075121,
4.67542388
],
[
-6.74793284,
-3.98140891,
-4.68339981
],
[
6.74793284,
3.98140891,
4.68339981
]
] |
[] | null | null | null | null | null | null | 26.154534
| 16.683156
| null |
CO_8910125742366366878094526
|
8910125742366366878094526390001306124328363819375073649762895271292868650911562943501528065968337325049954441350194954922421212079369476043017182522079458
|
4478883946764937873679970683801397799068973042704678804538301962816415046572777423910422899183741947629417778405043543891928120006721598735659455938209504
|
[
[
5.46041889,
0,
0
],
[
0.00002993,
5.81153696,
0
],
[
0,
0,
9.77294914
]
] |
[
[
1.97915695,
3.44391142,
3.6256945
],
[
3.48129187,
2.36762559,
6.14725492
],
[
4.70927081,
2.36762759,
1.26074116
],
[
0.75117801,
3.44390965,
8.51220837
],
[
1.9791421,
0.53814306,
1.26078035
],
[
3.48130672,
5.27339412,
8.51216918
],
[
0.75116316,
0.53814089,
6.14721573
],
[
4.70928566,
5.27339629,
3.62573369
],
[
1.72826759,
2.04634101,
4.98706124
],
[
3.73218123,
3.76519606,
4.78588818
],
[
1.00199486,
2.04636442,
0.10061799
],
[
4.45845402,
3.76517265,
9.67233115
],
[
3.73216638,
0.85942752,
0.10058628
],
[
1.72828245,
4.95210949,
9.67236286
],
[
4.45843917,
0.85940412,
4.98709295
],
[
1.0020096,
4.95213295,
4.78585647
],
[
0.19840783,
3.53490623,
2.63991744
],
[
5.26204099,
2.27663078,
7.13303198
],
[
2.92862165,
2.27657662,
2.24658834
],
[
2.53182717,
3.53496039,
7.52636091
],
[
0.19839298,
0.62913769,
2.24655713
],
[
5.26205584,
5.18239932,
7.52639212
],
[
2.53181231,
0.62919186,
7.13306314
],
[
2.92863651,
5.18234516,
2.63988623
]
] |
[
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_4571"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8950366061431715235968141
|
8950366061431715235968141710692228583118660313969318450418457898944979580037857151723342529913483919937799695803762185547417489037462795800226323552236165
| 2025-04-16T20:11:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.298663
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.58759396,
-6.0808117,
-8.17102166
],
[
0.58759396,
6.0808117,
8.17102166
],
[
0.58904895,
6.08260983,
-8.17879459
],
[
-0.58904895,
-6.08260983,
8.17879459
]
] |
[] | null | null | null | null | null | null | 10.209692
| 6.804001
| null |
CO_1582663293563729980212819
|
158266329356372998021281927885698894080071932975722807201652890025934042113023738435403226139995043876996587709211116815784786151507339358675969120351391
|
9999651093198237791347107915244583991260682933378420689006143487155123033870351580503234859607866989242847547666760050569083297320827987476454426698977209
|
[
[
3.10902667,
0,
0
],
[
0.72662006,
4.81688215,
0
],
[
-0.00000456,
-0.00006323,
4.88521464
]
] |
[
[
1.9178208,
2.40840937,
2.44260727
],
[
0,
0,
0
],
[
1.69611985,
0.938727,
0.95205635
],
[
2.13952175,
3.87809174,
3.93315813
],
[
0.22169896,
1.46965675,
3.39466465
],
[
0.50491609,
3.3471621,
1.49054982
]
] |
[
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_1435"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8950214453593824001561359
|
8950214453593824001561359273427471378335292848533316349390567228383156536906299134318638594125612583472048970786684227562806031057914317382638216936505890
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.203211
|
[
[
81.17920819,
51.56234816,
-48.2232866
],
[
26.65027582,
-94.48003735,
80.37039028
],
[
-92.54443949,
20.88694344,
-6.82013499
],
[
-35.6774104,
13.29018788,
-26.53345815
],
[
-94.08180633,
1.15764774,
-61.60158603
],
[
-58.83230532,
15.21729905,
-12.27751097
],
[
167.66192885,
44.49162569,
-40.68454435
],
[
47.33561309,
-61.95668482,
18.88724535
],
[
-28.72706648,
73.81573121,
35.82807631
],
[
-56.83777059,
-17.72603619,
1.4825574
],
[
39.72428392,
-22.72183604,
35.2010653
],
[
25.35525493,
2.27736852,
39.01037144
],
[
44.73138984,
17.69126439,
-74.58964425
],
[
16.43666139,
-26.11179623,
-55.79724827
],
[
-28.30405433,
-4.23238116,
28.13227348
],
[
-42.75785795,
14.28326795,
-16.48489412
],
[
-11.77362114,
5.66439014,
22.54430434
],
[
-76.17689474,
0.03221121,
40.26740904
],
[
-0.88425222,
-4.69399919,
22.77326611
],
[
87.02003179,
-0.73926016,
1.35160016
],
[
25.32173568,
-3.62720565,
32.21936189
],
[
-34.81890478,
-24.08104124,
-15.05560682
]
] |
[] | null | null | null | null | null | null | 178.171994
| 73.130971
| null |
CO_1596370671616237034354402
|
1596370671616237034354402306394321309943936336725189987957716575453275488813897338262681256041988289459958103765917271875052026345899304249656839088894237
|
8552565643866832833696101127869567831075370276922762006918852475430108795017149388232305418871397220994726044171247042890450426446616209489446419193736513
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.71882699,
6.595065,
1.02650099
],
[
3.82089301,
3.01383102,
1.164812
],
[
0.19308799,
6.55679501,
1.19837401
],
[
-0.02472401,
2.85342798,
1.23765198
],
[
5.72135722,
2.86032221,
3.74841181
],
[
-1.44003576,
-0.94381779,
3.75316181
],
[
1.65871524,
2.49508624,
3.54558579
],
[
1.49984523,
-0.75692477,
3.75002284
],
[
4.00667402,
4.66739399,
0.434757
],
[
4.01218201,
1.06516999,
0.76353202
],
[
7.14883401,
4.84398499,
0.77115201
],
[
-0.18460301,
0.96470097,
0.72705398
],
[
5.55319723,
4.77818121,
4.25642081
],
[
5.79989321,
1.01673725,
4.27107081
],
[
1.92219625,
4.9313322,
3.97876679
],
[
2.47359222,
0.79952221,
3.8463178
],
[
3.88762321,
2.81633424,
3.10378983
],
[
-0.00099178,
2.40925925,
3.0925518
],
[
5.435752,
6.65227102,
1.978788
],
[
5.59393398,
3.02991198,
1.69555498
],
[
1.93864699,
6.59769803,
1.61014699
],
[
1.912894,
3.26555498,
1.716944
]
] |
[
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_5888"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8959274210555499189441421
|
8959274210555499189441421297107985078406573538512050691716502182075447309689210197811789952404736407667886194373991276319202943968618544061631766071679262
| 2025-04-16T20:09:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.355142
|
[
[
-0.62331707,
-30.22680706,
17.24857868
],
[
0.62331707,
30.22680706,
-17.24857868
],
[
3.58528351,
18.19713412,
-15.70192077
],
[
-3.58528351,
-18.19713412,
15.70192077
],
[
-0.62331707,
-30.22680706,
-17.24857868
],
[
0.62331707,
30.22680706,
17.24857868
],
[
-3.58528351,
-18.19713412,
-15.70192077
],
[
3.58528351,
18.19713412,
15.70192077
],
[
40.68930879,
39.96690282,
-4.07841995
],
[
-40.68930879,
-39.96690282,
4.07841995
],
[
-35.16967968,
30.33438265,
3.86447914
],
[
35.16967968,
-30.33438265,
-3.86447914
],
[
-40.68930879,
-39.96690282,
-4.07841995
],
[
40.68930879,
39.96690282,
4.07841995
],
[
35.16967968,
-30.33438265,
3.86447914
],
[
-35.16967968,
30.33438265,
-3.86447914
],
[
13.26321677,
1.78167856,
16.10062064
],
[
-13.26321677,
-1.78167856,
-16.10062064
],
[
13.62864935,
16.64787372,
-1.79520235
],
[
-13.62864935,
-16.64787372,
1.79520235
],
[
13.26321677,
1.78167856,
-16.10062064
],
[
-13.26321677,
-1.78167856,
16.10062064
],
[
-13.62864935,
-16.64787372,
-1.79520235
],
[
13.62864935,
16.64787372,
1.79520235
]
] |
[] | null | null | null | null | null | null | 57.180475
| 34.236601
| null |
CO_4977447224623763605061127
|
4977447224623763605061127187242971566415652203861364493529288045979669719729622938793369919968358596135787741706985285795672578546185891090929495698192230
|
5554357654719418508995818768928393124946773528347560053651662932035429602379981426301031510552834280723600360893643536449155305064431215118835388779444354
|
[
[
6.67880799,
0,
0
],
[
0.35522818,
7.09938974,
0
],
[
0,
0,
11.95733551
]
] |
[
[
2.63125447,
4.20709161,
4.43608619
],
[
4.40278143,
2.89229786,
7.52124946
],
[
5.90476074,
2.89230029,
1.54253385
],
[
1.12927524,
4.20708946,
10.41480193
],
[
2.45364052,
0.65739701,
1.54258177
],
[
4.58039538,
6.44199267,
10.41475401
],
[
0.95166128,
0.65739438,
7.52120147
],
[
6.08237469,
6.4419953,
4.43613418
],
[
2.23896668,
2.49981571,
6.10173679
],
[
4.79506922,
4.59957377,
5.85559886
],
[
1.35064142,
2.49984436,
0.12310746
],
[
5.68339455,
4.59954519,
11.83422784
],
[
4.61745527,
1.04987896,
0.12306869
],
[
2.41658063,
6.04951052,
11.83426662
],
[
5.5057806,
1.04985038,
6.10177563
],
[
1.52825524,
6.04953924,
5.85556002
],
[
0.45872645,
4.31825113,
3.22997469
],
[
6.57530952,
2.78113835,
8.72736103
],
[
3.72122862,
2.7810722,
2.74873116
],
[
3.31280734,
4.31831728,
9.20860428
],
[
0.2811125,
0.76855632,
2.748693
],
[
6.75292347,
6.33083315,
9.20864244
],
[
3.13519339,
0.76862247,
8.72739912
],
[
3.89884258,
6.33076701,
3.22993646
]
] |
[
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_3702"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8969571071385801484569590
|
896957107138580148456959096641888217648809604103887774705202300520927487003204864514032575145922198618015358542627762953797624410805901904665728018203096
| 2025-04-16T16:26:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.50495
|
[
[
-0.03323245,
-0.00170697,
47.39257713
],
[
0.03323245,
0.00170697,
-47.39257713
],
[
-0.00081852,
-0.00405096,
-13.6719775
],
[
0.00081852,
0.00405096,
13.6719775
],
[
-0.05057644,
-0.00743007,
-26.33805754
],
[
0.05057644,
0.00743007,
26.33805754
]
] |
[] | null | null | null | null | null | null | 47.392589
| 29.134225
| null |
CO_8513432268746839142697511
|
8513432268746839142697511590497068481378864436740775222370284937881520635636320504066991777101226402909295853666188974581826368975972637417509762618034471
|
7890290076657176813280149013223916150026090942824885982734174105445234551950667923160249487995416797577641274637411949362956879245645214503458670969833884
|
[
[
4.19297068,
0,
0
],
[
-0.00000847,
3.79364056,
0
],
[
-2.09651492,
-1.89685836,
5.10911906
]
] |
[
[
-0.00018329,
2.84537297,
1.27727952
],
[
2.09663024,
-0.94859065,
3.83183893
],
[
0.0000426,
0.948403,
0.83223366
],
[
2.09640419,
0.94837921,
4.2768849
],
[
-0.0000215,
-0.94838973,
3.38679308
],
[
2.09646829,
2.84517188,
1.72232548
]
] |
[
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_7021"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8972440360726565204407156
|
8972440360726565204407156717699314308197445733142963197351061068774380175008983926096544020627126010299813309981324823859933982342281411198508658510908894
| 2025-04-16T18:54:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.385164
|
[
[
-23.69727144,
-5.5999329,
-30.19292371
],
[
6.81502768,
16.9724125,
-17.46289038
],
[
-4.21355414,
2.91542708,
4.73996494
],
[
-37.88685168,
-11.23646375,
21.5458579
],
[
9.49698026,
13.60642881,
-10.20281205
],
[
26.66125316,
4.33336642,
12.28506676
],
[
-10.56578173,
-51.75376774,
52.85046361
],
[
-36.04170229,
48.33512295,
53.82208614
],
[
-8.99956891,
50.56197788,
-28.39979215
],
[
-28.83499201,
-13.39526573,
-16.27967075
],
[
44.14350227,
19.02609444,
-19.85884666
],
[
22.09973641,
-64.18151795,
-67.06685359
],
[
-6.42911717,
52.01531161,
17.49487056
],
[
46.75806584,
-76.01890353,
34.34155911
],
[
31.94963937,
-28.24962312,
46.11946196
],
[
-14.60751992,
18.28896792,
25.35596161
],
[
-16.19981485,
33.4402078,
2.80193247
],
[
43.13311303,
-24.37955368,
48.46552045
],
[
-8.89875889,
15.06900489,
22.58770241
],
[
-71.52665772,
10.37234714,
-17.97826805
],
[
20.46373537,
-8.97288515,
18.0859484
],
[
13.10777254,
6.82516556,
-7.5839175
],
[
-34.24818596,
-12.34466868,
-49.04676872
],
[
37.52094344,
4.37076874,
-96.42364597
]
] |
[] | null | null | null | null | null | null | 103.558893
| 51.267729
| null |
CO_1265091469491853348186398
|
12650914694918533481863983131012299995458310400406646546350801911914854373752922211144445043698075442724043965717813238122723908004815441488087992958457957
|
8731878998953878064280946536402007682567251423669714263665346260801016950274329383140062149950073140088569721732759689586584847223055733003938525617860366
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.99383099,
6.58648301,
1.18038701
],
[
3.840134,
2.63324399,
1.16153999
],
[
0.06576102,
6.71010702,
1.23945398
],
[
-0.02106999,
2.942083,
1.35687201
],
[
5.57915321,
2.89462321,
3.67255579
],
[
5.62132123,
-0.74551078,
3.66626784
],
[
1.90665923,
2.91203023,
3.61332582
],
[
2.00703823,
-1.0533478,
3.43343281
],
[
3.82569301,
4.59927401,
0.884766
],
[
4.24099502,
0.80885103,
0.71774798
],
[
-0.33735701,
4.767757,
0.975345
],
[
-0.27460002,
1.15189801,
0.95260202
],
[
5.77499224,
4.71671622,
4.13240981
],
[
5.3298332,
1.07083721,
3.94789782
],
[
1.64442921,
4.73964621,
3.67954479
],
[
2.01216321,
0.79328824,
4.06527881
],
[
3.72960522,
2.68329421,
3.24429581
],
[
3.84063624,
-0.83267077,
2.99924981
],
[
-0.11598877,
2.65016221,
3.24204083
],
[
0.1628652,
-0.8622348,
3.26453383
],
[
5.77450598,
6.69169202,
1.66455498
],
[
5.57707101,
2.88076602,
1.757833
],
[
2.02666002,
6.83970697,
1.592843
],
[
1.763712,
2.61465701,
1.855838
]
] |
[
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_5200"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8985115955695553770981357
|
8985115955695553770981357594122585765844604987021616996758171370721574557037897900361047616140631217235420382230070288256370516977827867099924804370406090
| 2025-04-16T17:06:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.386926
|
[
[
-0.91898892,
24.49587474,
-27.16838904
],
[
-30.88161451,
8.19343078,
7.03586686
],
[
15.37587776,
19.19244608,
-67.29818738
],
[
-8.71822549,
-25.71665044,
63.32699308
],
[
-3.72830955,
34.48140169,
-31.13264308
],
[
12.97764062,
-24.39332944,
17.23196232
],
[
25.15081525,
33.48926612,
-32.09605159
],
[
3.50058617,
5.42024632,
3.48569093
],
[
18.97565786,
-35.67745938,
51.86036399
],
[
-0.00560418,
-20.43360937,
-0.18389863
],
[
-17.71454128,
16.05832789,
-14.09869067
],
[
1.36140197,
3.52786477,
12.48858317
],
[
-32.14110793,
9.77956207,
0.64420807
],
[
-28.31488474,
27.03144992,
9.79491881
],
[
-8.08710066,
-39.96246709,
37.37628036
],
[
4.3666269,
-6.37145352,
6.00068995
],
[
-7.7388722,
-13.62920202,
-15.04892533
],
[
45.68559845,
-15.24263965,
10.55838649
],
[
23.69586543,
21.61885761,
-19.50122238
],
[
-25.70995508,
-40.40965139,
21.13055582
],
[
-3.32391461,
-16.20728683,
-15.19323874
],
[
16.19304928,
34.75501408,
-19.21325326
]
] |
[] | null | null | null | null | null | null | 71.650636
| 38.24706
| null |
CO_1183364382897397944472082
|
11833643828973979444720828168510883504223684479465963728467593996498666620691892650504140594022540455783326638011189080073500089365687771858030569593680922
|
4214661900050019255135876058137747138327712339663267393692503525653811532791676747924204902385668897930678529711908256350961026503208777001587460205697363
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.86610701,
3.44922399,
3.41757803
],
[
3.65135398,
2.19244601,
5.86286397
],
[
4.32313,
2.26724199,
1.348422
],
[
0.71825302,
3.242403,
7.96605398
],
[
1.79536903,
0.52496399,
1.19339799
],
[
3.21480101,
5.07508098,
8.05997701
],
[
0.74184999,
0.07214898,
6.08455601
],
[
4.419159,
4.99888501,
3.357032
],
[
3.51355702,
3.47475002,
4.35713599
],
[
0.87848303,
1.98389001,
0.12622301
],
[
4.30457498,
3.65396198,
9.05225299
],
[
3.45356102,
0.894421,
0.09555602
],
[
1.77172502,
4.61047399,
9.10970799
],
[
4.37179399,
0.59575701,
4.91050098
],
[
1.16584098,
5.0654,
4.272692
],
[
0.11633501,
3.57538302,
2.42830502
],
[
5.14390201,
1.77844297,
6.91573001
],
[
2.48390001,
2.16994799,
2.12879001
],
[
2.15660399,
3.52079098,
6.81472399
],
[
0.17339302,
0.93925602,
2.19766201
],
[
2.44317898,
0.847313,
6.75175502
],
[
2.72276401,
4.74099101,
2.37932501
]
] |
[
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_2319"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2353242012541109636908723
|
2353242012541109636908723148401932058724924989735888304916754901112415969793888267618263447264187761421225438619872758769287558030255659884230898346242923
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.984841
|
[
[
-0.45181595,
9.29112014,
-9.38805417
],
[
0.45181595,
-9.29112014,
9.38805417
],
[
-0.36754528,
-9.27698763,
9.32861334
],
[
0.36754528,
9.27698763,
-9.32861334
],
[
-0.43664098,
8.95683533,
9.33777161
],
[
0.43664098,
-8.95683533,
-9.33777161
],
[
0.38958378,
8.92868924,
9.39854171
],
[
-0.38958378,
-8.92868924,
-9.39854171
],
[
-17.97465791,
-16.18871152,
-1.81137108
],
[
17.97465791,
16.18871152,
1.81137108
],
[
17.94651154,
-16.17748954,
-1.80303134
],
[
-17.94651154,
16.17748954,
1.80303134
],
[
17.94246086,
16.15364584,
-1.79321564
],
[
-17.94246086,
-16.15364584,
1.79321564
],
[
-17.96757071,
16.18070076,
-1.79456587
],
[
17.96757071,
-16.18070076,
1.79456587
],
[
-6.53737848,
4.0317546,
-4.27466003
],
[
6.53737848,
-4.0317546,
4.27466003
],
[
-6.54223381,
-4.04859464,
4.22019372
],
[
6.54223381,
4.04859464,
-4.22019372
],
[
-6.54818766,
4.03798819,
4.22291513
],
[
6.54818766,
-4.03798819,
-4.22291513
],
[
6.559088,
4.03549045,
4.28533642
],
[
-6.559088,
-4.03549045,
-4.28533642
]
] |
[] | null | null | null | null | null | null | 24.25786
| 15.365786
| null |
CO_1244095156268675281974516
|
12440951562686752819745161920261320353326483266576026126224357692047789750163189901779745685172905259017956351431261863712071748812908972084883763790279589
|
4449593297378759821312979041226910739960711922975643498620582321084717992000724241606142096854996158594792309159786384850983204407246255983795747330420700
|
[
[
4.99460117,
0,
0
],
[
0.00002738,
5.31576603,
0
],
[
0,
0,
8.93923784
]
] |
[
[
1.81031892,
3.15011803,
3.31639355
],
[
3.18430962,
2.16564805,
5.62284455
],
[
4.30753207,
2.16564988,
1.15318978
],
[
0.68709648,
3.15011641,
7.78604842
],
[
1.81030533,
0.49223512,
1.15322563
],
[
3.18432321,
4.82353112,
7.78601257
],
[
0.68708289,
0.49223314,
5.6228087
],
[
4.30754565,
4.8235331,
3.31642939
],
[
1.58083244,
1.87177164,
4.56162474
],
[
3.4137961,
3.4439945,
4.37761336
],
[
0.91651662,
1.87179305,
0.09203447
],
[
4.07811197,
3.44397309,
8.84720337
],
[
3.41378251,
0.78611143,
0.09200546
],
[
1.58084603,
4.52965465,
8.84723238
],
[
4.07809839,
0.78609002,
4.56165374
],
[
0.9165301,
4.52967611,
4.37758435
],
[
0.18148204,
3.23335025,
2.41471121
],
[
4.8131465,
2.08241584,
6.52452689
],
[
2.67878663,
2.08236629,
2.05493626
],
[
2.31584191,
3.23339979,
6.88430169
],
[
0.18146846,
0.57546718,
2.05490771
],
[
4.81316008,
4.7402989,
6.88433023
],
[
2.31582833,
0.57551672,
6.52455538
],
[
2.67880022,
4.74024936,
2.41468267
]
] |
[
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_4620"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2353714924545563762401342
|
2353714924545563762401342379223386856368501014492549283425682757694068921489432922121986761796771409244106304540247008684375303350128150697991257478082191
| 2025-04-16T17:49:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.356238
|
[
[
-56.50044926,
-32.85060591,
108.06928326
],
[
-30.1309642,
1.41348266,
-57.94935462
],
[
20.44452358,
-3.82049329,
-50.5325025
],
[
37.40533614,
112.07550106,
52.03435577
],
[
-10.99874264,
-16.53377067,
-98.66346522
],
[
-27.65939864,
31.54443298,
51.53131956
],
[
14.9640318,
-11.10408635,
-82.66830013
],
[
29.93613748,
-14.32234949,
57.73042541
],
[
15.62119711,
36.41887441,
4.64794936
],
[
-22.26186947,
-43.80229815,
21.02959859
],
[
-33.56355293,
-17.49972589,
48.71105668
],
[
2.08271676,
1.66814912,
-8.64398059
],
[
39.46637114,
-11.74138898,
-20.46834606
],
[
-10.66035109,
37.81825967,
8.73279202
],
[
9.03504031,
14.0622119,
-7.99056527
],
[
10.65599918,
-15.78574382,
-0.06214128
],
[
-28.34138699,
-59.30294148,
-60.92847593
],
[
-7.21427341,
-2.99473031,
24.32818675
],
[
-4.81222314,
-34.6000104,
-1.96972584
],
[
-33.42424206,
14.12174361,
23.68357976
],
[
8.60610941,
-17.49267379,
-17.15273609
],
[
20.18837383,
-21.16333357,
46.00557551
],
[
57.16161656,
53.89150375,
-39.47453592
]
] |
[] | null | null | null | null | null | null | 129.103258
| 58.416512
| null |
CO_1183225585384160170551800
|
1183225585384160170551800460599315663406368955362055327009138762140840290461777726527766663033404768274082295532166473313554644117606162615818411745509518
|
678793674253793329835972997067178687191955085307875839280995289534182089894092721548055739375729531698050491651528054179060551751106441157238277850518441
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.96736401,
3.19675802,
3.37086702
],
[
3.40417,
2.283654,
5.82449
],
[
4.317766,
2.21522201,
1.451925
],
[
0.665153,
3.384374,
7.88192099
],
[
2.093008,
0.14065701,
1.57144302
],
[
3.21807698,
5.05166399,
7.94032602
],
[
0.68467302,
0.60488198,
5.92737502
],
[
4.58240701,
4.95488498,
3.28349901
],
[
1.72016997,
1.75786999,
4.690348
],
[
3.62942599,
3.71073301,
4.44170799
],
[
4.52417301,
3.23991401,
9.06579802
],
[
3.43343699,
0.74169901,
0.28544302
],
[
1.55931401,
4.688001,
9.227405
],
[
4.35947501,
0.71228999,
4.72561402
],
[
0.96316202,
4.540863,
4.446625
],
[
0.31533402,
3.42237401,
2.33891301
],
[
5.09778099,
2.21174198,
6.83629299
],
[
2.85119797,
1.67395698,
2.41349399
],
[
2.48575002,
3.64848701,
6.98200898
],
[
0.36049301,
0.70730498,
1.88406098
],
[
4.99517299,
5.08657,
7.33120501
],
[
2.41994302,
0.86843099,
6.7799
],
[
2.95450703,
4.09451998,
2.161346
]
] |
[
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_2572"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2356065661051777649187814
|
2356065661051777649187814222862452460719412946139467808124945502079923148643027166807717962632820203431059010697292069434927439570380109520565596687951498
| 2025-04-16T20:11:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.249176
|
[
[
-6.58781479,
-31.14992394,
34.25490935
],
[
27.24112997,
-43.14395731,
-18.63747639
],
[
-5.2896597,
-30.37901231,
22.6091673
],
[
-31.8394474,
23.24346172,
7.18455994
],
[
-46.9906519,
51.8728034,
28.26174063
],
[
5.07429165,
34.23892973,
21.83556202
],
[
20.40288145,
9.33024358,
-12.21565623
],
[
-18.85921109,
8.78612497,
43.83092725
],
[
16.85757473,
12.66941044,
25.51395283
],
[
66.95722817,
-4.36359745,
-58.29473541
],
[
-62.01245946,
3.85495025,
-21.26387774
],
[
38.09005298,
6.35591446,
-45.55974851
],
[
66.45893544,
-55.21499264,
-39.02534342
],
[
-19.47670003,
6.40110386,
-61.32697308
],
[
-48.15784294,
-22.24947876,
3.09136366
],
[
-39.92578533,
45.25478534,
-36.10755874
],
[
-13.72709471,
-3.96371525,
80.24641548
],
[
35.57768476,
-26.42787634,
-16.5274598
],
[
-12.76097132,
-22.05385448,
36.6567988
],
[
-22.380842,
37.12732992,
-11.47804726
],
[
31.48863032,
-2.76776232,
18.39245772
],
[
19.86007118,
2.5791134,
-1.44096425
]
] |
[] | null | null | null | null | null | null | 94.807505
| 53.414951
| null |
CO_7360959687059549662054823
|
7360959687059549662054823166317231864846376756092304706013169860064999224606889437702917715562206833185111358689902920664558015706214949924273386926824316
|
3347126148646559790702234657740178946437341322886285122956166596879372165302676824720133816971643494403391339684518238604164797532503261090239340208570231
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.37648398,
7.17682098,
2.36346001
],
[
4.458939,
2.38524799,
2.22484002
],
[
1.51219099,
7.25180201,
2.59345002
],
[
1.67556102,
2.30852898,
2.21797098
],
[
3.04974401,
4.41571798,
4.46582
],
[
3.02447701,
9.20774802,
0.06126301
],
[
5.73294599,
4.54974201,
4.42544801
],
[
0.00448203,
0.04897699,
0.295415
],
[
4.37945901,
5.34105499,
0.80012801
],
[
4.237662,
0.63546398,
1.44588201
],
[
1.67409298,
0.742689,
1.20820802
],
[
4.473236,
8.44154498,
3.91597002
],
[
4.29455702,
4.001192,
3.34489299
],
[
1.43708602,
8.39010498,
4.05013201
],
[
1.57634097,
4.01173798,
3.44257302
],
[
3.03599101,
6.12152301,
3.37447199
],
[
2.98237101,
1.49072697,
3.16963398
],
[
5.83213799,
6.27626899,
3.37267998
],
[
2.88255998,
7.67467999,
1.223339
],
[
3.07381602,
2.94354501,
1.06652198
],
[
5.87803199,
7.78724398,
1.364393
],
[
5.85724501,
3.07902302,
1.09700201
]
] |
[
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_406"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2356442130275532834292760
|
2356442130275532834292760191180686737805763213771670956871188345413443094984079004487071998165355767051571169929877436760279770968437371478121547235663880
| 2025-04-16T20:25:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.262068
|
[
[
53.63876821,
14.19958478,
-19.72030533
],
[
-32.62424663,
-21.29974806,
21.45001532
],
[
-53.91030274,
5.82163985,
1.08785951
],
[
38.66269564,
-12.15788754,
2.50071957
],
[
-15.74806176,
10.15904988,
-4.90132846
],
[
42.17211109,
2.040347,
-18.8654376
],
[
6.95541612,
-49.84961862,
-18.96275667
],
[
-42.13945933,
25.21523058,
13.57759698
],
[
-21.13103148,
26.83501392,
5.2166042
],
[
-14.48150889,
19.1005984,
15.13199979
],
[
15.69771607,
33.20048556,
-28.22640229
],
[
19.63756667,
-16.04413933,
-11.71141673
],
[
25.47903409,
-12.99541836,
16.13172652
],
[
-4.70936301,
-26.28499044,
11.28038674
],
[
-4.99721322,
-18.79487276,
-1.22793311
],
[
16.55089071,
-16.85283124,
12.58059901
],
[
39.66161773,
0.62604556,
-34.3329116
],
[
-39.8321953,
15.47472203,
-30.78027277
],
[
-13.76248203,
-5.61252633,
13.62690021
],
[
-5.38144452,
16.94680604,
10.70070585
],
[
-49.95949602,
-8.48330987,
22.52155915
],
[
35.92710943,
-6.61148352,
5.0520994
],
[
4.29389304,
25.36730958,
17.86998578
]
] |
[] | null | null | null | null | null | null | 58.886638
| 38.412108
| null |
CO_3748458070911545694094260
|
3748458070911545694094260338419932120828402180276857410973592928944323534752428387960904097313004734887285546152617625215573331417376357573520942219039641
|
6004777598552447769839518455313603611058048618674994738153565609496784001868310518574191141158190850316245458683822682918835686011716074145535503606153637
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.75610398,
6.61234301,
1.29862097
],
[
3.77260701,
2.85765801,
1.09285998
],
[
0.06306502,
6.60738202,
1.27345801
],
[
0.04741698,
2.84282401,
1.01865599
],
[
5.53797222,
2.86784922,
3.6303258
],
[
5.67632222,
-1.04494176,
3.67020883
],
[
1.89653422,
3.0128122,
3.6914888
],
[
1.98258522,
-0.9466328,
3.67912679
],
[
3.87401499,
4.71346702,
0.82682199
],
[
4.17006501,
0.90613402,
0.71310699
],
[
0.134086,
4.72140901,
0.91201201
],
[
-0.263208,
0.96043099,
0.749648
],
[
5.63057321,
4.74887924,
4.01926981
],
[
5.83491421,
1.05331425,
3.91618179
],
[
1.66385022,
4.81300822,
4.06300483
],
[
1.61812523,
1.03850623,
4.0295468
],
[
3.68907024,
2.89880324,
3.43833479
],
[
3.84639824,
-1.04731078,
3.3042028
],
[
0.04738523,
-0.93218377,
3.17521781
],
[
5.69714101,
6.42798099,
1.624545
],
[
6.00527198,
2.99409901,
1.77527701
],
[
1.89555,
6.85737001,
1.60812701
],
[
1.91392902,
2.521711,
1.514646
]
] |
[
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_6014"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2355577868032222969972096
|
2355577868032222969972096391178184716397686503032575781363332916830555316040536317929294868518031804284102650930231770843654836616405089658518451395626116
| 2025-04-16T18:24:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,926.338191
|
[
[
9.83896071,
-21.31008866,
22.89923523
],
[
-9.83896071,
21.31008866,
-22.89923523
],
[
9.84259887,
21.30776589,
-22.89878026
],
[
-9.84259887,
-21.30776589,
22.89878026
],
[
9.83896071,
-21.31008866,
-22.89923523
],
[
-9.83896071,
21.31008866,
22.89923523
],
[
-9.84259887,
-21.30776589,
-22.89878026
],
[
9.84259887,
21.30776589,
22.89878026
],
[
26.39758245,
36.72155673,
-21.20300968
],
[
-26.39758245,
-36.72155673,
21.20300968
],
[
-26.39355952,
36.7204095,
-21.22379591
],
[
26.39355952,
-36.7204095,
21.22379591
],
[
-26.39758245,
-36.72155673,
-21.20300968
],
[
26.39758245,
36.72155673,
21.20300968
],
[
26.39355952,
-36.7204095,
-21.22379591
],
[
-26.39355952,
36.7204095,
21.22379591
],
[
-21.31618237,
1.68065166,
1.13397927
],
[
21.31618237,
-1.68065166,
-1.13397927
],
[
-21.30783583,
-1.6740959,
-1.13679184
],
[
21.30783583,
1.6740959,
1.13679184
],
[
-21.31618237,
1.68065166,
-1.13397927
],
[
21.31618237,
-1.68065166,
1.13397927
],
[
21.30783583,
1.6740959,
-1.13679184
],
[
-21.30783583,
-1.6740959,
1.13679184
]
] |
[] | null | null | null | null | null | null | 49.954559
| 34.717025
| null |
CO_1304261988112713016428957
|
13042619881127130164289570151323806027859441005355716376963341034023554722225985197266671833253837605970610108783445154635623286067889542147202027901190778
|
1016415862896059191822841595035342532669149641841133709357150292379093597187686653443699652491489848306440704475927653334936385713571590358380959473780086
|
[
[
6.80352641,
0,
0
],
[
0.00003164,
5.92446256,
0
],
[
0,
0,
11.18164975
]
] |
[
[
2.46596983,
3.5108309,
4.14831245
],
[
4.33758828,
2.4136314,
7.03333775
],
[
5.86761516,
2.41363331,
1.44246797
],
[
0.93594296,
3.51082918,
9.73918235
],
[
2.46595426,
0.54859975,
1.44251281
],
[
4.33760385,
5.37586274,
9.73913752
],
[
0.93592739,
0.54859758,
7.03329291
],
[
5.86763072,
5.37586485,
4.14835728
],
[
2.15337022,
2.08610389,
5.70591045
],
[
4.65018789,
3.83835841,
5.47573974
],
[
1.24845502,
2.08612783,
0.11512137
],
[
5.55510316,
3.83833453,
11.06652851
],
[
4.65017232,
0.87612707,
0.11508507
],
[
2.15338579,
5.04833523,
11.06656481
],
[
5.55508753,
0.87610319,
5.70594675
],
[
1.24847046,
5.04835917,
5.47570345
],
[
0.24720697,
3.60359399,
3.02044267
],
[
6.55635114,
2.32086831,
8.16120753
],
[
3.64897699,
2.32081325,
2.570418
],
[
3.15458113,
3.60364905,
8.611232
],
[
0.24719135,
0.64136265,
2.57038227
],
[
6.55636677,
5.28309965,
8.61126773
],
[
3.1545655,
0.64141771,
8.16124319
],
[
3.64899262,
5.28304459,
3.02040694
]
] |
[
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_4502"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2355844828916458504405460
|
2355844828916458504405460933167808828472398749287920002483313583459016214259835009005967151663388941770330074934206547875133895701952465425492979364945849
| 2025-04-16T20:11:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,903.394803
|
[
[
-12.8978054,
9.18986929,
29.27317206
],
[
12.8978054,
-9.18986929,
-29.27317206
],
[
-12.85626831,
-9.20577189,
-29.24937761
],
[
12.85626831,
9.20577189,
29.24937761
],
[
-12.89304804,
9.18478294,
-29.25419103
],
[
12.89304804,
-9.18478294,
29.25419103
],
[
12.86274,
9.20229482,
-29.2633912
],
[
-12.86274,
-9.20229482,
29.2633912
],
[
139.61051183,
-9.66665522,
20.99400827
],
[
-139.61051183,
9.66665522,
-20.99400827
],
[
-139.62672247,
-9.66088314,
20.98401054
],
[
139.62672247,
9.66088314,
-20.98401054
],
[
-139.58258968,
9.66538173,
21.00254394
],
[
139.58258968,
-9.66538173,
-21.00254394
],
[
139.61333147,
9.66009973,
21.01994372
],
[
-139.61333147,
-9.66009973,
-21.01994372
],
[
6.3023717,
-4.26036671,
37.70795532
],
[
-6.3023717,
4.26036671,
-37.70795532
],
[
6.28808518,
4.26828631,
-37.72728629
],
[
-6.28808518,
-4.26828631,
37.72728629
],
[
6.2968516,
-4.27095194,
-37.75891681
],
[
-6.2968516,
4.27095194,
37.75891681
],
[
-6.28846287,
-4.27666796,
-37.71730243
],
[
6.28846287,
4.27666796,
37.71730243
]
] |
[] | null | null | null | null | null | null | 141.524849
| 71.086888
| null |
CO_7135835205293231256024143
|
7135835205293231256024143006628155274518672925869962349811975818270874062566996018067271593044909734456898707072838292919518339851789879883692975624834040
|
11782731597615277923151344351900817405897286198773991064081512734029984298604718735863224774511195600880072692607091532032105840186444194388251151461392385
|
[
[
7.61741359,
0,
0
],
[
0.00002398,
3.07515688,
0
],
[
0,
0,
11.78985701
]
] |
[
[
2.76096037,
1.82233508,
4.37395288
],
[
4.85647742,
1.25282169,
7.41590424
],
[
6.56953715,
1.25282274,
1.52092857
],
[
1.04790063,
1.82233419,
10.26892865
],
[
2.76094848,
0.28475669,
1.52097584
],
[
4.8564893,
2.79040019,
10.26888139
],
[
1.04788875,
0.28475559,
7.41585697
],
[
6.56954904,
2.79040129,
4.37400015
],
[
2.41096804,
1.08281499,
6.01627378
],
[
5.2064698,
1.99234178,
5.77358335
],
[
1.39780035,
1.08282738,
0.12138319
],
[
6.21963755,
1.99232939,
11.66847361
],
[
5.20645791,
0.45476334,
0.12134495
],
[
2.41097987,
2.62039343,
11.66851185
],
[
6.21962566,
0.45475095,
6.01631207
],
[
1.39781207,
2.62040587,
5.77354505
],
[
0.27677286,
1.87048473,
3.1847345
],
[
7.34066492,
1.20467204,
8.60512263
],
[
4.08548969,
1.20464346,
2.7102315
],
[
3.53194815,
1.87051336,
9.07962541
],
[
0.27676098,
0.33290629,
2.71019385
],
[
7.34067681,
2.74225048,
9.07966306
],
[
3.53193627,
0.33293487,
8.60516017
],
[
4.08550157,
2.7422219,
3.1846969
]
] |
[
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_4091"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.