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_1975803479461950012899733
|
1975803479461950012899733082455282961722852605256494869910461822942400224700909477310857265808325132789160103771480448553160211977441061058833999679561556
| 2025-04-16T17:41:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,948.833597
|
[
[
8.23991436,
0.11299065,
0.05385786
],
[
-8.23991436,
-0.11299065,
-0.05385786
],
[
8.28448117,
-0.10695299,
-0.03265176
],
[
-8.28448117,
0.10695299,
0.03265176
],
[
8.24524562,
-0.00896942,
-0.06170753
],
[
-8.24524562,
0.00896942,
0.06170753
],
[
-8.27015247,
0.00373612,
-0.03815798
],
[
8.27015247,
-0.00373612,
0.03815798
],
[
24.60385605,
15.63670814,
-6.92190367
],
[
-24.60385605,
-15.63670814,
6.92190367
],
[
-24.59334048,
15.62632564,
-6.92920775
],
[
24.59334048,
-15.62632564,
6.92920775
],
[
-24.59334048,
-15.61894428,
-6.9079181
],
[
24.59334048,
15.61894428,
6.9079181
],
[
24.60086171,
-15.6352458,
-6.93355259
],
[
-24.60086171,
15.6352458,
6.93355259
],
[
-21.22137518,
2.24948827,
8.35286311
],
[
21.22137518,
-2.24948827,
-8.35286311
],
[
-21.19280214,
-2.246221,
-8.33250382
],
[
21.19280214,
2.246221,
8.33250382
],
[
-21.21435791,
2.25267854,
-8.33551939
],
[
21.21435791,
-2.25267854,
8.33551939
],
[
21.19902892,
2.24884445,
-8.36482006
],
[
-21.19902892,
-2.24884445,
8.36482006
]
] |
[] | null | null | null | null | null | null | 29.962796
| 20.371906
| null |
CO_2250264597194715300537582
|
2250264597194715300537582494743091935513753643039043458830107480224710143031271020446405854414112024791736222458844287677380441987382850212445797079728631
|
495448247675924759202796206593928637886597819039711062209419108917782925643017803185706926791012228764733866521075077836264854157159388437208810571426929
|
[
[
6.39852398,
0,
0
],
[
0.00002703,
5.03345203,
0
],
[
0,
0,
10.18743587
]
] |
[
[
2.31917323,
2.98281905,
3.77946605
],
[
4.07937784,
2.05063315,
6.40796988
],
[
5.51832471,
2.0506349,
1.31421121
],
[
0.88022636,
2.98281753,
8.87322482
],
[
2.31915983,
0.46609315,
1.31425206
],
[
4.07939124,
4.56735922,
8.87318398
],
[
0.88021295,
0.46609123,
6.40792903
],
[
5.51833811,
4.56736114,
3.77950689
],
[
2.02518279,
1.77236406,
5.19857055
],
[
4.37336833,
3.26108814,
4.98886538
],
[
1.1741357,
1.77238437,
0.10488538
],
[
5.22441548,
3.26106789,
10.08255026
],
[
4.37335493,
0.74436207,
0.10485233
],
[
2.02519619,
4.28909013,
10.08258331
],
[
5.22440207,
0.74434182,
5.1986036
],
[
1.17414899,
4.28911044,
4.98883232
],
[
0.23248963,
3.06163085,
2.75188058
],
[
6.16606149,
1.97182135,
7.43555534
],
[
3.43175851,
1.97177441,
2.34186978
],
[
2.96679261,
3.06167785,
7.84556598
],
[
0.23247623,
0.54490483,
2.34183724
],
[
6.1660749,
4.48854743,
7.84559852
],
[
2.96677921,
0.54495178,
7.43558782
],
[
3.43177192,
4.48850042,
2.75184804
]
] |
[
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_3975"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1976009872255353512456610
|
1976009872255353512456610651916907089996979750269122922908320268499541671407215033256574171051753226153016452054679091202918393322893505579318488356947690
| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.330391
|
[
[
-0.00376415,
0.00376415,
0
],
[
0.00376415,
-0.00376415,
0
],
[
-0.00632474,
-0.00666761,
-8.48071417
],
[
0.00632474,
0.00666761,
8.48071417
],
[
-0.00666761,
-0.00632474,
-8.48071417
],
[
0.00666761,
0.00632474,
8.48071417
]
] |
[] | null | null | null | null | null | null | 8.480719
| 5.655587
| null |
CO_1109928039701525728094546
|
11099280397015257280945467242108483756861771668582551182650697411923234722542984090727172048761556596480424641246153469267217147008369984136110420939832530
|
9899536141413002175274347270143142232714488272940909140937630221699522302461112572720909258744209698421371285386427888893750237292751302928861511865931792
|
[
[
3.83289786,
0,
0
],
[
0.57171034,
3.79002022,
0
],
[
-2.20233864,
-1.89503983,
4.90552491
]
] |
[
[
0.42864338,
2.84266003,
1.22638096
],
[
1.77362659,
-0.9476793,
3.67914342
],
[
0.1429679,
0.94749939,
0.79906979
],
[
2.05930189,
0.9474812,
4.10645458
],
[
-0.14294445,
-0.94747921,
3.25183225
],
[
2.34521419,
2.8424598,
1.65369213
]
] |
[
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_6553"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1978596887930615826742267
|
197859688793061582674226764110865191730887735180321805219348026073019660454587377781652711160921949415940947541263810757543186550804891245995570768007353
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.281732
|
[
[
0.00595385,
-0.00595385,
0
],
[
-0.00595385,
0.00595385,
0
],
[
-0.00833267,
-0.02282899,
-11.88165143
],
[
0.00833267,
0.02282899,
11.88165143
],
[
-0.02282899,
-0.00833267,
-11.88165143
],
[
0.02282899,
0.00833267,
11.88165143
]
] |
[] | null | null | null | null | null | null | 11.881676
| 7.923924
| null |
CO_9014010734432182477892994
|
9014010734432182477892994610969221537195043501122836543440199344265981699753129190651320947970280062391776787178761226753965647420687032694090583317263259
|
4348909869033674940918847041637446510479888102835834252275473152230465320551695537149627305811744772978815844628838020187190646422617484333882185785372321
|
[
[
3.9184665,
0,
0
],
[
0.19579257,
3.9135719,
0
],
[
-2.05716432,
-1.95681904,
5.00239926
]
] |
[
[
0.14668613,
2.93532753,
1.25059968
],
[
1.91040811,
-0.97857515,
3.75179931
],
[
0.04898936,
0.97838657,
0.81484994
],
[
2.00810472,
0.9783657,
4.18754911
],
[
-0.04897004,
-0.97836819,
3.31604957
],
[
2.10606412,
2.93512041,
1.68634953
]
] |
[
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_6452"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1980559506984919576365085
|
1980559506984919576365085019895948220733729426834835429207608796420324333330350301323228472233869504282938592558690925072127832642601921657678917942948558
| 2025-04-16T19:00:21
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.568049
|
[
[
6.62239066,
-26.98919907,
26.27347431
],
[
3.29066121,
8.67342113,
-18.67909757
],
[
-8.51510801,
-5.65031369,
-20.93744995
],
[
-16.56288222,
21.15178261,
20.58527584
],
[
21.23517898,
2.32541947,
-0.45729414
],
[
-19.45496956,
-0.17672734,
-2.06812928
],
[
-23.36272106,
-16.97266447,
-7.55840193
],
[
21.62250285,
13.7393801,
-23.62080173
],
[
16.25467301,
-3.62018837,
27.69537372
],
[
0.34650734,
37.42806037,
11.3714091
],
[
-18.76101037,
18.9293283,
-8.76810233
],
[
-5.8520668,
-1.79474084,
-10.61487488
],
[
-9.33643526,
-19.05275044,
7.93057179
],
[
-6.43148891,
24.66216352,
18.57290704
],
[
6.21595297,
-6.57708942,
-36.19179458
],
[
8.01825667,
-22.56082274,
-23.14935386
],
[
-11.65813983,
-4.97306175,
41.62990246
],
[
-0.64704159,
11.44366023,
15.17751083
],
[
0.37885134,
-8.57969124,
22.30903877
],
[
11.18234031,
-8.83071954,
17.23162653
],
[
-17.02760671,
-1.83477369,
-20.3262297
],
[
-4.39465408,
-5.4925184,
-25.89657512
],
[
16.03280524,
8.58011111,
11.62843316
],
[
30.80399022,
-13.82806555,
-22.13741874
]
] |
[] | null | null | null | null | null | null | 43.516576
| 28.441189
| null |
CO_1088575679524946821237824
|
10885756795249468212378248123675291998678159845947824693754212612922862791351644174779722951918727784563888038273279058838776684547981217693624528681520393
|
10492816902612141886600294142375237729574387215898482203158527798840761207403650796431158476530913924743401101189272162995710923476447809551016411320687071
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.708891,
6.70603299,
1.25987202
],
[
3.81369498,
2.93753801,
1.24122202
],
[
0.04239699,
6.58863301,
1.20586001
],
[
0.06441299,
2.729575,
1.12711098
],
[
5.72454022,
2.80096323,
3.61830681
],
[
5.7451132,
-1.02472777,
3.5729568
],
[
1.9182452,
2.95271121,
3.65862281
],
[
1.82647623,
-0.93954278,
3.74573682
],
[
3.62464,
4.79631098,
0.71896598
],
[
3.76082599,
0.92020701,
0.82870602
],
[
0.15873301,
4.66067698,
0.71939001
],
[
0.08633299,
0.90010002,
0.82444101
],
[
5.83624022,
4.76542222,
4.0496948
],
[
5.65260524,
0.85526622,
3.91997282
],
[
1.72833423,
4.81193023,
4.17907181
],
[
1.90093523,
1.0297122,
4.14743982
],
[
3.81286925,
3.04980825,
3.1402158
],
[
3.73625523,
-1.09923577,
3.19418283
],
[
-0.01990775,
2.88844322,
3.10315583
],
[
0.00831724,
-0.80329578,
3.17833683
],
[
5.74058302,
6.54705899,
1.671129
],
[
5.69723398,
2.88754203,
1.64627699
],
[
1.84766999,
6.57203901,
1.635106
],
[
1.84950799,
2.916201,
1.70400297
]
] |
[
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_4852"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8560214057504815925613734
|
8560214057504815925613734329515409179501524424230738861746531484906953485597414531306328177874623289121768248612078837212154318302572266843957577754806325
| 2025-04-16T15:44:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,899.038274
|
[
[
14.481418,
-16.5914833,
58.54591065
],
[
-14.481418,
16.5914833,
-58.54591065
],
[
14.4486193,
16.59018205,
-58.5483594
],
[
-14.4486193,
-16.59018205,
58.5483594
],
[
14.48934495,
-17.95536205,
-58.50479316
],
[
-14.48934495,
17.95536205,
58.50479316
],
[
-14.46102361,
-17.95962988,
-58.55996615
],
[
14.46102361,
17.95962988,
58.55996615
],
[
18.23969981,
40.9111205,
-53.97053432
],
[
-18.23969981,
-40.9111205,
53.97053432
],
[
-18.21041328,
40.90946931,
-53.97294797
],
[
18.21041328,
-40.90946931,
53.97294797
],
[
-18.21871792,
-40.93082209,
-53.95475743
],
[
18.21871792,
40.93082209,
53.95475743
],
[
18.19733712,
-40.91721422,
-53.94177243
],
[
-18.19733712,
40.91721422,
53.94177243
],
[
-59.08382342,
18.97552507,
4.70318521
],
[
59.08382342,
-18.97552507,
-4.70318521
],
[
-59.11842733,
-18.97844948,
-4.74089557
],
[
59.11842733,
18.97844948,
4.74089557
],
[
-59.10619091,
18.96383397,
-4.73705468
],
[
59.10619091,
-18.96383397,
4.73705468
],
[
59.14101849,
18.95912559,
-4.7204873
],
[
-59.14101849,
-18.95912559,
4.7204873
]
] |
[] | null | null | null | null | null | null | 70.137187
| 65.039372
| null |
CO_1298489621242247426174729
|
12984896212422474261747299117637619852098507552253645829469692683637844507955768444652000106177374030350522106767258327019702765766720741142693371662377817
|
13165691231025525324036148923273704576727649921936304172439351299467796659821545734533365142408833275494017998940669190360442565614814837953660254456908666
|
[
[
8.24885589,
0,
0
],
[
0.00003113,
5.26756608,
0
],
[
0,
0,
12.59830438
]
] |
[
[
2.98983172,
3.12155476,
4.67388109
],
[
5.25905476,
2.14601125,
7.92442342
],
[
7.11411775,
2.14601303,
1.62522083
],
[
1.1347688,
3.12155319,
10.97308375
],
[
2.98981643,
0.48777179,
1.62527137
],
[
5.25907005,
4.77979436,
10.97303328
],
[
1.13475344,
0.48776988,
7.92437289
],
[
7.11413304,
4.77979627,
4.67393156
],
[
2.61082578,
1.85479951,
6.42881832
],
[
5.63806076,
3.41276644,
6.1694862
],
[
1.51367203,
1.85482078,
0.12970661
],
[
6.73521459,
3.41274523,
12.4685975
],
[
5.63804547,
0.77898333,
0.12966572
],
[
2.61084107,
4.48858262,
12.46863838
],
[
6.73519923,
0.77896212,
6.42885914
],
[
1.51368719,
4.48860389,
6.16944531
],
[
0.29971883,
3.2040323,
3.40311631
],
[
7.94916771,
2.06353365,
9.19518813
],
[
4.42415627,
2.06348468,
2.89607595
],
[
3.8247302,
3.20408134,
9.70222829
],
[
0.29970347,
0.57024919,
2.89603574
],
[
7.94918301,
4.69731676,
9.7022685
],
[
3.82471491,
0.57029823,
9.19522828
],
[
4.42417157,
4.69726772,
3.4030761
]
] |
[
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_3881"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8561888713886308908933676
|
8561888713886308908933676444171632355152118997766920913324539070717995387348593855619280177988240689790302959878944645602241372716631290802287167948726006
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.961498
|
[
[
0.01197764,
-0.01197764,
0
],
[
-0.01197764,
0.01197764,
0
],
[
-0.01283833,
-0.01984173,
-54.82198077
],
[
0.01283833,
0.01984173,
54.82198077
],
[
-0.01984173,
-0.01283833,
-54.82198077
],
[
0.01984173,
0.01283833,
54.82198077
]
] |
[] | null | null | null | null | null | null | 54.821986
| 36.553637
| null |
CO_5580699380912040876387211
|
5580699380912040876387211765966290942524295677294501420916606910169584986847137582810693378099306140999853344786303891774328151614739815945888295412359655
|
5203615293011250049359701648009443330533642585960743493719325805224410662428726642157341784128080462160768391679898912080108441008285899903608281552102370
|
[
[
4.11262729,
0,
0
],
[
1.76149831,
3.71629209,
0
],
[
-2.93710174,
-1.85817068,
5.39366902
]
] |
[
[
1.32101984,
2.78736211,
1.3484172
],
[
1.6160043,
-0.92924047,
4.04525149
],
[
0.4404173,
0.92906814,
0.87858454
],
[
2.4966067,
0.92905336,
4.5150842
],
[
-0.44038024,
-0.92904475,
3.57541889
],
[
3.37740417,
2.7871662,
1.81824986
]
] |
[
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_6585"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8559817987019685096536231
|
8559817987019685096536231821191146653566267580863235237154477151202179440242375513091838307539848993418856140962403390629233942374222738732835493674424223
| 2025-04-16T16:00:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.430685
|
[
[
-11.27320157,
-21.4899083,
5.07154901
],
[
-34.33042094,
15.73105356,
-39.14540767
],
[
11.82359594,
51.87199196,
27.79717043
],
[
26.92376929,
-47.3211516,
27.32363762
],
[
43.52456487,
-15.15470987,
-17.60400618
],
[
27.30660846,
11.93924515,
19.59180364
],
[
-46.03342799,
-26.19526933,
-10.66139356
],
[
-27.10964102,
22.4180065,
-12.87974793
],
[
15.34519882,
10.36013141,
41.83583251
],
[
16.86843997,
40.63205086,
3.2346346
],
[
-17.0063587,
-14.66682087,
-5.49031455
],
[
-20.25514676,
-8.29694153,
-25.98962636
],
[
-20.39810994,
6.25602799,
-4.63041652
],
[
-29.42158541,
-19.58145624,
-15.31274299
],
[
14.8074749,
19.02442937,
-36.26821558
],
[
19.50865245,
-37.04231067,
-8.11013238
],
[
9.97708244,
-4.39783754,
33.37814325
],
[
13.21500527,
1.0828782,
15.87133696
],
[
-20.41588061,
16.83266788,
9.14683475
],
[
-9.05087298,
7.86875922,
2.01169695
],
[
4.31826818,
5.31067668,
-1.5076814
],
[
7.22511062,
-2.07469185,
-11.91634622
],
[
-4.1537144,
-7.14237902,
17.21859935
],
[
28.60458178,
-5.96444874,
-12.96520828
]
] |
[] | null | null | null | null | null | null | 60.916023
| 34.926431
| null |
CO_2386589349149002191056021
|
2386589349149002191056021287109141779210071413759186522060155270547215294410798581755131212391783819612814433746744679489529142676752543172771461317595505
|
4874009120337105794583114895860341754381194119390949191056012236995139837923891189882592388635857078317286698839467469391921142579725882037119462651457155
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.77985002,
6.63303601,
1.225558
],
[
3.82736701,
2.82484701,
1.22457902
],
[
0.01459799,
6.61974598,
1.19734698
],
[
-0.017433,
2.96790198,
1.16324701
],
[
5.70259624,
2.9027002,
3.63040179
],
[
5.68132221,
-0.96944177,
3.64294684
],
[
1.94211221,
2.8610412,
3.63091382
],
[
1.89866622,
-1.01731077,
3.68191582
],
[
3.66721401,
4.68090002,
0.68878102
],
[
3.662102,
0.85568602,
0.804427
],
[
0.05417902,
4.823421,
0.76690801
],
[
0.08139402,
0.98428699,
0.82402598
],
[
5.87297825,
4.76555922,
4.0514358
],
[
5.89594925,
1.01861223,
4.08428479
],
[
1.79618221,
4.68883223,
4.17777983
],
[
1.79784621,
0.94677822,
4.08578882
],
[
3.79134422,
2.86283622,
3.14506883
],
[
3.77193623,
-1.03091978,
3.24410981
],
[
-0.01542779,
2.76251623,
3.14273881
],
[
0.02520625,
-1.06085079,
3.17454184
],
[
5.67687997,
6.59997301,
1.645121
],
[
5.66084903,
2.95038802,
1.62379701
],
[
1.90488199,
6.64814698,
1.617995
],
[
1.82161902,
2.98858599,
1.68135302
]
] |
[
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_4858"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8559012373330391452828248
|
8559012373330391452828248635186444278095934260954346228968892409476320432628484134686698503460073658886525874375833535908903627416014476454421439232464888
| 2025-04-16T18:34:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.677409
|
[
[
-18.85560776,
9.78307424,
79.81055792
],
[
25.63843158,
13.30287899,
-52.24158707
],
[
15.43881688,
-3.15892735,
-52.69459951
],
[
-46.53320401,
-1.41767348,
42.07470821
],
[
12.00413614,
-14.66665978,
-39.71343964
],
[
3.58788628,
-4.18351876,
45.80283599
],
[
-4.31054423,
14.64977076,
-100.63952995
],
[
20.64240778,
2.58255564,
77.488483
],
[
-51.65986315,
-35.77964086,
-17.05022563
],
[
4.72620332,
43.81668971,
-35.33657718
],
[
8.5667759,
-13.70176798,
10.99178115
],
[
9.66585766,
17.67401863,
-10.29638792
],
[
1.94754747,
17.44094277,
42.95454565
],
[
-22.06112373,
1.78980824,
-7.60787985
],
[
7.29277908,
23.09902232,
38.09583213
],
[
1.94224424,
-23.58610694,
-37.84467077
],
[
24.26024536,
-25.78294064,
28.65299655
],
[
-3.78908673,
-19.42934187,
-40.18488725
],
[
27.06485734,
8.95081155,
3.45378068
],
[
-0.14856002,
24.46201262,
-41.67245426
],
[
-31.58627811,
-5.80185417,
30.25289625
],
[
8.93423737,
-23.57193934,
53.41447999
],
[
7.23182013,
-6.47122107,
-17.71065822
]
] |
[] | null | null | null | null | null | null | 101.79151
| 49.839412
| null |
CO_2865313112738975903170505
|
2865313112738975903170505367499303932720078242975627035077512468446639251977708002688181038735445139963478372237246296286672139207505368784286038129386562
|
9506493487991262305775256340609717037462142525082319050835750469029970704931650550716119954206965808292777097630166736537882447718168503088089874003256622
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
2.00240603,
3.17162602,
3.38130901
],
[
3.273589,
2.314557,
5.92651601
],
[
4.38464702,
2.11601303,
1.55716502
],
[
0.76927698,
3.43727998,
7.74769798
],
[
2.01564001,
0.22205701,
1.44713198
],
[
3.15539398,
5.21032,
7.83014501
],
[
0.69080502,
0.53858401,
5.89859302
],
[
4.57202,
4.85793098,
3.421662
],
[
1.85016798,
1.97328498,
4.79799001
],
[
3.69276702,
3.42291398,
4.52375999
],
[
4.737651,
2.99909402,
9.17329901
],
[
3.40576499,
0.67570601,
0.25474101
],
[
1.78494,
4.49188299,
8.96358903
],
[
4.35718901,
0.67163298,
4.78382701
],
[
1.07075799,
4.65184099,
4.33908602
],
[
0.27866802,
3.30408602,
2.56999001
],
[
5.05165001,
2.31031601,
6.49946003
],
[
2.78267402,
1.714539,
2.48909997
],
[
2.36935298,
3.73787198,
6.77303398
],
[
0.26517601,
0.59181199,
2.198741
],
[
5.00584602,
4.93517202,
7.10264197
],
[
2.237753,
1.05515001,
6.94051201
],
[
2.98493498,
4.460934,
2.32493199
]
] |
[
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_2692"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8565439538706795765486381
|
856543953870679576548638178925674454631982850342669136610668546382651942011833248906973331961523472079407134558311275227466478090021916663214906508956773
| 2025-04-16T16:55:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.899752
|
[
[
0.03652775,
-0.03652775,
0
],
[
-0.03652775,
0.03652775,
0
],
[
-0.00509343,
0.0043726,
-2.12980199
],
[
0.00509343,
-0.0043726,
2.12980199
],
[
0.0043726,
-0.00509343,
-2.12980199
],
[
-0.0043726,
0.00509343,
2.12980199
]
] |
[] | null | null | null | null | null | null | 2.129813
| 1.437094
| null |
CO_7962042407259552955279184
|
7962042407259552955279184241500899923017804577334823034495542152325084840737063788288347473734040787175199025121325639814692674549713787836977959060946716
|
671802869839913167537847335470585527205600412623762429176207846888266609074941923254274781490515837593363199070345789066098028387393650408187094918305138
|
[
[
3.72656282,
0,
0
],
[
0.73792548,
3.65277106,
0
],
[
-2.2322781,
-1.82641331,
4.78012239
]
] |
[
[
0.55331565,
2.73971798,
1.19503073
],
[
1.67889455,
-0.91336023,
3.58509182
],
[
0.18452042,
0.91318743,
0.77864293
],
[
2.04768967,
0.91317024,
4.00147967
],
[
-0.18449596,
-0.91316741,
3.16870403
],
[
2.41670594,
2.73952499,
1.61141852
]
] |
[
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_6387"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8563463968677821028325456
|
8563463968677821028325456974635199483114220558205932671421333118962624715732496619087051435933773082714529038969022594779659600436530029525851128799554176
| 2025-04-16T20:08:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.363073
|
[
[
31.2486561,
-54.74918378,
10.92444848
],
[
18.19389488,
38.10003684,
-43.21459943
],
[
-44.60182473,
28.37619362,
-21.59257931
],
[
-21.74215404,
-17.68744445,
-18.49040647
],
[
-2.53852762,
-1.43431787,
-4.72283102
],
[
-21.32378741,
9.25962268,
7.66863607
],
[
-14.93220563,
-28.16337228,
53.51983758
],
[
33.04792356,
27.89015854,
6.53551722
],
[
-20.7551606,
-12.00059621,
-12.53629806
],
[
-32.6087707,
-33.0174615,
-17.81586206
],
[
-4.95257648,
4.25898138,
4.11286304
],
[
13.86176005,
15.00273564,
10.09180129
],
[
41.92968132,
-43.53750116,
26.50866314
],
[
18.07954692,
22.19681058,
18.31815676
],
[
-20.73565494,
0.31305094,
19.57894463
],
[
-22.61568089,
-23.43150899,
-18.57348093
],
[
16.53169281,
-3.81218157,
40.61973717
],
[
-26.97759913,
21.17840351,
2.36322044
],
[
-4.1477396,
-13.72340756,
-7.43151633
],
[
22.6930883,
10.75654361,
9.27516855
],
[
40.54291072,
16.17726559,
-7.35677454
],
[
43.95623133,
1.8617516,
8.29155422
],
[
-6.53685358,
30.90091745,
-22.7894626
],
[
-35.61684303,
5.28451049,
-43.28471664
]
] |
[] | null | null | null | null | null | null | 66.002435
| 38.750251
| null |
CO_1154733635139985878853336
|
11547336351399858788533369525559678153446125806068132336648768939761254620000316425038268948775687587930848133031727550941549281244392679770612945442085152
|
8278495274308928592519871549352291364814538110936158156208191582321505966899714482539175557601773779677114800973501608321090218527432013568300940302660295
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.809504,
6.867958,
1.257814
],
[
3.79220901,
2.93782498,
1.22654301
],
[
0.07828802,
6.47496499,
1.28311402
],
[
0.06550902,
2.78499102,
1.22056902
],
[
5.66951621,
2.85569725,
3.57423381
],
[
5.61404224,
-1.07938078,
3.61709383
],
[
1.9539372,
3.00229422,
3.61451483
],
[
1.84265424,
-0.93421079,
3.64838683
],
[
3.85527101,
4.85500002,
0.77788601
],
[
4.08310002,
1.06321198,
0.82340499
],
[
0.19638498,
4.66318899,
0.68663002
],
[
-0.01748502,
0.78974302,
0.818102
],
[
5.19795123,
4.75308821,
3.99788581
],
[
5.59003225,
0.85813923,
4.01178079
],
[
2.12276321,
4.86531025,
4.00034183
],
[
1.92214323,
1.05278121,
4.10568382
],
[
3.77336024,
2.86655623,
3.1115798
],
[
3.76272325,
-0.83863476,
3.17302881
],
[
-0.01555379,
3.16807122,
3.19075779
],
[
-0.07762977,
-1.18179679,
3.19468179
],
[
5.57870399,
6.409491,
1.676161
],
[
5.66932697,
2.85918802,
1.60975402
],
[
1.90013601,
6.415856,
1.71150798
],
[
1.93413697,
2.623414,
1.73326002
]
] |
[
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_5359"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8566604722664114123046529
|
8566604722664114123046529587667708680718802891778547930158266101479677897574687575220385404469243378842998312371377556427692711622413915297569458943291243
| 2025-04-16T16:07:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,910.431593
|
[
[
-1.26317349,
-0.88418229,
2243.58421781
],
[
1.26317349,
0.88418229,
-2243.58421781
],
[
1.19553306,
0.89709763,
-2093.44573257
],
[
-1.19553306,
-0.89709763,
2093.44573257
],
[
-0.02941252,
-0.00270753,
-16.66935956
],
[
0.02941252,
0.00270753,
16.66935956
]
] |
[] | null | null | null | null | null | null | 2,243.584748
| 1,451.233467
| null |
CO_6517252278521759948911768
|
6517252278521759948911768346582760956893550864535510621835103476145332674047672330145108516828490785333100060758435400239369652415687570450453485188773238
|
4045699368348727900499712256334610463871668155893166327424359381778921351344408637208651278052026706394653881658804128772039841315644305873865652616713153
|
[
[
5.54213794,
0,
0
],
[
-0.00000719,
2.10218996,
0
],
[
-2.7711022,
-1.05119476,
6.1165282
]
] |
[
[
-0.00023681,
1.57670197,
1.52913178
],
[
2.77126542,
-0.52570703,
4.58739594
],
[
0.00005884,
0.52553076,
0.99633238
],
[
2.77096961,
0.52546412,
5.1201954
],
[
-0.00002402,
-0.52558866,
4.05459648
],
[
2.77105237,
1.57658349,
2.06193129
]
] |
[
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_7127"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8566025078634582251141239
|
8566025078634582251141239564583617344225419959191855282878675882294221985458459033100655455974915567506526425624366388174898921864873292020548874820858403
| 2025-04-16T16:10:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.962885
|
[
[
-0.015,
0.015,
0
],
[
0.015,
-0.015,
0
],
[
-0.01431455,
-0.06759853,
-36.37315357
],
[
0.01431455,
0.06759853,
36.37315357
],
[
-0.06759853,
-0.01431455,
-36.37315357
],
[
0.06759853,
0.01431455,
36.37315357
]
] |
[] | null | null | null | null | null | null | 36.373219
| 24.255884
| null |
CO_3300141330537280529209252
|
3300141330537280529209252991546284798637054068204203307860906004012781159345431848674617282777290442497714585266862059619069246067989882617643786940148355
|
12291226577239468759530119965830936067218933282959774581074350430431048501222336591857088004157119876892430829656907913967173373469126287152742013940097862
|
[
[
4.6778723,
0,
0
],
[
-0.00001041,
4.6778723,
0
],
[
-2.33897284,
-2.33897804,
5.97000543
]
] |
[
[
-0.000206,
3.5085814,
1.49250119
],
[
2.33909492,
-1.16968728,
4.47750384
],
[
0.00004673,
1.16946013,
0.97246504
],
[
2.33884206,
1.16943387,
4.99754007
],
[
-0.00002642,
-1.16943982,
3.95746769
],
[
2.33891515,
3.50833375,
2.01253742
]
] |
[
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_7172"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8571809337842707574956259
|
8571809337842707574956259308842769969724088717853296070681982328765985230949363253791707854351327902128021005515961291515613112730900281705179385922174607
| 2025-04-16T18:57:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,873.464746
|
[
[
-41.64308365,
21.45096663,
-70.01933333
],
[
41.64308365,
-21.45096663,
70.01933333
],
[
-41.57079062,
-21.47150796,
70.05483956
],
[
41.57079062,
21.47150796,
-70.05483956
],
[
-41.64308365,
21.45096663,
70.01933333
],
[
41.64308365,
-21.45096663,
-70.01933333
],
[
41.57079062,
21.47150796,
70.05483956
],
[
-41.57079062,
-21.47150796,
-70.05483956
],
[
271.71675959,
-58.26742878,
173.91006499
],
[
-271.71675959,
58.26742878,
-173.91006499
],
[
-271.87180544,
-58.23313264,
173.88512303
],
[
271.87180544,
58.23313264,
-173.88512303
],
[
-271.71675959,
58.26742878,
173.91006499
],
[
271.71675959,
-58.26742878,
-173.91006499
],
[
271.87180544,
58.23313264,
173.88512303
],
[
-271.87180544,
-58.23313264,
-173.88512303
],
[
115.37026901,
-43.42333498,
76.27656461
],
[
-115.37026901,
43.42333498,
-76.27656461
],
[
115.26234376,
43.43636216,
-76.28149694
],
[
-115.26234376,
-43.43636216,
76.28149694
],
[
115.37026901,
-43.42333498,
-76.27656461
],
[
-115.37026901,
43.42333498,
76.27656461
],
[
-115.26234376,
-43.43636216,
-76.28149694
],
[
115.26234376,
43.43636216,
76.28149694
]
] |
[] | null | null | null | null | null | null | 327.935073
| 185.682016
| null |
CO_8947416439297697362063899
|
8947416439297697362063899677394047081062605071579746775894636912321504943507881211480570516224088706664156709770757876058704080861525457486576596389533223
|
8121578905222738125580177177516650652975898642114102982767012759707849833506934690476708267871830607839678460409635947429876244071326864761980516464621552
|
[
[
6.82940529,
0,
0
],
[
0.0000215,
2.7570372,
0
],
[
0,
0,
10.57021663
]
] |
[
[
2.47534378,
1.63381766,
3.921475
],
[
4.3540832,
1.12321945,
6.64874173
],
[
5.88992986,
1.12322039,
1.36359114
],
[
0.93949712,
1.63381686,
9.20662569
],
[
2.47533312,
0.2552991,
1.36363351
],
[
4.35409386,
2.5017381,
9.20658331
],
[
0.93948646,
0.25529812,
6.64869936
],
[
5.88994052,
2.50173908,
3.92151737
],
[
2.16155756,
0.97079965,
5.39390063
],
[
4.66786947,
1.78623746,
5.1763161
],
[
1.25320031,
0.97081075,
0.10882631
],
[
5.57622676,
1.78622635,
10.46139013
],
[
4.66785882,
0.40771886,
0.10879202
],
[
2.16156816,
2.34931825,
10.46142442
],
[
5.57621611,
0.40770775,
5.39393496
],
[
1.25321082,
2.3493294,
5.17628177
],
[
0.24814119,
1.67698631,
2.8552792
],
[
6.58128579,
1.0800508,
7.71493753
],
[
3.66285282,
1.08002517,
2.42986273
],
[
3.16657421,
1.67701198,
8.14035381
],
[
0.24813053,
0.29846771,
2.42982897
],
[
6.58129645,
2.4585694,
8.14038757
],
[
3.16656355,
0.29849333,
7.71497119
],
[
3.66286348,
2.45854377,
2.85524549
]
] |
[
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_4114"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8571708132996580011230455
|
8571708132996580011230455265209649641793144825535959870764505798223610019475317603935539224606544865833337430164255132652462473739086818004609414956464744
| 2025-04-16T20:29:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,903.32429
|
[
[
-2.48554433,
2.41747722,
55.31975566
],
[
2.48554433,
-2.41747722,
-55.31975566
],
[
-2.48199025,
-2.41891834,
-55.32137174
],
[
2.48199025,
2.41891834,
55.32137174
],
[
-2.48554433,
2.41747722,
-55.31975566
],
[
2.48554433,
-2.41747722,
55.31975566
],
[
2.48199025,
2.41891834,
-55.32137174
],
[
-2.48199025,
-2.41891834,
55.32137174
],
[
83.93036122,
8.16205224,
-29.12595547
],
[
-83.93036122,
-8.16205224,
29.12595547
],
[
-83.92503024,
8.16061793,
-29.14537733
],
[
83.92503024,
-8.16061793,
29.14537733
],
[
-83.93036122,
-8.16205224,
-29.12595547
],
[
83.93036122,
8.16205224,
29.12595547
],
[
83.92503024,
-8.16061793,
-29.14537733
],
[
-83.92503024,
8.16061793,
29.14537733
],
[
-28.6076183,
7.77046054,
19.49419804
],
[
28.6076183,
-7.77046054,
-19.49419804
],
[
-28.60459593,
-7.76776008,
-19.50028468
],
[
28.60459593,
7.76776008,
19.50028468
],
[
-28.6076183,
7.77046054,
-19.49419804
],
[
28.6076183,
-7.77046054,
19.49419804
],
[
28.60459593,
7.76776008,
-19.50028468
],
[
-28.60459593,
-7.76776008,
19.50028468
]
] |
[] | null | null | null | null | null | null | 89.215802
| 60.041332
| null |
CO_1161185893318710805666679
|
11611858933187108056666791155337230406420331404186491444145597649865687644266587553027531288641078157029363048192821869435051002448464241246529618166622184
|
5912638472245495638144114362675217997651256068683200154293075230490510146016230828703652600919229636101564261330194340960771695722721993004790109912214853
|
[
[
8.18027666,
0,
0
],
[
0.00002576,
3.30238522,
0
],
[
0,
0,
12.66102872
]
] |
[
[
2.96497222,
1.95699038,
4.69715137
],
[
5.21533043,
1.34539472,
7.96387746
],
[
7.05497093,
1.34539585,
1.63331246
],
[
1.12533171,
1.95698943,
11.02771649
],
[
2.96495945,
0.30579783,
1.63336322
],
[
5.21534319,
2.99658739,
11.02766573
],
[
1.12531895,
0.30579664,
7.9638267
],
[
7.0549837,
2.99658857,
4.69720213
],
[
2.58911839,
1.16282595,
6.46082603
],
[
5.59118431,
2.13955915,
6.20020281
],
[
1.50108609,
1.16283925,
0.13035239
],
[
6.67921667,
2.13954585,
12.53067609
],
[
5.59117155,
0.48836654,
0.13031132
],
[
2.58913109,
2.81401856,
12.53071716
],
[
6.67920391,
0.48835324,
6.46086715
],
[
1.50109868,
2.81403192,
6.20016168
],
[
0.29722406,
2.00869788,
3.42005971
],
[
7.88307859,
1.29368722,
9.24096913
],
[
4.38737316,
1.29365652,
2.91049491
],
[
3.79292954,
2.00872864,
9.75053369
],
[
0.2972113,
0.35750527,
2.91045448
],
[
7.88309135,
2.94487983,
9.75057412
],
[
3.79291678,
0.35753597,
9.24100944
],
[
4.38738592,
2.94484913,
3.42001933
]
] |
[
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_4134"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8568511547566096482856948
|
8568511547566096482856948835277950030940761593883499124119567384565247195398467041771095872055086636076773723573586838715215212644565424636462605132230725
| 2025-04-16T17:54:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,938.139112
|
[
[
91.11022665,
-122.67238132,
29.15589262
],
[
-91.11022665,
122.67238132,
-29.15589262
],
[
-194.47086745,
28.12449374,
43.63057336
],
[
194.47086745,
-28.12449374,
-43.63057336
],
[
91.11022665,
-122.67238132,
-29.15589262
],
[
-91.11022665,
122.67238132,
29.15589262
],
[
194.47086745,
-28.12449374,
43.63057336
],
[
-194.47086745,
28.12449374,
-43.63057336
],
[
8.39398768,
36.20055393,
-37.87507677
],
[
-8.39398768,
-36.20055393,
37.87507677
],
[
47.67976964,
-17.20833576,
-11.05320895
],
[
-47.67976964,
17.20833576,
11.05320895
],
[
-8.39398768,
-36.20055393,
-37.87507677
],
[
8.39398768,
36.20055393,
37.87507677
],
[
-47.67976964,
17.20833576,
-11.05320895
],
[
47.67976964,
-17.20833576,
11.05320895
],
[
14.75330927,
-13.26783454,
-6.82281477
],
[
-14.75330927,
13.26783454,
6.82281477
],
[
53.5480049,
-15.11574725,
-43.64032619
],
[
-53.5480049,
15.11574725,
43.64032619
],
[
14.75330927,
-13.26783454,
6.82281477
],
[
-14.75330927,
13.26783454,
-6.82281477
],
[
-53.5480049,
15.11574725,
-43.64032619
],
[
53.5480049,
-15.11574725,
43.64032619
]
] |
[] | null | null | null | null | null | null | 201.279737
| 92.246577
| null |
CO_8032627118915315425362832
|
8032627118915315425362832987736789054520142448877761865383246570771341138087427652881653718085131283669397801468840927656574945863207315685897242473334895
|
6995316180887012619642522121711633226618976154000747080730046487136280464434930358188153333513986646425593997223861940361672013408661890782395008198053242
|
[
[
5.30837454,
0,
0
],
[
2.6587124,
4.98503177,
0
],
[
0,
0,
9.83161793
]
] |
[
[
3.49958099,
2.95412522,
3.64746015
],
[
4.4675061,
2.03090668,
6.18415789
],
[
5.66129315,
2.03090846,
1.26830959
],
[
2.3057941,
2.95412367,
8.56330849
],
[
2.17022499,
0.4616095,
1.26834903
],
[
5.7968622,
4.52342259,
8.56326911
],
[
0.97643785,
0.46160758,
6.18411845
],
[
6.99064933,
4.52342446,
3.64749953
],
[
2.61631194,
1.75531447,
5.01699939
],
[
5.3507752,
3.22971747,
4.81461864
],
[
1.91027285,
1.75533453,
0.10122202
],
[
6.05681436,
3.22969744,
9.73039569
],
[
4.02141911,
0.73720156,
0.10119011
],
[
3.94566803,
4.24783033,
9.7304276
],
[
4.72745826,
0.73718153,
5.01703125
],
[
3.23962883,
4.24785042,
4.81458673
],
[
1.8100451,
3.03217888,
2.65576528
],
[
6.15704205,
1.95285306,
7.1758527
],
[
3.88857149,
1.9528065,
2.26007496
],
[
4.07851566,
3.03222543,
7.57154286
],
[
0.480689,
0.53966297,
2.26004358
],
[
7.48639813,
4.44536892,
7.57157424
],
[
2.74915956,
0.53970952,
7.17588403
],
[
5.21792758,
4.44532236,
2.6557339
]
] |
[
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_3314"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8569313492655686583741151
|
8569313492655686583741151452584666091407302578339268026565200469753401371014639379723146509531886346490735811784105877242958380680010966410379577740599295
| 2025-04-16T17:26:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,981.1333
|
[
[
-0.19080406,
-0.26370581,
366.86412788
],
[
0.19080406,
0.26370581,
-366.86412788
],
[
0.13353199,
0.26430746,
-171.23030946
],
[
-0.13353199,
-0.26430746,
171.23030946
],
[
-0.05572565,
-0.0077449,
-33.04934372
],
[
0.05572565,
0.0077449,
33.04934372
]
] |
[] | null | null | null | null | null | null | 366.864272
| 190.38141
| null |
CO_1281865459113210561301265
|
12818654591132105613012659040433880206258717820200366438192930853213723766604842440332059530430002637811004446491801867782454558091445253563513225184711322
|
661418142980772655739393945721875300800830383058538471234439028936078255473317268013613823540771354172070421486111908797179857839229490477475037456601500
|
[
[
4.54095918,
0,
0
],
[
-0.00000737,
3.02730577,
0
],
[
-2.27050635,
-1.51369908,
5.03061965
]
] |
[
[
-0.00019516,
2.2705893,
1.25765465
],
[
2.27064067,
-0.75698293,
3.77296432
],
[
0.00004779,
0.75681822,
0.81944671
],
[
2.27039762,
0.7567881,
4.21117231
],
[
-0.00001946,
-0.75682101,
3.33475643
],
[
2.27046481,
2.27042728,
1.69586264
]
] |
[
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_6956"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8546619056212579888950771
|
8546619056212579888950771304061570702434972022240521648014409805117710093961668194377144728986000612175690028351118177896230951016158757697354294453110195
| 2025-04-16T15:09:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.55919
|
[
[
-20.35744715,
-30.30497694,
24.66397552
],
[
17.09786379,
-10.07397457,
2.46230254
],
[
23.5489283,
-6.05710133,
27.60916479
],
[
33.67221997,
-11.87820239,
25.90893072
],
[
9.52393694,
-35.20536796,
23.17624088
],
[
-27.85200763,
0.6159221,
-2.65166521
],
[
-17.7226432,
4.54177298,
31.5051275
],
[
36.76636817,
39.8740124,
-33.95997901
],
[
1.09099372,
-16.29599322,
2.9255157
],
[
-6.01506028,
-9.33182483,
-3.03590386
],
[
10.15179478,
-0.26305492,
-25.03974136
],
[
-4.90062178,
39.28511038,
-20.59115976
],
[
-2.50743589,
-24.17386173,
13.25286936
],
[
1.81782154,
-17.42747476,
3.77172178
],
[
-20.31004002,
42.37049217,
-52.00501999
],
[
4.96979448,
36.24644294,
-12.37174455
],
[
13.36287956,
-14.31846643,
-5.18163648
],
[
-4.39344372,
-1.70010835,
-7.86243448
],
[
-25.95663854,
-10.82715743,
-54.87453004
],
[
-26.52556631,
-4.30922203,
10.34056969
],
[
1.0300277,
-26.14947148,
-12.0031217
],
[
-15.35537153,
-24.8648263,
-12.86382437
],
[
17.36056197,
41.17656131,
5.86280605
],
[
7.25554465,
18.12640139,
40.92497327
],
[
-0.56285473,
-8.39328807,
2.83242256
],
[
3.00637216,
17.1074558,
2.85998796
],
[
10.16818719,
-1.7732199,
23.56087818
],
[
-0.97385414,
-40.62815392,
-3.15386195
],
[
-21.74556117,
3.33632627,
2.65419805
],
[
13.81176429,
-2.72185236,
-25.27185176
],
[
-9.32980983,
-29.78727651,
30.64928043
],
[
-37.16839136,
-8.33641492,
-7.83635209
],
[
16.50939525,
-2.01194185,
1.63684052
],
[
6.06555291,
17.16487455,
7.65973659
],
[
-9.60258982,
-12.93907691,
-4.81786216
],
[
-14.77022659,
7.4594597,
9.67564532
],
[
4.3142243,
35.24989967,
-2.62260944
],
[
-12.31773267,
50.77459649,
9.56358529
],
[
28.07307048,
-1.43186204,
-14.9768772
],
[
14.66646386,
26.31939135,
-8.67139905
],
[
12.93126888,
6.06368485,
-5.39256881
],
[
-5.7928638,
7.96635095,
-1.11375985
],
[
2.26371167,
-8.47612443,
19.70720822
],
[
-4.65646381,
-8.07971957,
-17.55471003
],
[
-10.09151421,
0.69415484,
-1.57392943
],
[
9.4493772,
-26.61288737,
12.22256166
]
] |
[] | null | null | null | null | null | null | 70.087648
| 30.442641
| null |
CO_1523742626873523085211202
|
1523742626873523085211202872174013793128899961598405288308749053084234288245675965078576889946755687777111817437494354340336450416370400127229423041911286
|
10987219081145033244205909251542159545387900365591023407438334676570833224099343678994258558576400247821229194027771215125522997132549266998650539852407115
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.47569,
7.01878998,
6.93107202
],
[
4.50907601,
7.01571001,
2.33467901
],
[
4.40461203,
2.33895403,
6.98504799
],
[
4.19189097,
2.538531,
2.03523798
],
[
1.49427998,
6.99107601,
6.92477
],
[
1.56314102,
6.89158503,
2.38994602
],
[
1.51553798,
2.37650899,
6.89599498
],
[
1.20799101,
1.97412701,
2.60692399
],
[
3.067253,
4.71366398,
4.63485498
],
[
3.03140601,
4.89234898,
9.092765
],
[
2.90567201,
0.00723502,
4.73644601
],
[
2.97312099,
9.15812998,
0.12124001
],
[
0.116157,
4.629212,
4.51121902
],
[
0.08212498,
4.70432902,
9.29045202
],
[
5.87460599,
9.07675803,
4.91804001
],
[
0.00600701,
9.27823401,
9.29368201
],
[
4.41439498,
5.65525298,
5.50971198
],
[
4.44231998,
5.60013297,
0.92617698
],
[
4.56034201,
0.74642398,
5.907622
],
[
4.58035401,
0.98805097,
0.93229898
],
[
1.44154498,
5.65194599,
5.49323102
],
[
1.58261299,
5.74508399,
0.83474002
],
[
1.41171298,
0.73796001,
5.681937
],
[
1.47570998,
0.85985699,
0.87341499
],
[
4.45671699,
8.41888698,
8.36773502
],
[
4.432843,
8.23837198,
3.87905498
],
[
4.38034301,
3.85862202,
8.28014602
],
[
4.41673902,
3.90942298,
3.59738499
],
[
1.60958299,
8.34830299,
8.39196599
],
[
1.41485899,
8.398772,
3.85389398
],
[
1.54455398,
4.03089001,
8.15720201
],
[
1.61819403,
3.58569198,
3.71314701
],
[
2.96633102,
6.18062798,
7.83058201
],
[
2.94882499,
5.96998601,
3.16931701
],
[
2.96409598,
1.59265699,
7.96676599
],
[
3.006926,
1.34880598,
3.160498
],
[
5.81328901,
5.97983601,
7.83126798
],
[
0.139896,
5.74501202,
3.00926999
],
[
5.86892702,
1.516495,
8.02368302
],
[
2.884578,
7.79910401,
6.02115798
],
[
2.99300499,
7.91659702,
1.535222
],
[
2.99313802,
3.12833,
5.92632302
],
[
0.02152402,
7.76791599,
6.073994
],
[
0.00771498,
7.96704502,
1.61117301
],
[
0.06204598,
3.19376701,
5.96705501
],
[
5.86865598,
3.31762798,
1.38076399
]
] |
[
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_7369"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8554582434763519842791592
|
8554582434763519842791592117908885067522694481358495219102871813807870663739842979918615475484378162639864349023852874186743010423051010846534871353063764
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.638876
|
[
[
30.93091773,
-0.43646601,
-21.46324522
],
[
-30.30620145,
-3.58771839,
-7.69143704
],
[
-30.5352054,
-34.50198492,
2.10052934
],
[
28.19955036,
33.2372163,
-5.09484005
],
[
13.64320853,
6.31845608,
-10.4569468
],
[
14.78972518,
28.57573608,
30.68382827
],
[
17.60369135,
30.96354173,
-43.45886924
],
[
1.83035891,
31.19851341,
-14.54821896
],
[
-4.37752723,
-49.35365574,
72.36563672
],
[
-6.61205034,
-17.75040453,
-1.21056817
],
[
-20.61343581,
-15.39100402,
-3.42913941
],
[
16.55487147,
30.15091097,
-10.50471067
],
[
-40.59261966,
-19.97518867,
-5.47365629
],
[
-15.06081208,
19.18614256,
33.23732106
],
[
-26.56839784,
11.35072083,
88.64925339
],
[
-15.45679734,
-27.37710364,
-5.94525083
],
[
12.35467349,
-35.45909699,
-10.76267243
],
[
8.54854345,
-26.04133615,
-5.64629784
],
[
10.78092583,
-24.11231501,
-35.04098915
],
[
11.48638673,
1.46876776,
4.61298164
],
[
5.16206769,
20.98421353,
-28.51717663
],
[
18.2381327,
40.55206871,
-22.40555293
]
] |
[] | null | null | null | null | null | null | 93.238451
| 41.007415
| null |
CO_8705703153776453634621790
|
8705703153776453634621790463289794592254525672170726512400087294314592239865206981743878492900240168638925385022656246321730988900000898001583000260981347
|
8258786376437361585891059566756504191245785327895055792186100149450851202612161486929993591900707864331169370092305661926760204351196737192161069789939155
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.81351499,
3.39077001,
3.306351
],
[
3.534471,
2.21226899,
5.84625802
],
[
4.51555102,
2.29951699,
1.191462
],
[
0.68370902,
3.24579201,
8.13831001
],
[
1.89247601,
0.58233898,
1.25478599
],
[
3.15685599,
4.92507098,
8.01573197
],
[
0.58725498,
0.17046598,
6.08104503
],
[
4.43966399,
4.88632599,
3.40839198
],
[
3.54713803,
3.52850099,
4.31194002
],
[
0.997176,
2.025167,
0.16600502
],
[
4.34536,
3.77000102,
9.09642199
],
[
3.49200199,
0.80564299,
0.16288002
],
[
1.71262999,
4.74802398,
9.18473802
],
[
4.38118202,
0.76601799,
4.74233999
],
[
1.04201298,
4.73052002,
4.30015799
],
[
0.22861198,
3.64384702,
2.280832
],
[
5.061487,
2.176354,
6.809947
],
[
2.76549698,
2.20994903,
2.14514
],
[
2.31701899,
3.493863,
7.09159402
],
[
0.12635001,
0.81368199,
2.16076502
],
[
2.30151601,
0.66864901,
6.77721098
],
[
2.70034298,
4.79919802,
2.45263903
]
] |
[
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_2118"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8549029890959583456862910
|
8549029890959583456862910980237061735162707361764242656026878930260487823989188079790539188903293446562679107280029938301554615718078445830110959895878871
| 2025-04-16T16:57:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.378876
|
[
[
17.41741417,
-64.5338322,
5.38821716
],
[
22.18655379,
55.10081258,
36.57406013
],
[
-1.12017548,
3.31397293,
-5.88703452
],
[
-36.39990046,
3.76380898,
8.87043075
],
[
-11.36986975,
-36.49459581,
-40.94470289
],
[
-23.82859958,
24.61395174,
-11.36524518
],
[
35.68260859,
8.66981807,
12.57628927
],
[
40.51893422,
0.51067608,
-41.23125157
],
[
-17.82516019,
17.55576665,
26.95875116
],
[
-0.70592975,
45.52070888,
19.47905082
],
[
-27.46960221,
4.17552895,
-31.66257312
],
[
-41.67647719,
-13.29576376,
-23.2708663
],
[
-18.24082636,
-58.2493011,
13.40012813
],
[
-20.25986249,
-23.99779208,
45.71197472
],
[
-5.63218601,
-22.01656399,
-1.31295237
],
[
-6.44135386,
-40.44734759,
-12.82302171
],
[
13.39169043,
7.51167345,
4.11105076
],
[
45.08872051,
48.58214219,
6.44829412
],
[
-33.65869618,
-0.6913703,
-0.43706765
],
[
-31.35650462,
7.2865874,
-40.48661118
],
[
44.9089776,
17.90337224,
46.11806248
],
[
11.76307074,
-29.22814375,
13.13687702
],
[
-35.52340022,
32.63735789,
-0.61536917
],
[
80.55056694,
11.80854668,
-28.73649768
]
] |
[] | null | null | null | null | null | null | 86.334361
| 47.294662
| null |
CO_8807051994686544690711856
|
8807051994686544690711856227943955722950827277537402955373207200794819233984701544988473430367539400876991995190902027357763838074043538736198871075685911
|
191885959483901414618039382974668859614480789938371668816067322133319750936040740432802171523387969721708119293900638078086272087709977777473368700125838
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74028,
6.58761,
1.26373698
],
[
3.73043,
2.73120301,
1.17136797
],
[
0.09365099,
6.73700902,
1.30226198
],
[
0.02430199,
2.96752701,
1.05704399
],
[
5.70172823,
3.15613224,
3.63442481
],
[
5.74295125,
-0.87487578,
3.62577583
],
[
1.73548823,
2.73444824,
3.64212481
],
[
1.86504421,
-1.12439476,
3.77686879
],
[
3.711519,
4.60328501,
0.68140302
],
[
3.74094401,
0.79240398,
0.84383102
],
[
0.23888098,
4.84861698,
0.79691099
],
[
0.24536399,
1.02923202,
0.82223101
],
[
-1.55369875,
4.97034622,
4.07848681
],
[
5.7727752,
1.07148122,
3.80268783
],
[
1.74128325,
4.69380321,
4.1249418
],
[
2.02882721,
0.89366623,
4.08903283
],
[
3.76033222,
2.88580421,
3.14954483
],
[
3.75090524,
6.16495724,
3.23887683
],
[
-0.03913779,
2.90473722,
3.17730181
],
[
0.06590622,
-0.82753675,
3.31066184
],
[
5.65571997,
6.51678,
1.43064303
],
[
5.67452,
3.16944898,
1.55870302
],
[
1.93837002,
6.371395,
1.73310502
],
[
1.71064701,
2.72666098,
1.69032898
]
] |
[
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_5066"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8549958705007303304639950
|
8549958705007303304639950839078060349666438406039312596567953091771152113945405091267928239034473275223930911644402129880863822214440579939799169810457410
| 2025-04-16T15:43:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.84077
|
[
[
0.01891817,
-0.01891817,
0
],
[
-0.01891817,
0.01891817,
0
],
[
0.00445668,
0.01361494,
-24.93331328
],
[
-0.00445668,
-0.01361494,
24.93331328
],
[
0.01361494,
0.00445668,
-24.93331328
],
[
-0.01361494,
-0.00445668,
24.93331328
]
] |
[] | null | null | null | null | null | null | 24.933317
| 16.63113
| null |
CO_6623451778990348977812715
|
6623451778990348977812715374933017027881896035794665881361427780524403718424859207270756212983923629885063095185240205606780348576210241256802019420296322
|
2157063368271072129909525999394993500590132331765404462561446769261500681224423501456220772072426187273230126553336115324073889487444082223167575176321125
|
[
[
3.64859162,
0,
0
],
[
1.23905367,
3.43175856,
0
],
[
-2.44385593,
-1.71590265,
4.731617
]
] |
[
[
0.92918506,
2.57395055,
1.1829043
],
[
1.51460366,
-0.85809509,
3.5487128
],
[
0.30980142,
0.85793491,
0.77074179
],
[
2.13398712,
0.85792043,
3.9608754
],
[
-0.30977184,
-0.85791418,
3.13655029
],
[
2.75356033,
2.57376948,
1.5950669
]
] |
[
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_6630"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8552701916116167820693605
|
8552701916116167820693605448377813403565120303649598578293703983466523670557520262849053194052326390192845599798650412486877325984753945903186373890033994
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.086228
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-51.75109531,
-26.32270052
],
[
0,
51.75109531,
26.32270052
],
[
0,
51.74274876,
-26.3466841
],
[
0,
-51.74274876,
26.3466841
]
] |
[] | null | null | null | null | null | null | 58.064273
| 38.708369
| null |
CO_8215975214871561780759791
|
8215975214871561780759791525527753650361086796228235048848557544747106845006479030258314143935737092390735450779494420912742595301914836031055679153598954
|
10192827649930092573251050463662384293236285492533371490281765249562498337783473254523000695493987053219760827020999946591748481783156498760883817756008588
|
[
[
3.88355769,
0,
0
],
[
0,
2.60783683,
0
],
[
0,
-0.00008358,
5.17427981
]
] |
[
[
1.94177884,
1.30387658,
2.5871398
],
[
0,
0,
0
],
[
1.94177884,
0.50821269,
1.00839091
],
[
1.94177884,
2.09954051,
4.1658887
],
[
0,
0.79563074,
3.5955317
],
[
0,
1.81212241,
1.57874786
]
] |
[
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_1775"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8552123428584495444672489
|
855212342858449544467248992462060771254929419890148383597214998602227445102934575926514172185158863663717803911811193850539575513856518761644585639974752
| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,981.861468
|
[
[
-0.04533635,
0.04533635,
0
],
[
0.04533635,
-0.04533635,
0
],
[
-0.01194281,
-0.07139751,
-35.89675948
],
[
0.01194281,
0.07139751,
35.89675948
],
[
-0.07139751,
-0.01194281,
-35.89675948
],
[
0.07139751,
0.01194281,
35.89675948
]
] |
[] | null | null | null | null | null | null | 35.896832
| 23.952593
| null |
CO_5834918289863549672677406
|
583491828986354967267740696295681770567690063483928416447093553406474101997755052338432465569652227241819102723963591097973432088723517455668099935352670
|
7945576875619025208480013590433109131601728008145107259978700662374321804352591796668492429484578614412926382107527555404413115285370156934347382175817448
|
[
[
4.56377785,
0,
0
],
[
-0.00001016,
4.56377785,
0
],
[
-2.28192472,
-2.2819298,
5.82439554
]
] |
[
[
-0.00020098,
3.42300625,
1.45609873
],
[
2.28204382,
-1.14115832,
4.36829643
],
[
0.00004559,
1.14093671,
0.94874638
],
[
2.28179713,
1.14091109,
4.87564885
],
[
-0.00002578,
-1.1409169,
3.86094408
],
[
2.28186843,
3.42276464,
1.96345114
]
] |
[
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_7199"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8556409646083221970787842
|
8556409646083221970787842245446807766074260874697159114420991632333294295437261683829165221412085069393870558044885000913608381865253369741124815148024715
| 2025-04-16T18:30:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.772615
|
[
[
9.89522515,
-16.84080463,
75.23878466
],
[
30.74387782,
32.94819084,
-59.49702669
],
[
13.97557629,
14.55657258,
-35.74944466
],
[
-14.32463715,
-8.12652479,
10.63440857
],
[
35.1381123,
-27.02191396,
-39.24935898
],
[
-14.4860355,
-23.04622107,
26.2262212
],
[
-27.66489071,
10.29633894,
-62.91167005
],
[
2.9254806,
-5.84353113,
70.2414528
],
[
-14.17492963,
-2.6979809,
-25.38778098
],
[
-2.72375552,
2.86036593,
-7.60355623
],
[
22.146094,
14.64241063,
-18.64583682
],
[
-11.30944252,
2.84270003,
-10.75457759
],
[
23.91923009,
-5.06036894,
29.09818707
],
[
2.86068757,
-8.85752956,
-9.13507399
],
[
-2.20094779,
1.65813724,
-5.73917411
],
[
16.01190717,
-4.90047484,
-9.63641711
],
[
2.58512331,
6.1161084,
58.57766688
],
[
-21.10187774,
-0.43933463,
-23.76237931
],
[
4.66302638,
15.36479565,
44.82497987
],
[
15.72364444,
-13.08914825,
1.49462619
],
[
-59.08346668,
31.17734241,
-32.23692276
],
[
7.58668109,
-21.55533808,
51.12642801
],
[
-21.10466936,
5.0162152,
-27.1535289
]
] |
[] | null | null | null | null | null | null | 77.732895
| 40.72491
| null |
CO_1275174911429603812015592
|
12751749114296038120155927025557895939731331866589881509297403762142995773380520627247624300935651492896440675884186508464825836659819760399113152546244654
|
1865994828670164588953769219847102589437286877261948987695714618905888514322926052749894399216840719826508179195461162411067635815182110792534259435095597
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.806878,
3.31430898,
3.39877001
],
[
3.329974,
2.17444499,
5.792662
],
[
4.33538802,
2.01969102,
1.53889898
],
[
0.83273999,
3.34844599,
7.830989
],
[
1.92288302,
0.362273,
1.36672201
],
[
3.32609503,
5.15982998,
7.960646
],
[
0.785312,
0.53432699,
5.85639801
],
[
4.48173501,
4.92026599,
3.43677499
],
[
1.77726402,
1.860451,
4.703652
],
[
3.55153401,
3.54912001,
4.49756201
],
[
4.91032201,
2.75039198,
9.218539
],
[
3.64489701,
0.61292601,
0.254175
],
[
1.68476701,
4.77953601,
9.02295202
],
[
4.26591398,
0.73642799,
4.74725398
],
[
0.97975199,
4.62905901,
4.58133802
],
[
0.09421202,
3.36273701,
2.53085899
],
[
0.00406101,
2.268295,
6.382247
],
[
2.59004101,
2.089017,
2.12620498
],
[
2.55965999,
3.41216698,
6.98785798
],
[
0.22010302,
0.657854,
2.177056
],
[
0.07476999,
4.90927498,
7.34140802
],
[
2.475469,
0.72175702,
6.71536598
],
[
2.81850202,
4.76127897,
2.53307497
]
] |
[
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_2773"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8557140774243220856817137
|
8557140774243220856817137054043256994979512919691491155722170062355852965208922846117253932933952243530530288594329796990176085882070501088843703688006583
| 2025-04-16T17:07:04
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,935.622468
|
[
[
11.9516149,
-12.53519981,
20.26492082
],
[
-11.9516149,
12.53519981,
-20.26492082
],
[
11.95568654,
12.54026493,
-20.27421187
],
[
-11.95568654,
-12.54026493,
20.27421187
],
[
11.96844106,
-13.89011622,
-20.25695196
],
[
-11.96844106,
13.89011622,
20.25695196
],
[
-11.96914747,
-13.89623796,
-20.26636901
],
[
11.96914747,
13.89623796,
20.26636901
],
[
23.82168734,
31.18168725,
-23.7297485
],
[
-23.82168734,
-31.18168725,
23.7297485
],
[
-23.79826351,
31.17165441,
-23.74330739
],
[
23.79826351,
-31.17165441,
23.74330739
],
[
-23.82989402,
-31.20763657,
-23.72004465
],
[
23.82989402,
31.20763657,
23.72004465
],
[
23.79927115,
-31.2008291,
-23.73353361
],
[
-23.79927115,
31.2008291,
23.73353361
],
[
-33.34430889,
6.23631933,
4.01860143
],
[
33.34430889,
-6.23631933,
-4.01860143
],
[
-33.37147565,
-6.23408745,
-4.02123903
],
[
33.37147565,
6.23408745,
4.02123903
],
[
-33.3510184,
6.22874232,
-4.01989561
],
[
33.3510184,
-6.22874232,
4.01989561
],
[
33.38035418,
6.22349487,
-4.02676621
],
[
-33.38035418,
-6.22349487,
4.02676621
]
] |
[] | null | null | null | null | null | null | 45.873968
| 35.676942
| null |
CO_8247089591949217527848950
|
8247089591949217527848950780505576203009640830307974029323893322401187639130106591741747469775342389685838710711364707478902067566510231050925135602107584
|
4586260385768436712145239916572873927161983999069130574766878123217191682066952029494061007622150248530054975342029752246040343959918914074765164991864575
|
[
[
6.81517205,
0,
0
],
[
0.00002879,
5.3612117,
0
],
[
0,
0,
10.85080378
]
] |
[
[
2.47018916,
3.17704913,
4.02557081
],
[
4.34501174,
2.18416275,
6.82523303
],
[
5.87765748,
2.18416462,
1.39978776
],
[
0.93754342,
3.17704751,
9.45101621
],
[
2.47017488,
0.4964434,
1.39983126
],
[
4.34502602,
4.86476866,
9.4509727
],
[
0.93752915,
0.49644136,
6.82518953
],
[
5.87767176,
4.86477071,
4.02561432
],
[
2.15705516,
1.88777381,
5.53708212
],
[
4.6581458,
3.47343807,
5.31372173
],
[
1.25059105,
1.88779544,
0.11171513
],
[
5.56460997,
3.4734165,
10.73908841
],
[
4.65813153,
0.79283216,
0.11167992
],
[
2.15706943,
4.56837972,
10.73912362
],
[
5.5645957,
0.79281059,
5.53711732
],
[
1.25060521,
4.56840135,
5.31368652
],
[
0.24762849,
3.26099286,
2.93107281
],
[
6.56757247,
2.10021902,
7.91973104
],
[
3.65522186,
2.10016902,
2.49436362
],
[
3.1599791,
3.26104292,
8.35644004
],
[
0.24761421,
0.58038701,
2.49432896
],
[
6.56758675,
4.78082493,
8.3564747
],
[
3.15996483,
0.58043701,
7.91976563
],
[
3.65523613,
4.78077487,
2.93103815
]
] |
[
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_3935"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8576707368178322460103927
|
8576707368178322460103927309610817587618364308446908862790653973746962207911515074113357336547902719520614126956676470218145615985064673287957215582997260
| 2025-04-16T20:40:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.792752
|
[
[
0.02110787,
-0.02110787,
0
],
[
-0.02110787,
0.02110787,
0
],
[
0.00621263,
0.01379672,
-40.49374029
],
[
-0.00621263,
-0.01379672,
40.49374029
],
[
0.01379672,
0.00621263,
-40.49374029
],
[
-0.01379672,
-0.00621263,
40.49374029
]
] |
[] | null | null | null | null | null | null | 40.493743
| 27.005779
| null |
CO_1417802942934588605019961
|
1417802942934588605019961254732028242474662067149083257448506784649808632084883025969185708929563056627574027584037655305136693242088709496253089093784418
|
10171543915743043314248749735770676841703722930635112177868250392139325416908538545402338399101614515486480854278218918728844663684762311339692296610809494
|
[
[
3.62636343,
0,
0
],
[
1.39474872,
3.34741508,
0
],
[
-2.51058974,
-1.67372999,
4.7272657
]
] |
[
[
1.04596351,
2.51069018,
1.18181618
],
[
1.46455901,
-0.83700505,
3.54544888
],
[
0.34872488,
0.83684939,
0.77003284
],
[
2.16179747,
0.83683567,
3.95723227
],
[
-0.34869356,
-0.83682851,
3.13366559
],
[
2.85921585,
2.51051353,
1.59359957
]
] |
[
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_6648"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8576934264784825830275551
|
8576934264784825830275551502775976555746618225255543113404315992640585590234623714752908714041914712428836461268405185103340770029950304269147566625030963
| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.691535
|
[
[
-32.09138511,
50.1281424,
-76.85742076
],
[
32.09138511,
-50.1281424,
76.85742076
],
[
-32.0228701,
-50.15344817,
76.96762007
],
[
32.0228701,
50.15344817,
-76.96762007
],
[
-32.09138511,
50.1281424,
76.85742076
],
[
32.09138511,
-50.1281424,
-76.85742076
],
[
32.0228701,
50.15344817,
76.96762007
],
[
-32.0228701,
-50.15344817,
-76.96762007
],
[
167.90090958,
-70.48847205,
142.77041879
],
[
-167.90090958,
70.48847205,
-142.77041879
],
[
-167.9543756,
-70.48929084,
142.71456688
],
[
167.9543756,
70.48929084,
-142.71456688
],
[
-167.90090958,
70.48847205,
142.77041879
],
[
167.90090958,
-70.48847205,
-142.77041879
],
[
167.9543756,
70.48929084,
142.71456688
],
[
-167.9543756,
-70.48929084,
-142.71456688
],
[
101.18161968,
-31.42187834,
36.80365865
],
[
-101.18161968,
31.42187834,
-36.80365865
],
[
101.32212703,
31.4256912,
-36.78115157
],
[
-101.32212703,
-31.4256912,
36.78115157
],
[
101.18161968,
-31.42187834,
-36.80365865
],
[
-101.18161968,
31.42187834,
36.80365865
],
[
-101.32212703,
-31.4256912,
-36.78115157
],
[
101.32212703,
31.4256912,
36.78115157
]
] |
[] | null | null | null | null | null | null | 231.397623
| 146.954283
| null |
CO_5844098418497341675669633
|
5844098418497341675669633357957106888403650026952097836992819180250819592306967981797586385062191650088770925418530918991911448206528148204086201352497101
|
1749021180633799156638496409934477881345907625409732369287882468683676285711795058120662802334865195339700929476328547347937842994444480038720855310063738
|
[
[
6.46322099,
0,
0
],
[
0.00002163,
3.31202521,
0
],
[
0,
0,
9.76489987
]
] |
[
[
2.34261967,
1.96270313,
3.62270821
],
[
4.1206231,
1.34932222,
6.14219176
],
[
5.57411953,
1.3493234,
1.25970277
],
[
0.88912329,
1.96270211,
8.50519735
],
[
2.3426089,
0.30669058,
1.25974192
],
[
4.12063392,
3.00533487,
8.50515819
],
[
0.88911247,
0.30668931,
6.1421526
],
[
5.5741303,
3.00533615,
3.62274736
],
[
2.04565795,
1.16622043,
4.98295367
],
[
4.41758487,
2.14580493,
4.7819463
],
[
1.18600574,
1.16623376,
0.10053511
],
[
5.27723713,
2.1457916,
9.66436457
],
[
4.41757406,
0.48979232,
0.10050344
],
[
2.04566872,
2.82223303,
9.66439628
],
[
5.27722636,
0.489779,
4.98298534
],
[
1.18601636,
2.82224641,
4.78191463
],
[
0.23483702,
2.01456151,
2.63774306
],
[
6.22840575,
1.29746389,
7.12715691
],
[
3.4664556,
1.29743298,
2.24473796
],
[
2.99678717,
2.01459243,
7.52016186
],
[
0.23482625,
0.35854886,
2.24470678
],
[
6.22841657,
2.9534765,
7.52019304
],
[
2.9967764,
0.35857978,
7.12718804
],
[
3.46646642,
2.95344558,
2.63771188
]
] |
[
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_4034"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8575519518333236756331851
|
8575519518333236756331851462156024337636552715983963621105615661283947794685970537238574368884000241301293460296733567076919933043091964425624764316127880
| 2025-04-16T21:21:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.816577
|
[
[
0.0121526,
-0.0121526,
0
],
[
-0.0121526,
0.0121526,
0
],
[
-0.01413958,
-0.01679106,
-61.59108461
],
[
0.01413958,
0.01679106,
61.59108461
],
[
-0.01679106,
-0.01413958,
-61.59108461
],
[
0.01679106,
0.01413958,
61.59108461
]
] |
[] | null | null | null | null | null | null | 61.591089
| 41.066454
| null |
CO_6639021902317807410437015
|
663902190231780741043701511079394138712493324693265292520200888387382190842057554722585148077338233550741631086908682394159575396353214454857941635245614
|
8112220551120181132859623559830790182503404465426401746497491370776160233389485373209905866355676764603756027679922561998856697362149846880683095163963658
|
[
[
4.155405,
0,
0
],
[
1.9554775,
3.66653766,
0
],
[
-3.05548029,
-1.83329226,
5.48787498
]
] |
[
[
1.46651008,
2.75004445,
1.37196838
],
[
1.58889197,
-0.91679918,
4.11590593
],
[
0.48891244,
0.91662975,
0.89392988
],
[
2.56648944,
0.91661551,
4.59394449
],
[
-0.48887294,
-0.916606,
3.63786737
],
[
3.54427474,
2.74985116,
1.85000694
]
] |
[
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_6723"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8577118130185804844495111
|
8577118130185804844495111129151263533443309975576885977703803928989035987921750879282309404575550608557339598715007121726136231659889316576299342098053132
| 2025-04-16T18:43:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -79,406.600168
|
[
[
-0.14689495,
0.03121772,
0.18838306
],
[
-0.09176387,
-0.30555774,
-0.00880125
],
[
0.20789608,
-0.54347505,
-0.40093175
],
[
0.19455406,
-0.11345243,
-0.01594451
],
[
0.24858662,
0.24492043,
0.13372083
],
[
-0.01700113,
0.57379697,
0.05976273
],
[
0.29437767,
-0.03017525,
0.07931738
],
[
0.17660135,
0.15645894,
0.16098555
],
[
0.02524264,
-0.06333777,
-0.11502661
],
[
-0.05457842,
0.68159651,
-0.15266703
],
[
-0.15443713,
-0.23818997,
0.29411182
],
[
-0.17479642,
0.55488588,
0.270639
],
[
-0.285765,
0.40970524,
0.17273244
],
[
-0.04966704,
-0.0459799,
-0.02030323
],
[
-0.04125028,
0.52110757,
-0.39320779
],
[
0.39257105,
0.30496998,
-0.1811911
],
[
-0.4863638,
-0.03517044,
0.27450112
],
[
-0.14296998,
-0.58415172,
-0.23791731
],
[
-0.16237088,
0.40147733,
0.23175339
],
[
-0.19940232,
-0.17059144,
0.10386749
],
[
-0.08819564,
0.13049547,
0.40687852
],
[
-0.36101074,
0.62951582,
0.37855038
],
[
-0.14343883,
0.27383634,
0.01370583
],
[
-0.40443684,
0.40985218,
0.38784171
],
[
-0.00484145,
0.06156059,
0.01584682
],
[
0.13921998,
-0.10705776,
0.06586353
],
[
-0.03109173,
0.01202662,
0.12755011
],
[
-0.28510049,
-0.5027494,
-0.01176076
],
[
0.02483692,
-0.03829105,
-0.11320073
],
[
0.29837938,
0.10762457,
0.11464892
],
[
-0.15761325,
0.06272197,
0.04041789
],
[
-0.14001755,
-0.15561239,
0.1919864
],
[
0.12776698,
0.22933266,
-0.35643514
],
[
-0.18883096,
-0.80921655,
0.11846178
],
[
0.1816526,
-0.11924546,
-0.36037399
],
[
0.39415938,
-0.20448187,
0.10406342
],
[
-0.21870526,
-0.04050877,
0.00679332
],
[
0.14376755,
0.15314976,
-0.07630889
],
[
-0.08008012,
0.08005209,
-0.23664382
],
[
-0.87952261,
-0.72466588,
-0.30089126
],
[
-0.04041081,
0.29127122,
-0.05942695
],
[
0.01854728,
0.23752547,
-0.06590543
],
[
-0.43121883,
-0.06773159,
0.20270469
],
[
0.2167044,
-0.2210351,
-0.06126698
],
[
0.19859087,
-0.06981625,
-0.26728085
],
[
-0.20745525,
-0.04774292,
0.26141081
],
[
0.07577718,
-0.28962003,
-0.49301045
],
[
-0.14182275,
-0.26229245,
-0.24076471
],
[
0.25845837,
-0.18402462,
0.07274093
],
[
0.0378992,
0.15228907,
-0.12311438
],
[
0.49710331,
-0.22821319,
-0.06914468
],
[
0.0995719,
-0.19090175,
-0.17352293
],
[
0.23250905,
0.22469421,
-0.43241532
],
[
0.41674347,
0.23465004,
-0.20647564
],
[
0.04308352,
-0.0613927,
0.06585645
],
[
-0.23611918,
0.00798981,
-0.20707048
],
[
-0.19967525,
-0.0015252,
0.10033437
],
[
0.41097846,
-0.10700878,
0.13532304
],
[
0.32607785,
-0.32330746,
-0.0926594
],
[
-0.24706143,
-0.08243771,
0.16025792
],
[
-0.0237735,
0.13507106,
0.13827547
],
[
0.18467524,
-0.34729783,
0.5044425
],
[
0.08683153,
0.17040967,
0.01649037
],
[
-0.08615968,
0.04348216,
0.82735811
],
[
0.19123074,
-0.09629756,
-0.1325034
],
[
0.11773414,
-0.0057299,
0.29637853
],
[
-0.03568828,
0.10333578,
-0.30071629
],
[
0.24003708,
0.06987938,
-0.11225622
],
[
-0.10887003,
0.46117721,
-0.12943205
],
[
0.18899886,
-0.09601075,
-0.53600281
],
[
-0.16894053,
-0.23930945,
-0.43353452
],
[
-0.36871374,
-0.1195954,
-0.14541874
],
[
0.11757332,
0.16923414,
0.2025368
],
[
0.07495159,
0.42965173,
0.13189495
],
[
0.01143912,
0.12172905,
-0.07390912
],
[
0.57518938,
-0.059,
0.12978198
],
[
-0.03389722,
0.38968854,
0.23611211
],
[
-0.24744619,
0.16393091,
0.05910504
],
[
0.04340515,
0.03926331,
-0.24945412
],
[
-0.27544562,
-0.01937287,
-0.20126357
],
[
0.17993175,
-0.10711381,
-0.1504142
],
[
0.33088447,
-0.13840146,
-0.27159766
],
[
-0.160265,
0.05499122,
-0.16477066
],
[
0.22401556,
-0.21324121,
0.10644904
],
[
-0.17057049,
-0.27246516,
0.07141846
],
[
0.02848216,
0.21934908,
-0.06201557
],
[
0.16794704,
-0.01404162,
0.2318723
],
[
0.26187966,
0.1825133,
0.23765146
],
[
-0.21914608,
-0.15163137,
-0.02371744
],
[
0.26944279,
-0.07153057,
0.45399885
],
[
-0.09392581,
-0.02834909,
0.13560277
],
[
0.0371996,
-0.09724887,
-0.52613814
],
[
-0.17311013,
-0.16342723,
-0.08595696
],
[
-0.26295015,
-0.34412145,
0.3654813
],
[
-0.09070752,
-0.37931312,
-0.01311806
]
] |
[] | null | null | null | null | null | null | 1.178659
| 0.391721
| null |
CO_3772067080783214918870627
|
3772067080783214918870627718989082655279496836836874758557205629862297376699212613232325884024912279549920054484257076999787530646068609632882851488232065
|
10888116873737733472416492634127825173738208256766063667412608427945336081086001447126401402184285912594954227329997351317748662193898676994030789542349718
|
[
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] |
[
[
7.02062911,
8.82449781,
3.48056968
],
[
7.1551629,
3.22310516,
3.4144279
],
[
1.84546748,
8.81759338,
3.44195736
],
[
1.77200937,
3.13627011,
3.51264508
],
[
8.48746675,
7.73109385,
5.80619476
],
[
8.49134212,
2.22428357,
5.84588783
],
[
3.28763622,
7.69275887,
5.79379749
],
[
3.33729419,
2.17462612,
5.8475896
],
[
9.53001057,
7.76555315,
1.19492745
],
[
9.67558789,
2.19246642,
1.15144589
],
[
4.45039953,
7.69301217,
1.21761424
],
[
4.46793372,
2.21713516,
1.21196572
],
[
5.8957018,
8.81463188,
8.11100552
],
[
5.91749684,
3.30854877,
8.11072795
],
[
0.682841,
8.90236578,
7.94570097
],
[
0.73346592,
3.30805198,
8.05929484
],
[
7.02231283,
6.03126744,
1.19618418
],
[
7.02809162,
0.55107873,
1.22075283
],
[
1.74334061,
6.28620305,
0.95108084
],
[
1.88311109,
0.52577043,
1.15175062
],
[
8.41749404,
10.47603136,
8.11028904
],
[
8.51355865,
4.95595047,
8.08496015
],
[
3.32959829,
10.45649773,
8.08177765
],
[
3.30517911,
4.94487861,
8.07279386
],
[
5.89840353,
6.14960853,
5.96659841
],
[
5.90303517,
0.55095932,
5.82068768
],
[
0.72924827,
6.03962584,
5.79089612
],
[
0.68839929,
0.50307119,
5.84087773
],
[
9.63177363,
10.4904823,
3.42310142
],
[
9.65752417,
4.99397826,
3.38695827
],
[
4.43469475,
10.45517294,
3.44764333
],
[
4.74582098,
4.90288893,
3.63418488
],
[
6.81376375,
7.44705262,
4.7441911
],
[
6.83716742,
1.92127264,
4.72428973
],
[
1.63853264,
7.44010728,
4.72837375
],
[
1.60298326,
1.86906409,
4.72466115
],
[
8.71653747,
9.0794526,
4.53920222
],
[
8.75140212,
3.55644873,
4.53400389
],
[
3.52706333,
9.07857378,
4.53396921
],
[
3.44494994,
3.65420894,
4.36374469
],
[
6.09725668,
7.41856133,
0.12043371
],
[
6.13094926,
1.92356462,
0.09601171
],
[
0.89949428,
7.48176738,
-0.02663625
],
[
0.95404961,
1.92946998,
0.08011942
],
[
9.3777993,
9.10588342,
9.16356705
],
[
9.41681689,
3.57731181,
9.16125523
],
[
4.19825949,
9.06938385,
9.19721469
],
[
4.24292963,
3.57789,
9.19314879
],
[
8.69902485,
6.33702298,
0.10072393
],
[
8.70503954,
0.82004061,
0.09019994
],
[
3.53237566,
6.31474199,
0.10003486
],
[
3.53999322,
0.81797805,
0.11283669
],
[
6.79708509,
10.18464722,
9.19421513
],
[
6.82472784,
4.66990083,
9.18503233
],
[
1.61611301,
10.21485111,
9.15484465
],
[
1.66143731,
4.67344531,
9.20689961
],
[
9.41080957,
6.31453785,
4.71229192
],
[
9.41068717,
0.80543694,
4.73879191
],
[
4.24712014,
6.32830666,
4.75249233
],
[
4.22385454,
0.84425019,
4.70559868
],
[
6.11649022,
10.19687307,
4.54729401
],
[
6.20630092,
4.67974508,
4.62184904
],
[
0.94253399,
10.1649425,
4.55169429
],
[
1.00633019,
4.71646356,
4.44695981
],
[
5.34806956,
8.84391911,
2.51457652
],
[
5.4233382,
3.34110025,
2.52650272
],
[
0.18507385,
8.86597665,
2.47938805
],
[
0.17368133,
3.37225443,
2.46527839
],
[
10.17128613,
7.66777614,
6.73246187
],
[
10.17292012,
2.14346646,
6.77280327
],
[
4.97365713,
7.66116165,
6.79649187
],
[
4.97826937,
2.18379045,
6.74328683
],
[
7.92632835,
7.66473246,
2.14020213
],
[
7.97875492,
2.11558583,
2.13666925
],
[
2.74077984,
7.53061114,
2.15698312
],
[
2.77316091,
2.25615461,
2.11738443
],
[
7.54548883,
8.85058834,
7.13666906
],
[
7.58789422,
3.36129362,
7.13433229
],
[
2.3817527,
8.8971185,
7.10875283
],
[
2.41294585,
3.36658439,
7.10835093
],
[
5.33558298,
6.05300289,
2.16080522
],
[
5.36144718,
0.59064633,
2.14059467
],
[
0.21016453,
6.1388985,
2.09064013
],
[
0.20884356,
0.61747121,
2.147526
],
[
10.12396293,
10.41536705,
7.11686992
],
[
10.17998541,
4.90030738,
7.11698524
],
[
4.98359953,
10.42092806,
7.1412443
],
[
4.998221,
4.91081926,
7.15225097
],
[
7.58757619,
6.11523345,
6.79387507
],
[
7.55888971,
0.60501562,
6.77453193
],
[
2.39326768,
6.11132664,
6.77169458
],
[
2.41648604,
0.64354153,
6.75431515
],
[
7.95413862,
10.41271136,
2.50705157
],
[
7.96973746,
4.90187914,
2.4952978
],
[
2.77045149,
10.39949401,
2.48436123
]
] |
[
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_7526"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8579907424038826570625826
|
8579907424038826570625826581865189023047315421069705319226537315415895569028615292575694811519422096827625498991161079344099318477391295263531097060961012
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.932653
|
[
[
7.38099594,
19.22566465,
-11.72349233
],
[
8.31064737,
-1.16463018,
9.91743862
],
[
4.83899806,
3.48965073,
-4.76337489
],
[
5.00580467,
-1.2398898,
-0.40316362
],
[
-3.40992763,
9.28803464,
3.58378634
],
[
-9.256901,
-1.14322135,
1.81893394
],
[
0.71813841,
4.46615662,
-4.50087944
],
[
2.67073033,
-1.99987306,
8.90356551
],
[
-8.19371759,
-6.84900899,
0.61567013
],
[
-0.96325477,
-5.98940484,
6.62437764
],
[
-5.0851079,
4.52955752,
-4.39764162
],
[
2.65162331,
1.82793819,
-1.24088329
],
[
-4.48243012,
-1.13523154,
-2.47616946
],
[
2.227268,
-1.67362732,
-2.24615107
],
[
-1.20590849,
-4.16753234,
4.28879961
],
[
-4.76836328,
-2.42594976,
0.51856793
],
[
13.83652421,
-7.05485496,
1.84659051
],
[
-2.03794723,
-7.69976971,
2.34829037
],
[
-4.01701311,
3.37350464,
-3.57637042
],
[
0.44943033,
-5.31324435,
3.98197545
],
[
-1.02959395,
5.14291876,
-7.12783372
],
[
-3.639995,
-3.48718102,
-1.99204434
]
] |
[] | null | null | null | null | null | null | 23.696952
| 8.553
| null |
CO_8695885419282083633783060
|
869588541928208363378306039199350371070851614427485363814081890935680395333749517243307166358004779141439004034729402959856108893228398113378610517531739
|
8115792752448159869583958734275288996996351957414433822715983954783232734272058073715917365431779175014325700333575630364583556047561307329319429437129903
|
[
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] |
[
[
1.89891407,
3.3108806,
3.39273174
],
[
3.32126543,
2.25666746,
5.86103225
],
[
4.48682067,
2.25133121,
1.1806734
],
[
0.73060821,
3.2504126,
8.08343656
],
[
1.86884115,
0.52198291,
1.19334185
],
[
3.2722375,
4.99398895,
8.0892663
],
[
0.70775582,
0.52932452,
5.82657764
],
[
4.45544719,
4.98532483,
3.42809795
],
[
3.51053352,
3.54051361,
4.54647872
],
[
0.94455817,
1.92827782,
0.10930341
],
[
4.21215827,
3.59364238,
9.14767352
],
[
3.54696264,
0.80967202,
0.08454436
],
[
1.63218697,
4.68969496,
9.15763797
],
[
4.2345609,
0.81898127,
4.73333564
],
[
0.95606951,
4.68647948,
4.55372347
],
[
0.18184716,
3.34265618,
2.51007141
],
[
5.01804535,
2.13447614,
6.75243882
],
[
2.76185249,
2.14986418,
2.15205128
],
[
2.39595,
3.3557816,
7.1184563
],
[
0.18845853,
0.59003544,
2.13959658
],
[
2.38773702,
0.60948543,
6.73262299
],
[
2.77050949,
4.90157296,
2.50732396
]
] |
[
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_2186"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8581715794550941719561770
|
8581715794550941719561770192316202116236383017110423600726643542982141414444414919069519825261904165757509232674019962192949360069911013880995011621294836
| 2025-04-16T15:18:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.010358
|
[
[
15.81596805,
44.45479699,
65.28793862
],
[
15.76786131,
-29.76283851,
36.40297888
],
[
-3.13344661,
-27.9532514,
43.08520221
],
[
-38.14143406,
21.33854251,
-20.4873622
],
[
-27.38505834,
-58.44769605,
-5.80036381
],
[
-25.79280559,
39.41488529,
-30.53971106
],
[
-5.88310247,
22.7934507,
-69.76492565
],
[
38.04326164,
14.13918557,
-5.26319254
],
[
3.16742084,
-73.41710128,
14.96485031
],
[
3.40624048,
-23.32017633,
-6.65568624
],
[
-14.48382485,
10.28468294,
-38.9128774
],
[
-20.815476,
-31.19726794,
19.63089933
],
[
16.9310082,
10.3292288,
6.9979048
],
[
-1.63517545,
-1.34289659,
-19.50637159
],
[
2.09730397,
-19.83013375,
-45.171417
],
[
-1.88246763,
8.50504741,
-52.58767454
],
[
-31.1966663,
5.38995216,
67.63283573
],
[
43.05124213,
5.13534175,
60.5026025
],
[
8.4032088,
15.36492164,
6.4802392
],
[
4.54941285,
17.25201384,
16.68475141
],
[
30.94460968,
52.52288859,
-2.38390164
],
[
-11.82808065,
-1.65356872,
-40.59670545
]
] |
[] | null | null | null | null | null | null | 80.553639
| 49.492155
| null |
CO_2550394263151457510198882
|
2550394263151457510198882725758025971285331617738144969360932991677764811554550688167142980332113891720681916459042440717510335488848703510456136699349066
|
9391320186765575117663502935362173489574264202695906931254490510258336184949901357617029989897283090348618367065040260685360632207219788285893369265583474
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.53919598,
6.69252198,
1.22094998
],
[
4.09182202,
2.93136902,
1.11938298
],
[
-0.12144602,
6.69860699,
1.275782
],
[
0.13132999,
2.873735,
1.19777201
],
[
5.89335723,
2.99337425,
3.59916081
],
[
5.74264221,
-1.07412578,
3.86107582
],
[
2.02348025,
2.90474124,
3.86383579
],
[
1.58496625,
-0.86726875,
3.84693181
],
[
3.74741002,
4.91406202,
0.81617399
],
[
3.31897802,
1.22633399,
0.98026799
],
[
0.13655101,
4.75952502,
1.19011699
],
[
0.49985702,
1.001273,
0.86158603
],
[
5.2322572,
4.71971925,
4.18343382
],
[
5.63453225,
1.1403022,
4.1729378
],
[
2.07655821,
5.00127425,
4.32508579
],
[
2.2017082,
0.99029622,
4.10819381
],
[
3.68735724,
3.11425722,
2.85614382
],
[
0.13219022,
2.96873322,
3.1326428
],
[
5.43171797,
6.56702601,
1.87688201
],
[
5.848318,
2.53888598,
1.56991999
],
[
1.78848602,
6.260143,
1.915756
],
[
-0.13304278,
-0.69525979,
3.43785684
]
] |
[
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_5920"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8583144651187166839869557
|
8583144651187166839869557763314929480829702562807037242838207835101848154720809304844675580072167948792740043740148102855945588652465746305188345216981719
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.537105
|
[
[
12.66696169,
28.48934537,
4.18034945
],
[
25.78191913,
-9.22906266,
-7.97483056
],
[
12.3922018,
-37.94385763,
-55.13375114
],
[
4.95258355,
-31.71941118,
17.35299203
],
[
-1.56015366,
14.27831439,
-36.38257742
],
[
4.42558499,
26.50792135,
28.67473409
],
[
-18.74382747,
-7.54942571,
6.42241473
],
[
56.29836037,
10.94950935,
62.3552938
],
[
29.20330683,
-16.31878031,
38.63438846
],
[
-2.83589963,
23.02848523,
-7.27794697
],
[
-35.26175131,
0.7118836,
21.92092414
],
[
12.39346794,
-1.06109847,
-7.07228984
],
[
-6.10510303,
7.55889854,
45.69395915
],
[
43.39769342,
-0.62985869,
-67.34773523
],
[
-28.91991358,
-11.22957247,
0.56352658
],
[
-1.37987932,
12.84415761,
3.25046727
],
[
-21.93330777,
-24.71645513,
-27.4366914
],
[
-50.85691529,
2.73976997,
14.63458872
],
[
-3.76766402,
-14.90708163,
-34.87528813
],
[
20.5672951,
-7.76265277,
20.06174727
],
[
11.96629299,
43.26420334,
24.70901091
],
[
-62.68125981,
-7.30522556,
-44.95326441
]
] |
[] | null | null | null | null | null | null | 84.720598
| 42.902696
| null |
CO_1777237905564666345359617
|
1777237905564666345359617142542962142433988199099361512873792869831478153059508920362750973799545116768790015641704081418342725954018117240870765363042560
|
1427087636224370152623771810065255520327526558853571671489905642556483837206365873705645293399685931048353615937593538398630075617913715750525760409720789
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.802509,
3.28907601,
3.168235
],
[
3.36240902,
2.40449601,
6.07087397
],
[
4.46378701,
2.21841798,
1.31077898
],
[
0.906715,
3.14066798,
7.90649
],
[
1.80308099,
0.515231,
1.25003001
],
[
3.30449798,
5.00291898,
8.15757899
],
[
1.39192498,
0.269068,
5.88926002
],
[
4.20661501,
4.97482798,
3.43302402
],
[
3.16447302,
3.428951,
4.41285301
],
[
0.901255,
1.803268,
0.20667102
],
[
4.43893198,
3.59057702,
8.68725499
],
[
3.47246302,
0.77655603,
0.23183901
],
[
1.68957998,
4.59606301,
8.98527497
],
[
3.02411299,
0.714492,
5.140794
],
[
0.87902501,
4.85632101,
4.38194101
],
[
5.17340201,
3.413904,
2.51305699
],
[
0.08974502,
2.18990099,
6.44411301
],
[
2.85577298,
1.92934797,
2.26504701
],
[
2.28197799,
4.04448701,
6.775959
],
[
0.00429602,
0.64295703,
2.18624802
],
[
2.36189301,
1.20365102,
7.27141999
],
[
2.83228798,
4.68330899,
2.34787998
]
] |
[
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_2359"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1982504210418727194344624
|
1982504210418727194344624208449812603752542071524064583987940210261992246909472222526111575493970823375836809203405199187031594361870860430004906977910569
| 2025-04-16T18:47:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.360004
|
[
[
0.01611268,
-0.01611268,
0
],
[
-0.01611268,
0.01611268,
0
],
[
0.02365459,
0.02689383,
-60.3731144
],
[
-0.02365459,
-0.02689383,
60.3731144
],
[
0.02689383,
0.02365459,
-60.3731144
],
[
-0.02689383,
-0.02365459,
60.3731144
]
] |
[] | null | null | null | null | null | null | 60.373125
| 40.256346
| null |
CO_2026307214426073079741976
|
2026307214426073079741976770679038640497102272082970570392602508327545341150280025452138716291524308475451706190789355995321135573911761697806826925259761
|
2913911974795536566276186989213257178317380452363096578749428060978443297204462404937672577364528945002335762889365594615851434304311783108702796888451644
|
[
[
3.50840243,
0,
0
],
[
1.50269998,
3.17029657,
0
],
[
-2.50558442,
-1.5851693,
4.60123424
]
] |
[
[
1.12693636,
2.37784445,
1.15030851
],
[
1.37858187,
-0.79271699,
3.45092544
],
[
0.37571144,
0.79256998,
0.7495034
],
[
2.12980667,
0.79255736,
3.8517306
],
[
-0.37567982,
-0.79255002,
3.05012038
],
[
2.88119787,
2.37767733,
1.55111362
]
] |
[
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_6580"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1984290969801348993383687
|
1984290969801348993383687138383949862514332598726230569071472008457070822454030754350443890224747044896834787106420823123292221996017076865491861815914363
| 2025-04-16T20:41:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.609558
|
[
[
-0.1252483,
-0.25678623,
248.49021519
],
[
0.1252483,
0.25678623,
-248.49021519
],
[
0.06922168,
0.09621347,
-83.15930265
],
[
-0.06922168,
-0.09621347,
83.15930265
],
[
-0.04455266,
-0.00516336,
-19.57274588
],
[
0.04455266,
0.00516336,
19.57274588
]
] |
[] | null | null | null | null | null | null | 248.490379
| 117.074188
| null |
CO_2229470521588409117677623
|
222947052158840911767762312761833393945263781103730000285217396348963620629053652319594281554683600313143995949125637734172089435403658801724529402097642
|
5713436638252344758134968826601430216164442133253962794709453080993426579460357527310520482878538061401731512757927760417046807115951956518180947895388618
|
[
[
4.32988413,
0,
0
],
[
-0.00000743,
3.20034932,
0
],
[
-2.16496857,
-1.60021653,
4.91573059
]
] |
[
[
-0.00018699,
2.40037984,
1.22893236
],
[
2.16509492,
-0.80024704,
3.6867975
],
[
0.00004516,
0.80007976,
0.80073221
],
[
2.16486261,
0.80005299,
4.11499765
],
[
-0.00001938,
-0.80007668,
3.25859735
],
[
2.1649271,
2.40020932,
1.65713257
]
] |
[
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_6813"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1984603214393410707208291
|
198460321439341070720829100087337012521796993402738396587506980497384455224870691948768480126191619486099591008535391352700398646565405096362988221272838
| 2025-04-16T15:43:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.27805
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
6.41567012,
6.41567012
],
[
0,
-6.41567012,
-6.41567012
],
[
0,
-6.41106649,
6.41106649
],
[
0,
6.41106649,
-6.41106649
]
] |
[] | null | null | null | null | null | null | 9.073128
| 6.046582
| null |
CO_4621675949568115662863311
|
4621675949568115662863311359856718045471600967073257406977456900027608219800075665951706473445849232293603394309887916245359928296186953665215044944152420
|
10697749892863536146274947545239972720825812240003665788295232147188002978547529470310152910879850292857413881668621741013442936187596110511276988841303905
|
[
[
2.90747642,
0,
0
],
[
0,
4.55557966,
0
],
[
0,
-0.00005912,
4.55557966
]
] |
[
[
1.45373816,
2.27776022,
2.27778978
],
[
0,
0,
0
],
[
1.45373816,
0.88780384,
0.88781537
],
[
1.45373816,
3.66771659,
3.66776419
],
[
0,
1.38993241,
3.16560607
],
[
0,
3.16558803,
1.38997349
]
] |
[
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_1899"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1985825383268744199588553
|
1985825383268744199588553862923095499432071394372748134375180981609695980451344842297886326786121048553600509030389741438082656955133597957696775668898134
| 2025-04-16T16:44:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.357357
|
[
[
125.31965299,
24.63841097,
-0.20183012
],
[
-41.63903977,
-132.80817553,
-76.90024549
],
[
-56.47703958,
77.37105635,
3.44348199
],
[
35.01087703,
-84.48696142,
-46.52648742
],
[
14.90841798,
13.91258139,
56.70283912
],
[
17.15046911,
48.93675118,
13.43368249
],
[
-10.79220386,
43.13313398,
28.69489038
],
[
-0.10479812,
-4.12559633,
79.58659162
],
[
-3.64816658,
-76.3381252,
-51.90833086
],
[
-39.11506453,
37.91087008,
-28.92856789
],
[
-1.02203789,
-41.25047043,
-10.02850543
],
[
43.03767617,
19.16823883,
-24.08644243
],
[
-49.42350002,
15.66500826,
8.99665158
],
[
28.28938304,
76.0975145,
72.13404415
],
[
59.03377189,
-0.41342014,
-47.42590782
],
[
-31.48378887,
0.41140514,
8.39773768
],
[
-23.32093906,
7.66381558,
-26.10247007
],
[
1.28113301,
-30.5036938,
1.64468338
],
[
-39.30563049,
-45.1769303,
64.43358872
],
[
-21.97595046,
35.97061254,
-25.22868444
],
[
-55.23678624,
11.06667695,
-11.67437115
],
[
45.83243055,
14.36452333,
-5.70872593
],
[
8.53950437,
-33.55827773,
45.1831081
],
[
-4.858378,
22.3510586,
-27.93071629
]
] |
[] | null | null | null | null | null | null | 159.014052
| 68.87636
| null |
CO_7742891695166449139328670
|
7742891695166449139328670833932146101927473139548759458935806964493471197956731630999809334026243826791257321411434825401699501668210090010980638343308147
|
10323864012847554406639076794301727331842097923144895362663154425987456519065664291442565272476096579681082744676686455188686611525339387347887268481526720
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.402379,
7.02332402,
2.241927
],
[
4.495623,
2.60928899,
2.46349399
],
[
1.53402098,
6.72415101,
2.27266701
],
[
1.50485998,
2.41149502,
2.471361
],
[
2.95170397,
4.76502301,
4.627567
],
[
2.95754101,
9.04994202,
0.034885
],
[
0.03614,
4.56154298,
4.58899199
],
[
5.91559601,
0.05147,
4.53551698
],
[
4.51895199,
5.718718,
0.84165102
],
[
4.45228201,
0.58142498,
1.03858698
],
[
1.45142599,
5.76006198,
0.66965502
],
[
1.27183101,
0.78723302,
1.13574598
],
[
4.53215999,
8.27056199,
3.69576301
],
[
4.34528798,
3.74351099,
3.70687701
],
[
1.351273,
8.21896102,
3.95360002
],
[
1.56382001,
3.84995198,
3.73543501
],
[
3.08322299,
5.98922499,
3.235852
],
[
2.96701402,
1.65528099,
3.30944902
],
[
0.13313798,
5.91965602,
2.89966098
],
[
5.92161397,
1.56683499,
3.39038101
],
[
3.04607099,
7.793546,
1.406606
],
[
2.74944502,
3.32739199,
1.39312102
],
[
5.90812398,
7.8594,
1.35149901
],
[
5.91215901,
3.311714,
1.42736901
]
] |
[
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_286"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1986245972988702146098295
|
1986245972988702146098295647737316793324007609406215527820468034380557968470364803300847240483230576969485108942911121806702630865173072164007111356636145
| 2025-04-16T18:44:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.263608
|
[
[
75.08308845,
-34.75521,
-16.65648613
],
[
7.17813723,
34.95277255,
-22.89761888
],
[
-73.13529608,
-4.86838962,
-26.39749129
],
[
-9.48596781,
7.34134079,
53.66536135
],
[
9.97634773,
23.99788297,
9.84765012
],
[
1.44150984,
-19.29700637,
-5.85662144
],
[
-9.38258305,
-49.51485816,
29.8627179
],
[
8.2426921,
38.82430407,
19.33501034
],
[
23.71707807,
0.11861579,
-31.2255052
],
[
-9.24427274,
-43.8641178,
-46.84742314
],
[
-4.75008866,
23.15559479,
-14.13365839
],
[
-3.06190216,
37.69003091,
-17.15270807
],
[
13.32884954,
10.70036299,
21.36424013
],
[
2.11833511,
-2.62358905,
-16.8355082
],
[
2.25346903,
51.25599285,
13.48606414
],
[
-8.28847607,
-6.95539517,
20.19593696
],
[
-41.47680875,
-8.93405532,
19.82378098
],
[
17.01115824,
-1.4050942,
16.96047677
],
[
-2.63046645,
-14.50109156,
-2.42798571
],
[
44.76662342,
-13.91854912,
47.7809296
],
[
-37.85242275,
6.12561633,
-14.36831524
],
[
68.71058566,
-5.17903371,
-8.05909416
],
[
-30.98809184,
-4.83449947,
3.43891347
],
[
-43.53151221,
-23.51162394,
-32.90266564
]
] |
[] | null | null | null | null | null | null | 84.39688
| 44.087193
| null |
CO_2621655575757204891440406
|
262165557575720489144040688823143000104268785096633804083511438102731061160268801141356407552351308487961782968978960432162958088147379375851655263555320
|
10045489379586328060038780478639366177500513118419363796606444531692691294739725825385557790702472882593541685421610319172596176942929975288700356497495622
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.62241301,
6.76639201,
1.32844699
],
[
3.81584301,
2.95820698,
1.24629498
],
[
0.13583297,
6.53930998,
1.19438898
],
[
0.05144502,
2.73593502,
1.07060501
],
[
5.75511624,
2.70813824,
3.54046081
],
[
5.6572512,
-1.10464079,
3.54128781
],
[
1.94951021,
3.03247521,
3.59042181
],
[
1.7851422,
-0.89537579,
3.7206888
],
[
3.585619,
4.85414302,
0.97323899
],
[
3.73930202,
1.07126097,
1.00946799
],
[
0.19646002,
4.59510102,
0.80109498
],
[
0.16441802,
0.77882302,
0.80786998
],
[
5.68149324,
4.65579125,
3.97234179
],
[
5.57789721,
0.84443222,
4.06945179
],
[
1.76567721,
4.77915125,
4.10053381
],
[
1.98489724,
1.01220723,
4.02916982
],
[
3.92292023,
3.01114524,
3.22633183
],
[
3.71530024,
-0.95820479,
3.22822782
],
[
0.01204222,
2.88092821,
3.16372381
],
[
-0.05867676,
-0.74821276,
3.10357382
],
[
5.81003499,
6.45752098,
1.67089802
],
[
5.641835,
2.78993502,
1.59280998
],
[
1.90037801,
6.70874,
1.73378502
],
[
1.99464898,
2.99755999,
1.767245
]
] |
[
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_4723"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1988085371393308935705164
|
1988085371393308935705164874888113560201499788762887771905019791170368886758297458894713655670831827650499875988645420599105014837921395337599271169661919
| 2025-04-16T18:44:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.663982
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-45.08138133,
-44.30317242
],
[
0,
45.08138133,
44.30317242
],
[
0,
45.07531564,
-44.28146998
],
[
0,
-45.07531564,
44.28146998
]
] |
[] | null | null | null | null | null | null | 63.206819
| 42.131367
| null |
CO_8678308780802887646233209
|
8678308780802887646233209907382263002063772766984371356338687037060910829839370997204869798651447345424524212056710193653895336137244212575704142580995425
|
4328730341670335045454582074653293435028434771488324342233217008434840918208936084701170979520567549833787653595146050080594908040260502271372714601331412
|
[
[
3.91470915,
0,
0
],
[
0,
2.32659968,
0
],
[
0,
-0.00009288,
5.30430247
]
] |
[
[
1.95735458,
1.16325326,
2.65215099
],
[
0,
0,
0
],
[
1.95735458,
0.45340186,
1.03373034
],
[
1.95735458,
1.87310466,
4.27057164
],
[
0,
0.70981466,
3.68588251
],
[
0,
1.61669186,
1.61841948
]
] |
[
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_1832"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1988684240605714234908753
|
1988684240605714234908753560759783829845462186900248874022029446018150722935410241159091290388109495634090917251995726644050968434360200498371996676877494
| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.96226
|
[
[
27.9394057,
32.7338092,
-53.29930617
],
[
25.16301683,
6.28232017,
2.95918898
],
[
8.08549845,
-7.59784729,
-36.82340922
],
[
-28.95146001,
29.39938609,
26.82475032
],
[
14.64827359,
-27.92839353,
16.75300056
],
[
22.46393034,
-30.95683222,
-18.05458401
],
[
0.59032952,
-5.26095386,
-11.35263787
],
[
-47.08000212,
8.77160063,
-28.11719647
],
[
-21.24957734,
-13.45900214,
13.07104179
],
[
36.43616235,
40.21691668,
-4.19138965
],
[
7.81523714,
78.26709763,
2.34886398
],
[
-7.36753501,
44.04136977,
-8.15471306
],
[
24.52730225,
-21.33328827,
0.68899175
],
[
-16.82303396,
12.13665368,
16.57911382
],
[
-28.93652967,
-9.36332936,
-0.40591306
],
[
-55.03546661,
-6.9759433,
10.53701276
],
[
-11.48123752,
-35.56266353,
60.74480833
],
[
16.93742382,
-2.43237219,
-30.82532204
],
[
-10.13935537,
-38.21581203,
-18.96349818
],
[
-7.08062251,
42.0895825,
-31.26936533
],
[
17.34026554,
-69.18970144,
74.58871363
],
[
32.19798136,
-25.6626108,
16.36184968
]
] |
[] | null | null | null | null | null | null | 103.205503
| 46.909466
| null |
CO_8103940698616418447130972
|
810394069861641844713097246625984213992564114603945717305470432358287107883177486362020207850598362308284233142653711953509806051882886513373754609318793
|
5898405793642185646771114599890422908454919053842822684783551332109496441629169349370340462173287830485416344174646991002515592976032657200787960450307545
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.41979798,
6.795386,
2.52263002
],
[
4.39237898,
2.38144701,
2.17426502
],
[
1.52619302,
7.301421,
2.62075001
],
[
1.57992297,
2.22862898,
2.06570002
],
[
2.96726099,
4.683505,
4.51449103
],
[
3.01265599,
0.21728298,
0.13012098
],
[
5.79535101,
4.50169801,
4.42265798
],
[
0.00328,
9.05334198,
0.21789799
],
[
4.52440098,
5.54897598,
0.90006002
],
[
4.47428297,
0.64891202,
1.179704
],
[
1.43312598,
0.49039999,
1.24560498
],
[
4.44986002,
8.27224202,
3.89418501
],
[
4.26701398,
4.00618601,
3.36181502
],
[
1.54975701,
8.71152899,
3.68527398
],
[
1.58163201,
3.95117697,
3.50698199
],
[
2.95989601,
6.23256699,
3.413738
],
[
2.980442,
1.60461301,
3.13149501
],
[
0.08590499,
6.23653598,
3.49549498
],
[
3.04898803,
7.96051201,
1.64716198
],
[
2.967672,
2.92702902,
1.02514799
],
[
0.08079701,
7.69874999,
1.24457499
],
[
5.75564102,
3.19151001,
1.08222002
]
] |
[
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_571"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1994403065336732414821748
|
1994403065336732414821748557704353684375626584113492385091429862753619738115201343595301010015576235841746382345224259233321343857050462974956706042906274
| 2025-04-16T17:12:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.306991
|
[
[
-1.08348664,
23.26204383,
-26.07302953
],
[
24.59578243,
24.42488295,
-5.26687261
],
[
-1.46674568,
30.93170822,
-24.04157493
],
[
-25.35057458,
8.72549474,
-23.51717207
],
[
52.12716891,
-7.08968962,
21.66457873
],
[
44.99977601,
-57.060037,
13.37694213
],
[
-57.09665563,
-0.87855715,
3.83071498
],
[
-11.56009312,
-10.47156911,
9.20994857
],
[
2.10013749,
-9.28901425,
-23.67676521
],
[
-21.41466963,
-19.75049446,
-4.14907595
],
[
9.57165891,
11.76010416,
0.28701754
],
[
-21.2549924,
-0.26876414,
30.28263067
],
[
-15.75479903,
-2.14881812,
25.6037436
],
[
-6.64752147,
37.4433401,
-11.46709794
],
[
-26.22272997,
-4.60280186,
-12.54690451
],
[
31.31188883,
11.5709374,
-17.45944814
],
[
-0.77492068,
-21.35591454,
-0.44847167
],
[
7.2652485,
-17.6357137,
36.21404288
],
[
13.37428358,
-15.43122572,
-19.56567255
],
[
13.23957633,
-3.61294715,
34.51374569
],
[
-30.67918275,
5.80131539,
-1.56226663
],
[
21.01386388,
23.34481733,
-18.44315308
],
[
-0.29300622,
-7.66909078,
13.23414004
]
] |
[] | null | null | null | null | null | null | 73.890258
| 35.034821
| null |
CO_1207149564842262534840173
|
12071495648422625348401730347591572047188718711628229900993420208815211746973199831644436405372172046761684664973498294856447405473361414565306105338357187
|
3829648343529942740470046558601001223548076327769162022954055086527743624671502941499365437572844160118424138086675735921270706487965287295499418360429489
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.40935599,
6.95824802,
2.18954501
],
[
4.524658,
2.26393701,
2.396405
],
[
1.3959,
6.98666198,
2.36547898
],
[
1.521206,
2.37088998,
2.37610301
],
[
2.881989,
4.504957,
0.13498401
],
[
2.882719,
0.245882,
4.64175498
],
[
0.03625901,
4.62272799,
4.648007
],
[
5.89500303,
9.253519,
4.533544
],
[
4.32611398,
5.54416502,
0.956394
],
[
4.60686003,
0.95560399,
0.89728501
],
[
1.46354399,
5.51899899,
0.89794399
],
[
1.57709198,
1.07812599,
0.80717099
],
[
4.63235002,
8.48010702,
3.50466901
],
[
4.46836503,
3.52923601,
3.901776
],
[
1.67320698,
8.37856998,
3.740202
],
[
1.39895298,
3.651085,
3.847327
],
[
2.98892101,
1.49058399,
3.23901298
],
[
5.880146,
6.01429201,
3.10533598
],
[
0.09392002,
1.48439801,
3.30681498
],
[
2.88686002,
7.80386702,
1.294294
],
[
3.11374397,
3.24374801,
1.49982501
],
[
5.892448,
7.77969299,
1.34082598
],
[
0.054769,
3.30249002,
1.47481901
]
] |
[
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_681"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1998931291544352114429982
|
1998931291544352114429982443750786151094528081665907255338261520653486660644521222979380947499349679191668800854167041708135400094871407264768236670490710
| 2025-04-16T18:28:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.094701
|
[
[
-0.13074744,
-0.2602916,
294.83174057
],
[
0.13074744,
0.2602916,
-294.83174057
],
[
0.10313279,
0.11785306,
-144.46376157
],
[
-0.10313279,
-0.11785306,
144.46376157
],
[
-0.06738873,
-0.00310645,
-64.2645924
],
[
0.06738873,
0.00310645,
64.2645924
]
] |
[] | null | null | null | null | null | null | 294.831884
| 167.853453
| null |
CO_5357583997157830317862092
|
535758399715783031786209280237630198204304968242417840571754173349155431328098923252917518499515308547184111725573722636149000870104436118329812731488693
|
12816980120185080579748840953409069103986563601636034435850310948748193642341661609136474264394070566294433104741662046473838538267098993643370767489881493
|
[
[
5.18178944,
0,
0
],
[
-0.00000784,
3.10907366,
0
],
[
-2.5909239,
-1.55459355,
5.6431922
]
] |
[
[
-0.00022211,
2.33191576,
1.41079768
],
[
2.59107963,
-0.77743576,
4.23239383
],
[
0.00005488,
0.77725843,
0.91922978
],
[
2.59080252,
0.77722151,
4.72396179
],
[
-0.00002134,
-0.77726878,
3.74082588
],
[
2.59087869,
2.33174866,
1.90236563
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6795"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1838848547481075533042501
|
1838848547481075533042501645131219137928541754330886747681307505178955406460074140418863087448608630689559313797162361165204776997506797916462998975690573
| 2025-04-16T17:52:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.81202
|
[
[
-97.86434437,
-64.67347205,
6.91383685
],
[
32.19225826,
-40.19650814,
10.45329449
],
[
92.04310344,
-15.09029453,
36.68598056
],
[
-0.68048411,
20.52616373,
17.15237228
],
[
-56.74525106,
42.66215523,
32.26631432
],
[
0.77251383,
5.08878116,
11.58672817
],
[
60.88086608,
28.28816588,
52.97167509
],
[
49.86678057,
27.92278254,
-9.37536985
],
[
-2.63448231,
5.26756541,
1.44665932
],
[
-15.75977354,
1.00593229,
-36.28816915
],
[
-6.31404158,
22.25473301,
8.12481782
],
[
-14.90413627,
-11.98866728,
-38.96864523
],
[
1.8335285,
-67.20395381,
-83.19180774
],
[
-17.40698949,
44.67106056,
13.26959756
],
[
-43.19358952,
-32.95705522,
-1.75950019
],
[
-8.31453043,
21.00154338,
7.44060466
],
[
-19.13609783,
-14.85572177,
-8.04379319
],
[
38.97376669,
-30.12250582,
-3.25197832
],
[
-35.41512502,
1.19266444,
-8.22936396
],
[
-17.98424285,
55.21343941,
-35.74309896
],
[
29.59284163,
-2.97498682,
-17.0675416
],
[
30.1974155,
4.96816425,
43.60738027
]
] |
[] | null | null | null | null | null | null | 117.506974
| 52.11681
| null |
CO_6373796246923616439906913
|
6373796246923616439906913222982631372497900539923443392280211301280051453120889586308858350302830437604738134643758992882236277994446664361499204131906333
|
531691663122311503303219616111843890473894259305850359871778147523603370064986006886946952790460224198765357622626172278985810902769581305293969614170174
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50327702,
7.04742402,
2.37294398
],
[
4.38547999,
2.54642903,
2.06295999
],
[
1.38526999,
7.12399697,
2.523327
],
[
1.56047799,
2.21588602,
2.20751698
],
[
3.06473602,
4.48074502,
4.29673797
],
[
3.05781401,
0.18011601,
0.26908197
],
[
5.801402,
4.64106599,
4.50717102
],
[
5.886929,
8.91047498,
0.11399901
],
[
4.47596301,
5.44003098,
0.99404602
],
[
4.62691701,
0.78687302,
1.33324001
],
[
1.38025699,
0.72255301,
1.05004298
],
[
4.33192599,
8.47676702,
3.98565499
],
[
4.56577597,
3.990544,
3.47791799
],
[
1.66057297,
8.15498798,
3.99322598
],
[
1.50269897,
4.02418301,
3.48929699
],
[
2.95625098,
5.94343597,
3.109485
],
[
3.036661,
1.70299198,
3.39722402
],
[
5.77842999,
6.43191801,
3.61070603
],
[
3.06724602,
7.98498498,
1.613663
],
[
2.90991702,
2.83200397,
1.09262402
],
[
5.89071902,
8.00489601,
1.68722599
],
[
5.800566,
3.03435199,
0.920877
]
] |
[
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_632"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1830032943264783794214391
|
1830032943264783794214391969471834948332597391462724484657470129388224604303171621454922271908917084956532844423437116836279384874719374379487817019583160
| 2025-04-16T18:52:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.149888
|
[
[
-12.75729832,
41.40338236,
-13.74578893
],
[
-36.87996781,
-46.18291864,
-21.55882902
],
[
14.97838145,
-4.59193663,
32.05291936
],
[
20.61470223,
4.16262096,
-16.72966788
],
[
8.73820708,
-11.6711319,
13.31633992
],
[
13.72415615,
16.48200482,
2.14066722
],
[
-19.29189907,
-6.90707836,
-5.5023692
],
[
-18.07548208,
12.46494246,
30.36704856
],
[
20.17955162,
38.22453655,
-13.58145202
],
[
25.40553069,
23.89419017,
-13.25822838
],
[
-11.39285276,
-9.18099076,
6.13846147
],
[
-9.49308331,
-3.24159582,
18.20715989
],
[
-10.57490489,
-16.74224036,
-7.79623516
],
[
-6.72057723,
-9.16410881,
-31.65592647
],
[
17.75901693,
-13.76947127,
5.66150084
],
[
25.58651171,
17.74498239,
9.39943043
],
[
0.8855815,
-16.36668432,
-1.4941783
],
[
32.47963961,
-3.6017181,
22.78486605
],
[
-65.82615235,
3.53383957,
33.74557669
],
[
-43.93737629,
12.21716755,
-9.02691064
],
[
15.27469684,
2.44093589,
-18.87749932
],
[
25.31152787,
-7.45488411,
-0.46103027
],
[
-34.66108854,
-7.42222527,
-20.61873904
],
[
48.67316455,
-16.27161808,
0.49289861
]
] |
[] | null | null | null | null | null | null | 74.056291
| 34.19842
| null |
CO_2794673824585373507036183
|
2794673824585373507036183171331744201939421154191626104922767513009993476408320108357353631063168286944578583698552978033756981510423262482794583022889773
|
1653812191273643787508583806801628908426849856149185390640450362160859766655753413520044132004776309801177271210171137021757979866271312234847458461429959
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.78064199,
6.52333402,
1.24776101
],
[
3.825681,
2.86359199,
1.242202
],
[
0.01349899,
6.73002599,
1.16484899
],
[
-0.01384301,
2.91571198,
1.21235799
],
[
5.72321823,
2.89707621,
3.61850181
],
[
5.73208322,
-0.96603376,
3.5978448
],
[
1.90975122,
2.81224323,
3.63216882
],
[
1.9201532,
-1.04766575,
3.63980083
],
[
3.57571598,
4.62810898,
0.80744998
],
[
3.64796502,
0.83672099,
0.918609
],
[
0.06000097,
4.876954,
0.72175602
],
[
0.00646797,
1.01000299,
0.701342
],
[
5.94097821,
4.83507221,
4.04275184
],
[
5.71817824,
1.04978723,
4.10301079
],
[
1.70907223,
4.68172125,
4.09863179
],
[
1.8084632,
0.84551422,
4.08558879
],
[
3.79369922,
3.02129121,
3.27293182
],
[
3.78102723,
-1.10571978,
3.21188381
],
[
0.0816802,
2.70423423,
3.10058381
],
[
0.07990021,
-0.99332978,
3.16789384
],
[
5.69346301,
6.63985699,
1.65908302
],
[
5.63478101,
3.03447201,
1.63221601
],
[
1.95784999,
6.690685,
1.71787298
],
[
1.79007402,
3.01132002,
1.64048498
]
] |
[
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_5267"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1837645437233635539181201
|
1837645437233635539181201972497602745266894343691710692403427256102608430746330100601276051696444555518023616261362825967152142744404378426876002050360492
| 2025-04-16T20:41:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.773726
|
[
[
-21.5333276,
54.13677412,
33.36051245
],
[
-28.12114239,
-92.13537807,
10.03732083
],
[
9.18276793,
85.77555252,
74.43119127
],
[
34.65756929,
-71.72496858,
21.56529363
],
[
51.80999027,
-48.94758866,
-50.82989547
],
[
63.47787586,
37.78851817,
-18.289255
],
[
-31.25363742,
-52.19858057,
-36.35447323
],
[
-55.40467723,
19.33046985,
-10.02206177
],
[
-1.98858795,
3.38305475,
-0.58983264
],
[
35.08957861,
47.32597917,
21.98023897
],
[
-20.3549984,
-16.73274631,
-26.28403178
],
[
-18.2669297,
30.44391718,
26.98120926
],
[
40.98165758,
-18.57527878,
-36.87022886
],
[
-3.60443951,
21.78075965,
25.80520309
],
[
-47.13517511,
-54.53164698,
-78.0023703
],
[
-0.81894136,
31.47910824,
44.91232896
],
[
2.25356019,
-7.47615307,
3.73218554
],
[
-12.59096056,
4.71383384,
-8.31614651
],
[
2.9616097,
22.60491334,
16.70754557
],
[
4.71031459,
-23.75626464,
-1.46874681
],
[
-14.00304374,
-2.65703837,
31.44344092
],
[
12.60247642,
26.42084519,
-9.52884152
],
[
22.19532729,
-20.18925548,
9.56839872
],
[
-24.84685264,
23.74117348,
-43.96900681
]
] |
[] | null | null | null | null | null | null | 113.937574
| 53.581415
| null |
CO_8118880214624901258341450
|
8118880214624901258341450064035708375421694907713921287038879341403020123575548066657325023472012787794689127003847072094901335832102460406914341007218706
|
3760213512067249534728764946166527157020977037197561093635450951234865930140859751128356532846930887152606917459480779828106700279090660508751419634324745
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.50652299,
6.70341298,
2.241012
],
[
4.503323,
2.57092702,
2.30429001
],
[
1.55204401,
6.799347,
2.03009602
],
[
1.45136,
2.35470901,
2.36194498
],
[
2.86810699,
4.60631201,
0.04695998
],
[
2.931026,
9.29078498,
0.15845398
],
[
0.01055502,
4.68585598,
4.59740299
],
[
5.93103799,
9.23590898,
0.16410199
],
[
4.48010001,
5.54941297,
0.79121699
],
[
4.34512298,
0.856929,
1.06048698
],
[
1.49464998,
5.656425,
0.70850298
],
[
1.46187602,
0.91496202,
1.044713
],
[
4.36249999,
8.44774598,
3.95394002
],
[
4.44208799,
3.87488602,
3.64223901
],
[
1.49203298,
8.48093101,
4.09983498
],
[
1.53339798,
3.81038302,
3.63390399
],
[
2.91148301,
6.066313,
3.127336
],
[
3.020436,
1.61316298,
3.27757699
],
[
0.068075,
5.83522399,
3.00162597
],
[
5.88307802,
1.70936698,
3.310341
],
[
3.040963,
7.72177301,
1.33758699
],
[
2.90816999,
3.27600798,
1.31653098
],
[
5.84074299,
7.90437498,
1.55723101
],
[
0.120411,
3.37151002,
1.430356
]
] |
[
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_353"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1833428736898261337563299
|
1833428736898261337563299909284867332996643387957512666772850354970781312118434750761707514050304441117788267378594874921287847697232743245828062325277048
| 2025-04-16T16:55:04
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.441929
|
[
[
29.57110381,
-8.56096218,
-46.56193787
],
[
-25.2580409,
8.64747181,
-15.82179591
],
[
-31.23859551,
11.00504615,
10.501863
],
[
15.70115124,
-10.71250171,
-10.69997822
],
[
26.01419742,
-27.87790797,
12.11525193
],
[
42.41622008,
28.77361319,
-2.62002789
],
[
-55.16576643,
-2.20237502,
11.94763387
],
[
-32.59703089,
-5.03031288,
38.83593884
],
[
-6.32685868,
31.32232059,
-1.94346168
],
[
-22.28846234,
-26.60221806,
15.50919994
],
[
12.46559308,
9.68345335,
13.9504874
],
[
10.2671082,
-18.65228755,
15.4786889
],
[
1.79944923,
-34.52248408,
-5.70779557
],
[
1.26443991,
8.60742481,
0.07899547
],
[
-5.8830954,
18.94018646,
4.19741371
],
[
-10.95144734,
15.30115692,
-41.51812217
],
[
54.57014783,
-1.21841811,
-0.72866078
],
[
-44.74869873,
-7.85722921,
15.68128175
],
[
2.5156706,
13.56009217,
-4.1810281
],
[
3.92910427,
-5.40014582,
-17.11729952
],
[
29.09568933,
-8.06157094,
-11.54182557
],
[
15.59600345,
18.64239458,
18.3039331
],
[
-1.0538714,
-8.12447495,
5.64694139
],
[
-9.69400375,
0.33971375,
-3.80567506
]
] |
[] | null | null | null | null | null | null | 56.487682
| 32.822756
| null |
CO_1090776486846089880449422
|
1090776486846089880449422911473620707300222039325030652900990651289804979175208684073571762235627564576154335765158611403081486906844864147390042173826614
|
3949470136682088589382572653670684336388865374350162899640932398134782285735992922987369433266239038834159533266273894826269636469652587126910530373757748
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.81507798,
6.64652002,
1.20219699
],
[
3.82497302,
2.75499101,
1.21456
],
[
0.02337699,
6.68462899,
1.22722798
],
[
-0.07422298,
2.86414699,
1.27739298
],
[
5.64537223,
2.93545125,
3.6460938
],
[
5.63195621,
-0.90324376,
3.65408681
],
[
1.9966282,
2.8089192,
3.64354581
],
[
1.97245623,
-0.95770377,
3.53968583
],
[
3.83486202,
4.63846201,
0.82416102
],
[
4.01731101,
0.89996201,
0.66446501
],
[
-0.17445402,
4.78003699,
0.76824202
],
[
-0.16114601,
1.01136499,
0.76162598
],
[
5.68857723,
4.85102521,
4.08775582
],
[
5.61152224,
0.98214223,
4.09076081
],
[
1.94225122,
4.67118321,
3.99920881
],
[
2.06639223,
0.86010623,
4.16195182
],
[
3.72203624,
2.87657821,
3.23374481
],
[
3.85620622,
-0.91824376,
3.11266382
],
[
-0.08840477,
2.76941823,
3.2585908
],
[
0.04197222,
-0.88016877,
3.24613984
],
[
5.67073199,
6.70221498,
1.66762098
],
[
5.63484901,
2.70709798,
1.65589298
],
[
1.910752,
6.78159802,
1.53864699
],
[
1.87210899,
2.71849403,
1.66311202
]
] |
[
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_5000"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1821887214167747642996107
|
1821887214167747642996107086281551772655781685884684135459758911055499508987101803868790697254229014070786833952466369698558547074275916408644917701522862
| 2025-04-16T16:07:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,974.470299
|
[
[
-0.20668572,
-0.29158606,
424.77089586
],
[
0.20668572,
0.29158606,
-424.77089586
],
[
0.17119309,
0.28083974,
-267.43754492
],
[
-0.17119309,
-0.28083974,
267.43754492
],
[
-0.0579295,
-0.00520527,
-60.28427494
],
[
0.0579295,
0.00520527,
60.28427494
]
] |
[] | null | null | null | null | null | null | 424.771046
| 250.831032
| null |
CO_3186303361547195157514519
|
318630336154719515751451953382648779837721235777459678517272070949153223112370308025340581520914361586496735288562467150443709671421746066344324728571505
|
6968681272779851801940915559282947290339843414225329387360775467243017685199498225821802307709869170810777093792943607434988402564432540871006953833820156
|
[
[
5.41378125,
0,
0
],
[
-0.00000767,
2.91511334,
0
],
[
-2.70692068,
-1.45762226,
5.84039658
]
] |
[
[
-0.00023172,
2.18643545,
1.46009891
],
[
2.70708421,
-0.7289442,
4.3802972
],
[
0.00005747,
0.72876692,
0.95135281
],
[
2.70679491,
0.72872422,
4.88904342
],
[
-0.00002211,
-0.72878668,
3.8715511
],
[
2.70687437,
2.18627781,
1.96884513
]
] |
[
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_6847"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1823828758442834471821637
|
1823828758442834471821637885035788441428188714893215941463746224476289471040604687441093580280684740040529222117397961252202176062166008507182505984629413
| 2025-04-16T17:13:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.367527
|
[
[
-34.79338213,
28.29143995,
36.19968643
],
[
-3.9616861,
-76.7400224,
2.1774611
],
[
13.24117146,
47.24976117,
65.00267023
],
[
18.73098914,
-44.4842446,
13.5976066
],
[
30.56481383,
-22.50334086,
-59.42881264
],
[
46.96960689,
28.6012726,
-17.95399767
],
[
-12.99802793,
-45.66684818,
-23.34196993
],
[
-39.79188245,
16.85941477,
-11.01635221
],
[
-6.40918455,
14.83726538,
6.18372081
],
[
27.64234853,
23.87312421,
6.65824711
],
[
-11.91797646,
-4.77558328,
-12.02381677
],
[
-14.70923962,
10.43741283,
9.94977554
],
[
31.70935738,
-11.35518458,
-20.90078914
],
[
-16.68432474,
8.55991972,
11.93994502
],
[
-32.9905606,
-28.3702678,
-51.95738918
],
[
10.41610904,
26.82923503,
30.81619888
],
[
4.92631939,
-11.72361831,
5.90495213
],
[
-8.465749,
4.57217218,
-9.61608558
],
[
6.06928196,
26.63922854,
16.67574716
],
[
-2.29351602,
-28.12388502,
-0.10538562
],
[
-3.37544264,
30.40538831,
2.48142371
],
[
4.86901929,
7.46688297,
18.02717235
],
[
15.33567702,
3.7804882,
-2.70005196
],
[
-22.08372877,
-4.66001108,
-16.56995555
]
] |
[] | null | null | null | null | null | null | 81.444556
| 39.12783
| null |
CO_3598406621208792949844870
|
3598406621208792949844870933708888373180015360710981511016412886451943214779568428212140707642405888146422296178658537190178995702647341755760673004717783
|
5914033049540961369449019209223369384326588606037685019696135801535149764699005710797741117777939141202398175206367955800683920265758372712958521917837514
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.51812499,
6.72237398,
2.22114599
],
[
4.48771302,
2.58347699,
2.301476
],
[
1.54877899,
6.82819001,
2.04889398
],
[
1.45517499,
2.33207499,
2.39025099
],
[
2.89253598,
4.59653001,
0.06734902
],
[
2.93471802,
0.012255,
0.14892
],
[
0.01126401,
4.68153598,
4.56380003
],
[
5.92753102,
9.22600802,
0.16005299
],
[
4.47753001,
5.52848698,
0.793029
],
[
4.33479503,
0.88727001,
1.101877
],
[
1.486604,
5.62845798,
0.72788299
],
[
1.45721301,
0.91966402,
1.06510601
],
[
4.38215602,
8.47152398,
3.92580499
],
[
4.45643298,
3.87193501,
3.65207202
],
[
1.47631002,
8.45011199,
4.05118602
],
[
1.50352899,
3.80529201,
3.65104399
],
[
2.91712901,
6.08296599,
3.14195198
],
[
2.98500002,
1.59783499,
3.31697799
],
[
0.03627103,
5.82653802,
2.99260398
],
[
5.897432,
1.71718499,
3.30888798
],
[
3.01852498,
7.68337098,
1.35846103
],
[
2.94104502,
3.25223897,
1.26242499
],
[
5.86806102,
7.869026,
1.55377098
],
[
0.10167897,
3.401212,
1.39743398
]
] |
[
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_350"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1823057490409299255423106
|
1823057490409299255423106972955666562286635500647980443129697505053659517469315304944743865415774420242321949181882140644053343281861860819529285585878527
| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,897.932992
|
[
[
14.49920962,
-16.57694507,
58.65233873
],
[
-14.49920962,
16.57694507,
-58.65233873
],
[
14.48090724,
16.58512372,
-58.6757974
],
[
-14.48090724,
-16.58512372,
58.6757974
],
[
14.50316262,
-18.06083175,
-58.65718726
],
[
-14.50316262,
18.06083175,
58.65718726
],
[
-14.50421189,
-18.0635322,
-58.68883873
],
[
14.50421189,
18.0635322,
58.68883873
],
[
17.90868255,
40.98398034,
-54.11732424
],
[
-17.90868255,
-40.98398034,
54.11732424
],
[
-17.92890197,
41.0212077,
-54.1757645
],
[
17.92890197,
-41.0212077,
54.1757645
],
[
-17.91255854,
-41.02076007,
-54.11577101
],
[
17.91255854,
41.02076007,
54.11577101
],
[
17.92595633,
-41.02544043,
-54.1321705
],
[
-17.92595633,
41.02544043,
54.1321705
],
[
-58.97805304,
18.89548006,
4.42497627
],
[
58.97805304,
-18.89548006,
-4.42497627
],
[
-58.97372915,
-18.90384049,
-4.50275458
],
[
58.97372915,
18.90384049,
4.50275458
],
[
-58.99700604,
18.87365843,
-4.4784842
],
[
58.99700604,
-18.87365843,
4.4784842
],
[
58.96768441,
18.86983142,
-4.43820618
],
[
-58.96768441,
-18.86983142,
4.43820618
]
] |
[] | null | null | null | null | null | null | 70.279431
| 65.066944
| null |
CO_7815581900247662656850886
|
7815581900247662656850886836075149335897939140333374062930240181831785941801292149115902904246642386575646203792422163672763462437940739564823222611659009
|
1821087225341235290376109527935662098594163243180675422318253529344552408979327590889755365916997617941652158352302779577294666770297854456994985721841367
|
[
[
8.28120435,
0,
0
],
[
0.00003125,
5.2882232,
0
],
[
0,
0,
12.64770949
]
] |
[
[
3.00155655,
3.13379615,
4.69221004
],
[
5.2796785,
2.15442698,
7.95549959
],
[
7.14201625,
2.15442876,
1.63159425
],
[
1.13921887,
3.13379457,
11.01611545
],
[
3.0015412,
0.48968462,
1.63164498
],
[
5.27969385,
4.79853865,
11.01606478
],
[
1.13920345,
0.4896827,
7.95544886
],
[
7.1420316,
4.79854057,
4.6922607
],
[
2.62106431,
1.86207323,
6.45402937
],
[
5.66017081,
3.42614983,
6.19368026
],
[
1.519608,
1.86209459,
0.13021526
],
[
6.76162719,
3.42612855,
12.51749396
],
[
5.66015545,
0.78203816,
0.13017422
],
[
2.62107967,
4.5061849,
12.51753501
],
[
6.76161177,
0.78201688,
6.45407035
],
[
1.51962321,
4.50620626,
6.19363921
],
[
0.3008942,
3.21659713,
3.41646187
],
[
7.98034092,
2.07162594,
9.23124769
],
[
4.44150591,
2.07157677,
2.90743311
],
[
3.83972915,
3.21664636,
9.74027624
],
[
0.30087878,
0.57248546,
2.90739274
],
[
7.98035627,
4.71573761,
9.74031661
],
[
3.83971379,
0.57253469,
9.231288
],
[
4.44152126,
4.71568838,
3.4164215
]
] |
[
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_3852"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2003085183415812082414274
|
200308518341581208241427428195625903808687561859805002766731383218963302639430188614140975334238431345241001947021341341260770070691407280019915168862123
| 2025-04-16T17:48:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.64923
|
[
[
-0.00133635,
0.00133635,
0
],
[
0.00133635,
-0.00133635,
0
],
[
-0.00026586,
-0.00158806,
-0.08185702
],
[
0.00026586,
0.00158806,
0.08185702
],
[
-0.00158806,
-0.00026586,
-0.08185702
],
[
0.00158806,
0.00026586,
0.08185702
]
] |
[] | null | null | null | null | null | null | 0.081873
| 0.055212
| null |
CO_4611800601555998223578807
|
4611800601555998223578807368403137567100559132302056232349873570963458255969821028077679501246398740420605970811228503029233218241452533092778221546965877
|
11404786004812414014975212171851654366761014404226934572270382327995778453189132987700169711928622832141269898128299584483470266197084348691549994009511485
|
[
[
3.80387953,
0,
0
],
[
-0.00000212,
3.80387953,
0
],
[
-1.90196326,
-1.90196431,
4.85101071
]
] |
[
[
-0.00014613,
2.85304197,
1.21275284
],
[
1.90206045,
-0.95112659,
3.63825819
],
[
0.00004315,
0.95096652,
0.7911124
],
[
1.90187101,
0.9509487,
4.05989864
],
[
-0.000015,
-0.95093837,
3.2166177
],
[
1.90192922,
2.85285365,
1.63439328
]
] |
[
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_6351"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1990741374426374161870253
|
1990741374426374161870253804948449658105618000183878193748290683178500369509785434042349574093110164158839594852668744300696042532403364593713668920423393
| 2025-04-16T21:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.618481
|
[
[
29.12019047,
0.19361636,
10.29495361
],
[
20.80941004,
-15.888457,
23.69860779
],
[
6.26757188,
172.80027909,
13.45986964
],
[
20.47960314,
5.23515121,
-21.60179363
],
[
-16.24382165,
21.91526417,
-42.98212521
],
[
-25.84011476,
-5.63878368,
-52.67940331
],
[
28.48492352,
-0.38097818,
-11.12820951
],
[
-17.95725106,
16.32828144,
-114.42979426
],
[
6.79812451,
-7.17270802,
64.92851621
],
[
-59.15677415,
35.06296452,
10.45551956
],
[
-3.87261589,
35.58018249,
-15.31117588
],
[
-69.80526653,
-43.85576417,
12.56019755
],
[
-9.00712497,
-82.77954899,
-44.2664278
],
[
90.0442519,
-7.08742291,
-12.26533714
],
[
-29.08238923,
50.09875791,
13.02087788
],
[
-9.79740947,
75.49810372,
2.76040926
],
[
-14.45882684,
-85.56790842,
-28.61823863
],
[
17.10139691,
36.89701765,
-39.7478547
],
[
-6.09576299,
-91.05026119,
-34.40439292
],
[
0.32858973,
-15.69756205,
-1.12949456
],
[
17.09038474,
2.09575782,
21.72685988
],
[
1.70683881,
-40.12349455,
35.26719441
],
[
-24.80897439,
-47.10419549,
-5.45996433
],
[
18.14332551,
-8.36226628,
-24.11627481
],
[
-48.43759123,
36.87106125,
7.51883767
],
[
6.36181252,
53.24362949,
16.89583068
],
[
7.20354804,
-4.85128372,
-18.50006134
],
[
5.8296087,
-70.9038163,
-38.83075453
],
[
-11.36151613,
5.35874152,
10.26408583
],
[
-11.43833605,
35.7830899,
26.0659494
],
[
-37.63195419,
-12.72893508,
-14.10210489
],
[
16.47294451,
7.05966838,
40.40520886
],
[
42.29036307,
-23.88424849,
18.85891013
],
[
5.53892497,
-33.74584935,
20.00241149
],
[
6.28753932,
31.10265668,
-32.36980412
],
[
-60.95373273,
-6.55603053,
106.45103192
],
[
57.84667626,
27.35465941,
-9.23876652
],
[
68.14469441,
-16.16749181,
-29.60753387
],
[
-2.70321419,
-10.84309514,
10.12555157
],
[
-4.0555349,
-8.65303381,
36.60564167
],
[
-10.07418437,
8.32119069,
-1.75793989
],
[
24.40068958,
23.30611375,
54.95307108
],
[
-47.24495455,
-5.58923556,
1.77068734
],
[
11.84108687,
-22.72449487,
-0.24746034
],
[
32.94243291,
-24.82049759,
3.08682997
],
[
-21.507581,
12.07116105,
31.6178874
]
] |
[] | null | null | null | null | null | null | 173.436983
| 56.229423
| null |
CO_7047406310522777894489280
|
7047406310522777894489280019773541496715689953944879643085885282260477683624636812954037765716348723462389742556048459576406207605211528298732027601676887
|
3622836111030332705954844752798771326636011801803872399874113400396871779968311864970734729338586862106395144156926671246682678626928323461414956738020517
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.87266843,
4.79175345,
6.31025863
],
[
3.66757401,
6.79240297,
1.38277101
],
[
1.91034442,
0.52925044,
6.02503664
],
[
3.793707,
2.68601101,
1.043633
],
[
-1.89093055,
4.75214347,
6.2944366
],
[
-0.07432998,
6.75999103,
1.35970602
],
[
-1.86374254,
1.05353343,
6.12665063
],
[
0.084124,
3.00856899,
0.982158
],
[
3.91001545,
1.14357643,
8.29670663
],
[
5.72541997,
2.85096598,
3.44851801
],
[
3.81800444,
-2.85035753,
8.59879264
],
[
5.79089698,
-0.86344301,
3.740962
],
[
0.13348443,
1.14621147,
8.49441762
],
[
1.69582502,
2.75282398,
3.39621498
],
[
0.00238643,
-3.01637653,
8.57861363
],
[
1.93375099,
6.17790399,
3.64394598
],
[
1.60346443,
-1.07035957,
5.78311564
],
[
3.26423601,
0.867918,
0.96143902
],
[
-1.96353653,
3.06914947,
5.81091565
],
[
-0.13686498,
4.87851502,
0.71091302
],
[
-1.88458455,
-0.85743055,
5.63002863
],
[
0.05525399,
1.04240002,
0.755809
],
[
3.99537746,
2.94675246,
8.96831664
],
[
5.624325,
4.76078001,
4.09295002
],
[
-3.22336357,
-1.04737555,
8.78856661
],
[
5.66288498,
1.01308598,
3.97307602
],
[
0.09797447,
2.81593545,
9.16912364
],
[
1.72160002,
4.504549,
4.38211501
],
[
0.03106143,
-0.86059556,
8.81394061
],
[
1.90970301,
0.99703201,
4.10753398
],
[
2.04631943,
1.09709943,
8.04121662
],
[
3.84805599,
2.92634802,
2.91889202
],
[
1.81304746,
-2.68453053,
8.22264763
],
[
3.70091598,
-0.81328701,
3.288899
],
[
-1.81284357,
0.92323644,
8.14871062
],
[
0.00621302,
2.88113401,
2.76339699
],
[
-1.96899155,
4.39667844,
8.13934963
],
[
-0.09023202,
-0.82681601,
3.38814598
],
[
3.74781246,
4.88728544,
6.50116165
],
[
5.66332002,
6.81889099,
1.47929399
],
[
3.82165047,
0.87888144,
6.37501463
],
[
5.63437699,
2.63289701,
0.98963798
],
[
0.08382247,
4.52306846,
6.62100162
],
[
1.79644199,
6.421258,
1.76939002
],
[
0.01968645,
1.33738146,
6.43269664
],
[
1.94428199,
3.05950701,
1.42164902
]
] |
[
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_7612"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1990316593956099095405857
|
1990316593956099095405857953806675026697876042406209014312855400234893024568973490982867177793318427986883925319006005073701140321787313723254284944483726
| 2025-04-16T20:47:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.397589
|
[
[
-12.71232579,
25.06891632,
13.20635776
],
[
-16.19509232,
35.45168788,
-8.42851457
],
[
-18.77387673,
1.93242148,
-16.55468262
],
[
7.02158741,
32.79980552,
12.88945886
],
[
-4.77872484,
-14.16514877,
-34.70036572
],
[
-30.32765926,
-15.34507991,
45.78040564
],
[
-73.11336262,
-55.73148271,
51.84082322
],
[
41.90771275,
15.61042276,
32.27061018
],
[
28.93992293,
-29.38933937,
12.44158175
],
[
-9.13781663,
24.25983964,
-53.81453009
],
[
15.59422627,
-10.72285619,
-6.72897276
],
[
47.83065242,
19.16868673,
-9.79024526
],
[
-31.41735853,
-26.31224101,
12.38864064
],
[
75.10071218,
7.30127284,
-72.18469053
],
[
6.91749597,
12.95884843,
57.0534883
],
[
-8.79647945,
-61.18142835,
-24.39074083
],
[
-1.40400276,
10.79695443,
5.36957872
],
[
-2.69807886,
-28.74284337,
9.90872118
],
[
-20.71790522,
-1.94940873,
-31.20423651
],
[
15.77270983,
21.71517612,
15.69978005
],
[
7.13473208,
8.27266435,
13.23407011
],
[
-16.14707646,
28.2031254,
-24.28653754
]
] |
[] | null | null | null | null | null | null | 105.541617
| 45.654794
| null |
CO_4760902362747270103744450
|
4760902362747270103744450873890211894181935855828891628916728178909651713559236044680919049098173895328073232901787697951064936930089354238976934387219807
|
3837185774226089956166046085593110356774357316501288470713336548323315443525847519595358017517087521905344449176036298175377529277240580803168914412184664
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.653754,
3.308949,
3.28314197
],
[
3.76539702,
2.07955398,
5.82008402
],
[
4.419625,
2.22146302,
1.240197
],
[
0.85387702,
3.06781298,
7.98140102
],
[
1.75171598,
0.55484499,
1.34436401
],
[
3.31620698,
5.12183897,
8.109332
],
[
1.58743999,
0.35011499,
5.73537401
],
[
4.14145599,
4.956154,
3.44864401
],
[
3.02973502,
3.37510499,
4.58696598
],
[
0.85780198,
1.90221298,
0.35207702
],
[
4.317572,
3.66707298,
8.853569
],
[
3.317164,
0.85396899,
0.34086699
],
[
1.70126999,
4.82421101,
9.13040702
],
[
3.13350298,
0.44159,
4.953779
],
[
0.647088,
4.76016701,
4.37442299
],
[
5.09935598,
3.65456,
2.43508601
],
[
0.367734,
1.79644902,
6.41375898
],
[
2.62399302,
2.21532801,
2.187928
],
[
2.18516501,
4.139093,
6.95490701
],
[
5.03292201,
0.68819999,
2.25742702
],
[
2.75358599,
1.29068998,
7.15867401
],
[
2.53654198,
4.72579801,
2.51986401
]
] |
[
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_2298"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1992123230140741065588661
|
1992123230140741065588661056615525954391836904343749901201472927411194272076885100924722198371466926210189314434779222545950065384747540407403520315254855
| 2025-04-16T16:09:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,921.83849
|
[
[
2.00314741,
2.22095714,
57.07992036
],
[
-2.00314741,
-2.22095714,
-57.07992036
],
[
2.0227162,
-2.22441325,
-57.0682366
],
[
-2.0227162,
2.22441325,
57.0682366
],
[
2.00314741,
2.22095714,
-57.07992036
],
[
-2.00314741,
-2.22095714,
57.07992036
],
[
-2.0227162,
2.22441325,
-57.0682366
],
[
2.0227162,
-2.22441325,
57.0682366
],
[
60.20356515,
15.46808952,
-27.37130353
],
[
-60.20356515,
-15.46808952,
27.37130353
],
[
-60.20636385,
15.47621212,
-27.41705267
],
[
60.20636385,
-15.47621212,
27.41705267
],
[
-60.20356515,
-15.46808952,
-27.37130353
],
[
60.20356515,
15.46808952,
27.37130353
],
[
60.20636385,
-15.47621212,
-27.41705267
],
[
-60.20636385,
15.47621212,
27.41705267
],
[
-39.61201383,
12.66519839,
12.02980573
],
[
39.61201383,
-12.66519839,
-12.02980573
],
[
-39.58593144,
-12.66853587,
-12.0267205
],
[
39.58593144,
12.66853587,
12.0267205
],
[
-39.61201383,
12.66519839,
-12.02980573
],
[
39.61201383,
-12.66519839,
12.02980573
],
[
39.58593144,
12.66853587,
-12.0267205
],
[
-39.58593144,
-12.66853587,
12.0267205
]
] |
[] | null | null | null | null | null | null | 67.941255
| 56.121077
| null |
CO_9338875805744567421520738
|
9338875805744567421520738467598679643639515564747796664739806214531897431315435024150560734339057919778703875150502594222368757342011961512538667735500729
|
7377616317984479843144379988633453220971144808232576467280178100550085237974575237387229977339820530432673269906432618977958366809685600508467354250655012
|
[
[
7.61611987,
0,
0
],
[
0.00002549,
3.90281889,
0
],
[
0,
0,
11.50674687
]
] |
[
[
2.76049237,
2.31280694,
4.26892102
],
[
4.85565316,
1.59001213,
7.23782597
],
[
6.56842194,
1.59001352,
1.4844065
],
[
1.04772366,
2.31280572,
10.02234066
],
[
2.76047968,
0.36139755,
1.48445265
],
[
4.85566591,
3.54142164,
10.02229452
],
[
1.04771091,
0.36139605,
7.23777982
],
[
6.56843463,
3.54142314,
4.26896717
],
[
2.41055909,
1.37424894,
5.87180486
],
[
5.2055865,
2.52857013,
5.63494213
],
[
1.39756352,
1.37426464,
0.1184684
],
[
6.21858213,
2.52855443,
11.38827824
],
[
5.20557375,
0.57716068,
0.11843108
],
[
2.41057178,
3.32565838,
11.38831562
],
[
6.21856944,
0.57714498,
5.87184218
],
[
1.39757604,
3.32567415,
5.63490481
],
[
0.27672687,
2.37391573,
3.10825939
],
[
7.33941867,
1.5289034,
8.3984876
],
[
4.08479633,
1.52886697,
2.64515067
],
[
3.5313492,
2.37395216,
8.86159614
],
[
0.27671418,
0.42250622,
2.64511393
],
[
7.33943142,
3.48031285,
8.86163288
],
[
3.53133651,
0.42254265,
8.39852428
],
[
4.08480908,
3.48027641,
3.10822265
]
] |
[
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_4054"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1992702036430179150135410
|
1992702036430179150135410489277442017165923735110716274124255674158991093038491024103244762425058467844365105446051793639552956516430380482144740137592201
| 2025-04-16T20:41:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,902.239193
|
[
[
-1.34721341,
-1.02941898,
2440.81201745
],
[
1.34721341,
1.02941898,
-2440.81201745
],
[
1.30138045,
1.03575787,
-2279.18440284
],
[
-1.30138045,
-1.03575787,
2279.18440284
],
[
-0.02759343,
-0.00044082,
-11.94074939
],
[
0.02759343,
0.00044082,
11.94074939
]
] |
[] | null | null | null | null | null | null | 2,440.812606
| 1,577.312799
| null |
CO_1029066022956799789333147
|
10290660229567997893331474487233841869011881031348858850297436225306717331818104244655003562393097836806423699846149987061036485116176017845277967222816114
|
9004240451796542045326705711814057963890369456568131363795056815228279962689527414796836618460861509045892206399352218862288147482838029860313582760646364
|
[
[
5.43184664,
0,
0
],
[
-0.00000705,
2.06035534,
0
],
[
-2.71595589,
-1.03027546,
5.99480625
]
] |
[
[
-0.00023209,
1.54532481,
1.4987013
],
[
2.71611585,
-0.5152452,
4.49610448
],
[
0.00005767,
0.51507244,
0.97650487
],
[
2.71582594,
0.51500712,
5.01830096
],
[
-0.00002355,
-0.51512919,
3.973908
],
[
2.71590705,
1.54520869,
2.02089784
]
] |
[
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_7130"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1995849251027685803695045
|
1995849251027685803695045873902543205374997539930496119760467868530702288304771981400125468008144844692847915642910271738600659911853389289756718622914227
| 2025-04-16T18:10:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,872.296987
|
[
[
7.63668392,
0.65293966,
52.85493444
],
[
-7.63668392,
-0.65293966,
-52.85493444
],
[
7.643988,
-0.63840116,
-52.90716207
],
[
-7.643988,
0.63840116,
52.90716207
],
[
7.65339797,
0.64018514,
-52.89377107
],
[
-7.65339797,
-0.64018514,
52.89377107
],
[
-7.6272598,
0.6526806,
-52.87210346
],
[
7.6272598,
-0.6526806,
52.87210346
],
[
9.97935622,
14.69847207,
-57.28874706
],
[
-9.97935622,
-14.69847207,
57.28874706
],
[
-10.01088851,
14.71055474,
-57.32535889
],
[
10.01088851,
-14.71055474,
57.32535889
],
[
-9.98723392,
-14.69886391,
-57.28254123
],
[
9.98723392,
14.69886391,
57.28254123
],
[
10.00045022,
-14.70518158,
-57.33406926
],
[
-10.00045022,
14.70518158,
57.33406926
],
[
-42.52418044,
14.48418839,
9.78764983
],
[
42.52418044,
-14.48418839,
-9.78764983
],
[
-42.48762466,
-14.48289422,
-9.79545052
],
[
42.48762466,
14.48289422,
9.79545052
],
[
-42.52240354,
14.48215271,
-9.79586332
],
[
42.52240354,
-14.48215271,
9.79586332
],
[
42.49595734,
14.48660939,
-9.78842617
],
[
-42.49595734,
-14.48660939,
9.78842617
]
] |
[] | null | null | null | null | null | null | 60.028717
| 53.133196
| null |
CO_2398786675629967814069161
|
2398786675629967814069161298688137092613391626527405885394847598537828135607234837465119524575943454965112545342144189947544572026807030364220825311125904
|
10440049991566112298628235979397194788445515998147853658714331483881965045981648405415747005259865599258429839426723358912727084879571077523449708064176802
|
[
[
9.82099038,
0,
0
],
[
0.0000303,
3.48416789,
0
],
[
0,
0,
15.62436735
]
] |
[
[
3.55965437,
2.06471479,
5.79652898
],
[
6.2613659,
1.41945344,
9.82783884
],
[
8.46998208,
1.41945471,
2.0155925
],
[
1.35103826,
2.06471365,
13.60877545
],
[
3.55963963,
0.32263091,
2.01565516
],
[
6.26138071,
3.16153745,
13.60871279
],
[
1.35102344,
0.32262957,
9.82777618
],
[
8.4699969,
3.16153879,
5.79659164
],
[
3.10841598,
1.22683485,
7.97299525
],
[
6.71260436,
2.25733344,
7.65137257
],
[
1.80215767,
1.2268489,
0.16086165
],
[
8.01886274,
2.25731939,
15.4635057
],
[
6.71258955,
0.51524943,
0.16081091
],
[
3.10843079,
2.9689188,
15.46355644
],
[
8.01884793,
0.51523544,
7.97304592
],
[
1.80217228,
2.96893285,
7.65132189
],
[
0.35683748,
2.11926844,
4.22053149
],
[
9.46418286,
1.36489979,
11.40383626
],
[
5.26734571,
1.36486721,
3.59170206
],
[
4.55367463,
2.11930109,
12.03266549
],
[
0.35682267,
0.37718449,
3.59165219
],
[
9.46419767,
3.1069838,
12.03271537
],
[
4.55365988,
0.37721707,
11.40388607
],
[
5.26736046,
3.10695115,
4.22048162
]
] |
[
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_4192"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1995292941163933996704802
|
1995292941163933996704802893182230151299414133826707978419735341643807709587800473510145799794551586267932069753034853784139903085127665407098294998303645
| 2025-04-16T20:50:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.778182
|
[
[
-1.56562478,
-0.11879076,
-7.50862306
],
[
-14.47938204,
7.33296621,
-15.77687943
],
[
25.29780109,
26.3259678,
-16.26050794
],
[
1.85564373,
-8.65054316,
-10.85719989
],
[
15.6962189,
7.62935861,
10.42947201
],
[
-62.98665674,
-21.19755951,
5.48219168
],
[
17.3533836,
-16.44134203,
11.10291789
],
[
-39.2978015,
61.7834136,
-74.88358818
],
[
6.06355179,
13.680345,
4.22712691
],
[
0.28637371,
24.52653272,
62.06076919
],
[
-6.9309988,
-7.67517062,
-1.22939518
],
[
27.19432449,
46.36683822,
33.26454388
],
[
3.55902643,
-23.55634449,
-32.19571438
],
[
45.37803986,
-13.90301033,
1.77370263
],
[
2.19129264,
-67.35946824,
-46.31129434
],
[
-8.38018389,
19.29473259,
7.38704775
],
[
-2.95489339,
11.27247394,
-3.34691857
],
[
-33.48484427,
-12.33059903,
8.03313096
],
[
16.91071884,
-24.32832661,
22.9804204
],
[
-12.56954466,
-39.75069502,
16.67410985
],
[
12.67015195,
17.43561151,
19.75798766
],
[
8.19340275,
-0.33638362,
5.19669254
]
] |
[] | null | null | null | null | null | null | 104.733276
| 37.270578
| null |
CO_6039857364592585313962091
|
6039857364592585313962091412530553092604999608961558735008233859080055679870205725350393535749074622212351005060691636643499004054183921342235699847935255
|
3212529822324844135114967000913150814752957348193156603296618960069890133384988054898914000592398801098661732852661079717998754236696627144900360864171351
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74500502,
6.53311602,
1.31500102
],
[
3.74107699,
2.77114901,
1.20447002
],
[
-0.06084798,
6.62801999,
1.18250102
],
[
-0.11294399,
2.91481101,
1.105226
],
[
5.63833624,
3.01765121,
3.51670584
],
[
-1.36146675,
-0.75111075,
3.72548182
],
[
1.81267021,
2.72193823,
3.61689682
],
[
1.98436521,
-1.16430478,
3.83558381
],
[
3.56491499,
4.61537401,
0.71000701
],
[
3.83377302,
0.82723999,
0.831661
],
[
0.03891702,
4.845234,
0.66804601
],
[
7.17315902,
0.93469398,
0.59786202
],
[
5.96947224,
4.93622524,
4.08601584
],
[
5.42621824,
1.07006022,
3.94502481
],
[
1.89219523,
4.70669323,
4.2905248
],
[
2.07088823,
0.80696324,
3.98408884
],
[
3.74237422,
2.91707525,
3.15188183
],
[
0.06502022,
2.94725624,
3.08830082
],
[
5.64880098,
6.73240798,
1.870281
],
[
5.68855003,
3.36756099,
1.58154199
],
[
1.85082098,
6.47387801,
1.80298002
],
[
1.82197902,
2.66491102,
1.40722201
]
] |
[
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_5868"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1996413572006597335868409
|
1996413572006597335868409860067786824533068684277846470388000891882961198847061485165740876928094689671473767528375117621814386390872905522247666739850679
| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.33347
|
[
[
-31.75945817,
36.6568056,
-20.59482567
],
[
12.49255712,
28.4533213,
24.07914542
],
[
37.99811414,
-8.29173627,
-42.17074699
],
[
1.13657497,
-25.97075717,
36.93512665
],
[
3.41875691,
-21.36893464,
-28.55767833
],
[
-34.81779211,
9.89050289,
55.67945807
],
[
-4.34843636,
1.44684817,
-29.54028501
],
[
-0.48296373,
-28.94093737,
-67.43498664
],
[
25.31722294,
-26.78385678,
64.88825234
],
[
-7.07269556,
-6.08685671,
47.10699391
],
[
-20.04648822,
17.21109935,
0.15313561
],
[
7.7648705,
-14.7046779,
-59.52367589
],
[
9.72241598,
58.69607995,
51.24901748
],
[
2.2593671,
69.82429654,
70.78105867
],
[
7.28793763,
32.3461215,
52.15870146
],
[
9.64099951,
-35.17640307,
-36.1741499
],
[
-30.18729177,
-64.35410344,
-68.95435179
],
[
-27.33667187,
-3.19910714,
4.32187832
],
[
77.17506825,
9.25176567,
-68.57838295
],
[
8.65451003,
1.94700896,
24.62485208
],
[
-13.49697835,
-14.74633391,
-9.18717563
],
[
-33.31961891,
-16.10014499,
-1.26136149
]
] |
[] | null | null | null | null | null | null | 103.65607
| 55.355977
| null |
CO_1227893897510295342926367
|
12278938975102953429263678179493678921210634556483959816328384036497792100206976732894887198844283218947721517156122617866399053831777585218010683218129930
|
8651795939080603550079206615217370998199034348724380383537935217315041303354229789690248759549867794803767708956238072399386242505734369906924952144812805
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.90223399,
3.16815398,
3.40401601
],
[
3.28885301,
2.23911098,
5.86868403
],
[
4.46392502,
2.27808499,
1.24755098
],
[
0.66640799,
3.353479,
8.05441203
],
[
1.875995,
0.55178598,
1.25608602
],
[
3.34959298,
5.018417,
8.05069101
],
[
0.74142199,
0.52548899,
5.84551199
],
[
4.46151499,
4.943559,
3.53410201
],
[
3.34651,
3.61046398,
4.428648
],
[
0.87470899,
1.89829802,
9.199997
],
[
4.26233399,
3.65943103,
9.17548599
],
[
3.48257898,
0.85752099,
0.22007201
],
[
1.70776802,
4.61589202,
8.94256301
],
[
4.26575401,
0.77977898,
4.601259
],
[
0.93349402,
4.61332202,
4.48180502
],
[
0.10757602,
3.33749001,
2.64888198
],
[
5.03961398,
2.32312602,
6.73721301
],
[
2.82011299,
2.095121,
2.19822399
],
[
2.27382601,
3.15175203,
7.194354
],
[
0.15741002,
0.59191,
2.00967602
],
[
2.504814,
0.61120602,
6.64772702
],
[
2.863506,
4.94048099,
2.40369802
]
] |
[
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_2230"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8580186030619192355653768
|
8580186030619192355653768609854382863986876947623224538794662844655240547088543242568055848759743022983102618172054449555972722354859237331667867010904853
| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,028.888015
|
[
[
-76.12921468,
41.34474618,
16.87846573
],
[
-32.70680326,
-13.94139226,
-24.87924561
],
[
-23.48325389,
-3.44562298,
-28.56009905
],
[
25.18965896,
-2.78292341,
47.47627419
],
[
83.32855802,
-14.21344462,
0.08024801
],
[
-9.79865493,
-45.01495126,
30.73846275
],
[
17.66206195,
21.76697,
-20.50336276
],
[
24.39592514,
15.99582959,
-25.23707997
],
[
-3.2940825,
-28.46552289,
19.87565895
],
[
-4.18883614,
40.60291101,
-7.20192488
],
[
10.315348,
6.28712652,
20.88376025
],
[
-5.5017115,
-1.4316732,
-47.76762949
],
[
10.02496523,
-24.0256794,
16.66909371
],
[
-45.39876976,
9.08379795,
17.16099176
],
[
-11.70493824,
74.27988861,
-45.58312309
],
[
3.79492166,
35.42100894,
-47.6657838
],
[
19.68058025,
-37.79245702,
-9.11630276
],
[
-18.60842742,
17.14611039,
53.5794814
],
[
-21.15199241,
41.77632176,
-71.42970954
],
[
-10.06825854,
35.53854009,
51.37783401
],
[
-22.23478652,
11.90473948,
-31.57879906
],
[
32.16375515,
-6.09985586,
11.35395327
],
[
-20.22872858,
-31.59611502,
63.10497157
],
[
-6.53968002,
-40.85066523,
-28.36087171
],
[
4.26294118,
26.69179196,
30.57848456
],
[
-15.09630444,
18.50049509,
17.76839207
],
[
-12.92234164,
-48.61868409,
-26.89353118
],
[
9.67790523,
-0.41794675,
12.24431336
],
[
20.18311958,
1.10767294,
23.77855485
],
[
-14.91698848,
-16.94470015,
-33.04117894
],
[
-3.26867169,
-71.59024039,
52.83178353
],
[
-28.00055377,
21.51567585,
-42.372822
],
[
-13.64424393,
41.41542286,
-48.35474753
],
[
-0.52029612,
14.03950183,
-43.89087883
],
[
22.24132106,
5.50544055,
21.50656656
],
[
12.8323408,
21.14171494,
-10.6454417
],
[
38.04496861,
-43.32498759,
-0.28594704
],
[
35.48601885,
-19.10494297,
31.22199303
],
[
27.17471378,
32.46065858,
2.81247607
],
[
16.99992919,
-0.7270447,
19.5167541
],
[
-0.9602743,
33.01324265,
-54.40390095
],
[
11.01059428,
-6.25404809,
12.86040308
],
[
-4.00897432,
-41.60549929,
18.58587843
],
[
-13.8289891,
-34.1098615,
67.16221372
],
[
-9.7380598,
-15.29340522,
5.16473331
],
[
3.47421698,
-18.88795883,
-17.43936151
]
] |
[] | null | null | null | null | null | null | 89.033949
| 48.179039
| null |
CO_1128385115387095144509726
|
11283851153870951445097268207403218691166951099609130530283711358647739069680421214411718925401170687356288568839861794104074137063038007938708533277475308
|
10217983417862703200694589651921797383774980592853200635546877207314065477140435233360358551613109393772824373285905932316806033210855063927936854741668979
|
[
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] |
[
[
4.50322299,
7.30205099,
6.80627599
],
[
4.48707298,
6.744685,
2.50149701
],
[
4.34665802,
2.077864,
7.21802701
],
[
4.21047801,
2.76773402,
2.02160198
],
[
1.40813098,
6.79502399,
7.29882301
],
[
1.46292199,
7.227807,
2.03344598
],
[
1.35739002,
2.507783,
6.74449698
],
[
1.386128,
2.055126,
2.93406099
],
[
2.96038698,
4.86439302,
4.70230402
],
[
3.10434002,
4.43361798,
8.931707
],
[
3.092004,
9.02962199,
4.448154
],
[
2.93974499,
0.04455699,
0.290831
],
[
5.91598702,
4.73899998,
4.63435602
],
[
0.152744,
4.87926301,
9.09739102
],
[
0.09217199,
8.97072498,
4.91774198
],
[
5.91750401,
9.25238201,
0.01739998
],
[
4.533564,
5.84872499,
5.52380101
],
[
4.45492599,
5.04467001,
0.88294499
],
[
4.456778,
0.11808998,
6.05723401
],
[
4.46973501,
1.12924599,
0.40693598
],
[
1.45328202,
5.49674698,
5.75651898
],
[
1.42755702,
5.65125599,
0.80484499
],
[
1.274127,
1.24605102,
4.63391702
],
[
1.45164401,
0.99082698,
1.22523499
],
[
4.21684703,
8.38490301,
8.35489099
],
[
4.75431701,
8.238395,
3.69395503
],
[
4.67991998,
3.62734902,
8.37717999
],
[
4.29990499,
3.95205001,
3.57340099
],
[
1.51550199,
8.402333,
8.45808801
],
[
1.49914603,
8.33317699,
3.72089899
],
[
1.395647,
4.325095,
7.76789202
],
[
1.65718502,
3.65077601,
4.04878202
],
[
3.16465998,
6.00417801,
8.10451802
],
[
2.92035901,
6.16487702,
3.42119998
],
[
2.64011801,
1.51292898,
7.85418099
],
[
3.32693298,
1.34247601,
3.06902998
],
[
5.64782301,
6.41789,
8.09202399
],
[
0.10908799,
6.05458801,
3.01148
],
[
0.05613999,
1.223767,
7.598218
],
[
2.756255,
7.73341401,
5.890511
],
[
3.13620099,
7.92801698,
1.70248498
],
[
3.04641702,
3.09489902,
6.05314601
],
[
0.34071299,
7.89727797,
6.24271301
],
[
5.84584802,
7.84244902,
1.10575502
],
[
5.75648802,
3.26039,
5.917472
],
[
0.07559398,
3.02202099,
1.98979499
]
] |
[
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_7325"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8582988114671781867436558
|
8582988114671781867436558950047637374896356598128399968986034759833500321465569348740249030006814473193692948870206614345471634409649931202340429198578809
| 2025-04-16T22:03:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.917155
|
[
[
33.58235219,
22.86663218,
-50.23369618
],
[
23.32367462,
-40.34142319,
15.54656036
],
[
-50.13688079,
-11.34058323,
-1.33392745
],
[
-8.29091067,
32.82222171,
12.14084451
],
[
-4.66751816,
22.81361406,
-24.57487021
],
[
-16.25360251,
-21.49394511,
-5.48638251
],
[
-0.27873385,
-3.64503237,
-35.46685577
],
[
-0.20085758,
-26.43095477,
11.69706027
],
[
4.53990492,
64.85631406,
1.95956728
],
[
-7.53863721,
-8.11427422,
89.8889821
],
[
-7.59069695,
3.11042877,
32.10989756
],
[
24.95241322,
36.71282541,
23.41058289
],
[
19.56719067,
6.61256082,
10.50260478
],
[
3.9478404,
3.65425349,
13.00202284
],
[
-16.84579982,
-42.82558953,
-12.77145178
],
[
-14.2924752,
36.49584808,
0.69765313
],
[
3.94695902,
-13.8173263,
4.47975062
],
[
-24.74865926,
-22.35673271,
-20.93838058
],
[
-6.66726523,
9.03095452,
-6.70322644
],
[
36.29216405,
-14.92335513,
1.74813808
],
[
53.59529992,
-15.04567194,
-61.16604358
],
[
-46.23576887,
-18.64077142,
1.4911698
]
] |
[] | null | null | null | null | null | null | 90.568767
| 42.25166
| null |
CO_1073967794741486824742003
|
10739677947414868247420039610994694170371268678996334146019109242981615668817271569111747623798464419152640185701506204371327060745471023119828316553155533
|
8665052331056369136126916814856289355131429277896497931350965750719920301214532427830015145264064497673949506291190552654205566031995197604159310276068661
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.67405198,
6.659344,
1.317342
],
[
3.86014499,
2.938151,
1.231456
],
[
0.08627801,
6.56263897,
1.014667
],
[
0.17253099,
2.65016999,
1.08321302
],
[
5.82478221,
2.77597823,
3.55640281
],
[
5.97484725,
-1.01069875,
3.57873483
],
[
1.96894721,
2.95901424,
3.78397681
],
[
1.28856423,
-0.75474175,
3.87725282
],
[
3.50901102,
4.71336102,
0.81276
],
[
3.85890201,
1.00215,
0.73377601
],
[
0.24491699,
4.64306797,
0.57989
],
[
7.23881902,
0.78095301,
0.60274199
],
[
5.66528422,
4.6850122,
3.89286582
],
[
5.77203721,
0.83618123,
3.86002281
],
[
1.95329621,
4.93002624,
4.25663481
],
[
2.05898322,
0.93376321,
4.05577082
],
[
3.80522423,
3.00034722,
3.23919682
],
[
0.16910224,
3.02195321,
3.19198283
],
[
5.61922198,
6.41941599,
1.73794599
],
[
5.708694,
2.99395502,
1.57888902
],
[
1.61681102,
-0.81107902,
2.08938001
],
[
1.991762,
2.76559498,
1.55957198
]
] |
[
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_5797"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8582229481836516373134224
|
8582229481836516373134224219030006317807311166105335602075238623696924745760825425723341269809585413032473466087220921594891666792734741154579248552747987
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.81789
|
[
[
-14.52249332,
-24.58036936,
30.98557316
],
[
-31.14427078,
7.90781273,
16.14529929
],
[
16.53999037,
10.73720557,
77.70071658
],
[
-33.75913558,
-5.09661695,
-50.16699318
],
[
24.1383623,
47.99163797,
-2.85430704
],
[
16.57515402,
-2.4762462,
-29.78887871
],
[
-16.76846942,
-52.25807037,
44.18050567
],
[
18.35672047,
8.48922862,
14.87420592
],
[
-69.41242255,
-6.90339829,
8.06040955
],
[
27.61437713,
6.17051866,
-17.89035922
],
[
-52.31155027,
-20.98091823,
-26.95824721
],
[
-35.99205648,
-35.65838039,
13.66394579
],
[
35.13112986,
-55.01332334,
-13.63929771
],
[
-21.95911722,
31.75383331,
-5.42043517
],
[
46.11284334,
7.40362901,
2.06703784
],
[
18.32318706,
-49.04068888,
-14.74016318
],
[
-5.68877944,
72.19552774,
-10.26132931
],
[
-2.65442173,
24.56225582,
31.96866938
],
[
19.62214679,
31.82862407,
-24.90780478
],
[
3.66281692,
37.19921724,
-27.17621095
],
[
8.96441942,
35.05172866,
-27.42973699
],
[
4.82222088,
-43.24781092,
55.45202123
],
[
43.62724295,
-39.75208035,
21.72846916
],
[
-15.02923762,
-51.5512451,
9.65312436
],
[
-0.77659282,
61.55431169,
-24.28401178
],
[
-13.64846986,
23.54335922,
-37.36016088
],
[
-22.40261465,
25.7614061,
14.29968132
],
[
0.34428934,
-66.30395272,
-73.82939486
],
[
0.79998835,
-28.45132018,
23.27868114
],
[
17.44056507,
23.41850277,
-45.01797363
],
[
-1.53333684,
2.68682178,
-25.67137015
],
[
-11.96788812,
8.81821019,
48.08615836
],
[
38.80645639,
18.63252283,
45.59640225
],
[
-9.75146468,
6.66617378,
15.82404194
],
[
8.46611282,
14.82709267,
9.86166399
],
[
-34.75306928,
9.64761106,
56.59583742
],
[
13.03859956,
-13.67180253,
-37.79453515
],
[
78.41785442,
-18.44093535,
-37.19999385
],
[
13.55916862,
-28.77493539,
-0.48457982
],
[
-2.23538352,
-8.570561,
5.66931568
],
[
23.55754097,
7.34781927,
23.79293253
],
[
-5.89317722,
23.20604524,
11.2251577
],
[
-37.14263796,
-11.6217797,
-21.56356571
],
[
-19.20635491,
-14.16210545,
30.44373541
],
[
-48.91151561,
27.15823729,
-8.11148968
],
[
29.54328643,
1.99720743,
-48.60276053
]
] |
[] | null | null | null | null | null | null | 99.232617
| 49.590373
| null |
CO_1112268894803931055332237
|
111226889480393105533223785188310207159571562018310104418753536400281567244222998739440153486162964318692218775058701008463958318587730397735046607705405
|
6795340085979802865334846778201061877333311393974510321562696093231039468413519463633196060387754071211080960043438731761405333816498360843040524346493082
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.76972044,
4.75340545,
6.04849861
],
[
3.90452598,
6.69757801,
1.17401201
],
[
1.94483943,
0.61007946,
6.09116162
],
[
4.02018597,
2.69712802,
1.23372802
],
[
-2.10729356,
4.64688546,
6.06376061
],
[
-0.08844198,
6.66847501,
1.20127501
],
[
-1.82150657,
0.95743542,
6.03317263
],
[
0.07926901,
2.84456601,
1.16122502
],
[
3.89511943,
1.08156146,
8.45270464
],
[
5.75574098,
2.86951798,
3.70221501
],
[
3.80493043,
-2.73531953,
8.51912363
],
[
5.67371502,
-0.88229898,
3.726761
],
[
0.01157745,
1.03271846,
8.43931365
],
[
1.98780301,
2.86010302,
3.589599
],
[
-0.13101354,
-2.94551657,
8.4361706
],
[
1.773474,
-0.74400898,
3.54044298
],
[
1.86650145,
-1.12231954,
5.63266462
],
[
3.90441803,
0.89237102,
0.61359399
],
[
-2.19094156,
2.77448145,
5.74678164
],
[
0.042856,
4.73836899,
0.928478
],
[
-2.02002657,
-1.04731454,
5.82265963
],
[
-0.09759399,
1.01109098,
0.64831299
],
[
3.40032944,
2.92041245,
8.87168364
],
[
5.84795398,
4.82464398,
4.06959801
],
[
3.93712245,
-0.96770654,
8.9391286
],
[
5.89379798,
0.94919,
4.21629202
],
[
0.21292447,
2.77843446,
8.85369563
],
[
1.95137302,
4.83163198,
4.18078503
],
[
-0.11814353,
-0.70864856,
9.04713362
],
[
1.81013101,
1.01938001,
4.299692
],
[
1.97774144,
0.78569545,
8.21702465
],
[
3.95877501,
2.74814399,
3.12896899
],
[
1.68711947,
-2.85975355,
7.93619462
],
[
3.79597098,
-0.88162099,
3.13424801
],
[
-1.90912255,
1.05104344,
8.0167826
],
[
0.116429,
2.74304901,
3.08845401
],
[
-2.00446156,
-2.92168957,
8.27426464
],
[
-0.15639902,
-0.68193702,
3.33282299
],
[
3.69531644,
4.86956944,
6.50171162
],
[
5.70566399,
6.64100901,
1.63901599
],
[
3.74894845,
0.92039143,
6.38798164
],
[
5.80851102,
2.65588998,
1.59343001
],
[
-0.11390657,
4.61833444,
6.47639663
],
[
1.88726298,
6.84918898,
1.52034503
],
[
0.11853242,
0.78135646,
6.50412763
],
[
1.969687,
2.79312199,
1.75313999
]
] |
[
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_7557"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8585763777995448498969744
|
8585763777995448498969744342320389149319066771365563557765902023817780572863141879674641451594385452646219966525685968094737895579144957896878739332634610
| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.615101
|
[
[
26.28052669,
-9.61292335,
21.74767414
],
[
20.94484519,
-0.09418459,
0.78116134
],
[
-5.97578282,
-7.8918889,
1.22168538
],
[
-28.94456845,
-14.07046049,
-8.75491433
],
[
-5.2016529,
5.84252377,
24.8038113
],
[
-10.32894879,
-14.16124502,
-9.23724132
],
[
9.2381929,
41.37559301,
-14.25530363
],
[
18.65103528,
-19.62304939,
-19.95412978
],
[
1.21894274,
-17.63937962,
-8.76052532
],
[
-21.67100116,
-20.28668639,
-38.90599999
],
[
8.78739139,
-30.80675381,
7.84071081
],
[
-13.36214512,
12.32901777,
-32.88954758
],
[
-20.45338796,
-10.84601275,
19.38643333
],
[
-21.75462148,
35.36647243,
57.48853415
],
[
62.01839943,
1.66120886,
-20.97308244
],
[
11.04208466,
-29.67033993,
-1.17974937
],
[
-53.50035287,
-5.93053764,
32.87868915
],
[
-24.42186058,
32.16519654,
-26.75215633
],
[
27.774656,
13.37033058,
52.26470287
],
[
-35.90975863,
-31.60362183,
40.26698236
],
[
-9.29998452,
20.56050858,
-29.68960069
],
[
-9.43418808,
-6.95242178,
-5.74878707
],
[
74.30216494,
56.51864688,
-41.57934697
]
] |
[] | null | null | null | null | null | null | 102.195945
| 41.247169
| null |
CO_2242243217902572675188039
|
2242243217902572675188039159482524794384037586765559412570018162011820922021462093133498149169149208552545947504432243007572505357762189815582645720141739
|
3619212160580202133936210159788174870789402593865408694722650341827467445133027074057660354481635111790212578792404324149808583253862250730363014691925898
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.58351601,
7.039195,
2.299559
],
[
4.37534498,
2.25534899,
2.33391499
],
[
1.51432002,
7.20987498,
2.17694101
],
[
1.44963901,
2.281222,
2.38177801
],
[
3.05504203,
4.43967002,
0.038349
],
[
2.93047698,
9.27077499,
4.61516001
],
[
0.04592999,
4.648075,
0.05494998
],
[
5.85393099,
0.17874999,
0.04716102
],
[
4.36710902,
5.56301198,
0.91071098
],
[
4.39260198,
0.90896401,
0.979228
],
[
1.47709198,
5.75634202,
0.85956298
],
[
1.58449602,
0.79251199,
1.11632899
],
[
4.52355599,
8.41819001,
3.67577498
],
[
4.45934499,
3.72109198,
3.582844
],
[
1.22561198,
8.33315202,
3.84720502
],
[
1.48819999,
3.81870301,
3.72970301
],
[
3.03292601,
1.330561,
3.21863902
],
[
0.09167901,
5.91042002,
3.26637002
],
[
5.84831001,
1.27057701,
3.08958899
],
[
3.15784502,
7.898917,
1.30891601
],
[
2.891188,
3.18631698,
1.46964101
],
[
5.91756201,
7.98797398,
1.47952397
],
[
5.752561,
3.01090499,
1.39936198
]
] |
[
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_1053"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8584219885236218872899255
|
8584219885236218872899255430858545405654413876472097874662470959485186226737401821376798217579709914288284073676152706657650454627233012591173247008612933
| 2025-04-16T18:49:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.264455
|
[
[
-0.02825821,
-0.12291165,
161.33248862
],
[
0.02825821,
0.12291165,
-161.33248862
],
[
0.03503765,
0.12072168,
-30.22065729
],
[
-0.03503765,
-0.12072168,
30.22065729
],
[
-0.03329558,
-0.00866138,
-1.5933023
],
[
0.03329558,
0.00866138,
1.5933023
]
] |
[] | null | null | null | null | null | null | 161.332538
| 64.382377
| null |
CO_9676642987517013163459515
|
9676642987517013163459515259829356170548838236072451698368159146459778330381479962745173114802088749771474239533358995539601954204295576388705563735705691
|
514471042831772237122359271079360766745461306437265179206101860653867215965720429574687264536844138232090739707290477592035283584763321021239992877141818
|
[
[
4.09979388,
0,
0
],
[
-0.00000764,
3.35437662,
0
],
[
-2.04992429,
-1.67722664,
4.80463584
]
] |
[
[
-0.00017794,
2.51590748,
1.20115909
],
[
2.05003989,
-0.83875771,
3.60347691
],
[
0.00004229,
0.83858709,
0.78263598
],
[
2.04981955,
0.83856257,
4.02200007
],
[
-0.00001983,
-0.83857946,
3.18495379
],
[
2.04988157,
2.51572913,
1.6196822
]
] |
[
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_6991"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8587933616614471029066759
|
858793361661447102906675991665917405578825000273736675990202966497063511805415452625046890440616144718182795341768109942227591798172778036625445050464240
| 2025-04-16T20:15:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.628968
|
[
[
18.49556275,
34.51142292,
-15.24105867
],
[
-0.0882936,
0.31243515,
-17.84572247
],
[
23.44898578,
7.26967743,
-32.98107362
],
[
38.06145898,
-22.17848725,
2.22059332
],
[
-3.32349501,
-8.25100354,
-85.48418334
],
[
12.06428364,
-5.96113956,
51.44016441
],
[
-12.96868535,
54.22983217,
-4.35709774
],
[
-6.44485188,
-44.75535219,
24.27133454
],
[
9.85753602,
-42.71494232,
69.51093076
],
[
-33.00787656,
-5.59511268,
2.21725612
],
[
-22.0040405,
0.67415937,
21.79632646
],
[
5.50064808,
-7.28346707,
-37.12568581
],
[
-20.82022656,
21.12295759,
7.56503444
],
[
-16.35074661,
18.95895062,
25.2501632
],
[
-35.47803584,
-23.08239208,
25.28505391
],
[
0.15598328,
4.26687322,
14.77285004
],
[
-32.79341084,
-4.28053688,
-14.56043442
],
[
37.31706349,
26.96075909,
27.80255747
],
[
1.77482211,
-5.23326927,
-22.35768402
],
[
-2.29827366,
17.84794728,
-19.61587103
],
[
11.05511891,
-6.71122332,
-15.69494541
],
[
27.84645243,
-10.10808867,
-6.86852881
]
] |
[] | null | null | null | null | null | null | 85.94574
| 40.798029
| null |
CO_2037825697438822033517509
|
2037825697438822033517509455487151422758932772218183576842136558299292881073762048033839235392901125238912357334909533231377257592249000975347191505211870
|
12602564922453182183900227366398150207245606842450597875209828655192116492113505026904873908264821740376346669652764775130006295115385670898396562668940658
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.75462799,
3.36158499,
3.338714
],
[
3.92072002,
2.22734499,
5.87837601
],
[
4.27883199,
2.12193298,
1.29733698
],
[
0.65159098,
3.29311998,
8.15824502
],
[
1.70197099,
0.512954,
1.43430901
],
[
3.115131,
5.16551203,
7.966126
],
[
1.04610802,
0.00488103,
6.01180298
],
[
4.35848502,
5.03587699,
3.42188198
],
[
3.43780498,
3.57030202,
4.272702
],
[
0.89844999,
1.95605301,
0.18682598
],
[
4.11914498,
3.58305397,
8.56297698
],
[
3.35363902,
0.84914099,
0.29988798
],
[
1.66890402,
4.60159302,
9.13192798
],
[
4.335014,
0.88822798,
4.64022899
],
[
1.17998901,
5.01318999,
4.26342198
],
[
0.07608701,
3.40676,
2.37165501
],
[
0.42138898,
1.88912198,
6.69073802
],
[
2.44226302,
1.89721099,
2.34367699
],
[
1.98634502,
4.07805198,
6.82754003
],
[
5.13923298,
0.59815498,
2.13019402
],
[
2.70745401,
1.10522299,
6.82124599
],
[
2.64235098,
4.71145,
2.34837402
]
] |
[
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_2346"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8586607914217938563024848
|
8586607914217938563024848319908680675042985557711836876654685580498236872498412340225559500754880835454365176008542340128961497386627217446454977705325863
| 2025-04-16T20:15:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,905.683641
|
[
[
14.63556805,
-14.97943779,
57.21599225
],
[
-14.63556805,
14.97943779,
-57.21599225
],
[
14.6137535,
14.98233417,
-57.24947668
],
[
-14.6137535,
-14.98233417,
57.24947668
],
[
14.61665015,
-15.55292701,
-57.23213976
],
[
-14.61665015,
15.55292701,
57.23213976
],
[
-14.59446471,
-15.55596353,
-57.25079888
],
[
14.59446471,
15.55596353,
57.25079888
],
[
19.89344349,
39.87846908,
-52.26332462
],
[
-19.89344349,
-39.87846908,
52.26332462
],
[
-19.88940668,
39.88140764,
-52.28019976
],
[
19.88940668,
-39.88140764,
52.28019976
],
[
-19.8977252,
-39.89833176,
-52.26668278
],
[
19.8977252,
39.89833176,
52.26668278
],
[
19.90622577,
-39.91703986,
-52.30077592
],
[
-19.90622577,
39.91703986,
52.30077592
],
[
-59.42886162,
19.35131186,
6.49834593
],
[
59.42886162,
-19.35131186,
-6.49834593
],
[
-59.4334862,
-19.34879318,
-6.49927628
],
[
59.4334862,
19.34879318,
6.49927628
],
[
-59.45583246,
19.33575212,
-6.49398721
],
[
59.45583246,
-19.33575212,
6.49398721
],
[
59.4502914,
19.33594097,
-6.51186971
],
[
-59.4502914,
-19.33594097,
6.51186971
]
] |
[] | null | null | null | null | null | null | 68.738629
| 64.189133
| null |
CO_2261307042979053316510605
|
2261307042979053316510605128034984241527211210653366524769931635646822284011307850171354523042533338266968765852191338085571075515220532967567103003769605
|
11372140561028482171233501677997034580950531485196705592364314526698632375920918177334334129828581814782905179464539568924823941195651814141687501231251338
|
[
[
8.05476516,
0,
0
],
[
0.00003039,
5.14362335,
0
],
[
0,
0,
12.30187369
]
] |
[
[
2.91948274,
3.04810641,
4.56390742
],
[
5.13531229,
2.09551687,
7.7379664
],
[
6.94672674,
2.0955186,
1.58698034
],
[
1.10806836,
3.04810488,
10.71489354
],
[
2.91946781,
0.4762948,
1.58702969
],
[
5.13532722,
4.66732861,
10.71484426
],
[
1.10805336,
0.47629294,
7.73791705
],
[
6.94674167,
4.66733047,
4.5639567
],
[
2.54939459,
1.81115717,
6.277552
],
[
5.50540051,
3.33246605,
6.02432181
],
[
1.47805621,
1.81117794,
0.12665469
],
[
6.57673895,
3.33244534,
12.17521873
],
[
5.50538558,
0.76065431,
0.12661477
],
[
2.54940952,
4.38296891,
12.17525866
],
[
6.57672395,
0.7606336,
6.27759186
],
[
1.47807102,
4.38298968,
6.02428189
],
[
0.29266663,
3.1286433,
3.32304299
],
[
7.76212847,
2.01497991,
8.97883076
],
[
4.32005848,
2.0149321,
2.82793299
],
[
3.73473655,
3.12869119,
9.47394057
],
[
0.29265163,
0.55683156,
2.82789372
],
[
7.76214341,
4.58679166,
9.47397983
],
[
3.73472162,
0.55687945,
8.97886996
],
[
4.32007341,
4.58674377,
3.32300372
]
] |
[
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_3882"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8586454213581021421746468
|
8586454213581021421746468176780165442795590100228549334801488982606769698735608977186733998635514588328470945226273517727967688650078002993454564458300156
| 2025-04-16T18:47:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.196101
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-213.37594633,
91.43233082,
125.83118976
],
[
213.37594633,
-91.43233082,
-125.83118976
],
[
213.36570369,
-91.43109951,
125.82187068
],
[
-213.36570369,
91.43109951,
-125.82187068
]
] |
[] | null | null | null | null | null | null | 264.050476
| 176.029269
| null |
CO_1271229838760675453665262
|
12712298387606754536652627720871608722403595033484540596818028534222176681943606024750550958531712885486168175367285479979512118073052881044152900527716621
|
4566034614766817092096084003453338086291424712733383297294735902802743635053069201214827227640883460627313329281189725399039646024555294904500378264247855
|
[
[
2.92050511,
0,
0
],
[
2.15340906,
4.03764131,
0
],
[
-0.00001385,
-0.00006238,
4.73532338
]
] |
[
[
2.53694993,
2.01878937,
2.36766179
],
[
0,
0,
0
],
[
1.87991745,
0.78686463,
0.92284484
],
[
3.19398243,
3.2507142,
3.8124788
],
[
0.6570266,
1.23189966,
3.29050755
],
[
1.49636828,
2.80567924,
1.44481604
]
] |
[
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_1164"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8588688500829682275334129
|
8588688500829682275334129261819345997277297328003730320336982052352397230513456444730463614890490509616620285406660293500389811481512702354253409930094411
| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.608249
|
[
[
-17.8642069,
14.34728437,
70.53175856
],
[
49.1897455,
-26.03182115,
-31.45639816
],
[
19.63971473,
19.47150183,
-23.13397589
],
[
-41.95155192,
-17.45117153,
8.16053412
],
[
18.98714597,
20.41911277,
-56.35023126
],
[
-50.17102999,
-25.31417254,
30.05458538
],
[
-3.95411616,
-24.75086311,
-38.19391367
],
[
65.14922232,
11.15084286,
17.92394841
],
[
-12.35289631,
11.39339862,
43.17588171
],
[
-9.5856725,
13.94715727,
5.63883267
],
[
0.99664831,
-3.25125776,
22.53752489
],
[
10.48970359,
15.89757336,
0.10443431
],
[
-11.24577604,
-10.45144765,
11.81522136
],
[
5.69404076,
24.27563013,
-48.91047314
],
[
-20.09495877,
-2.95165387,
-31.38104058
],
[
-2.27496194,
6.14801865,
-14.94628916
],
[
11.92877176,
-4.42186982,
15.64988907
],
[
14.8773404,
9.84716739,
6.09461549
],
[
-27.22402381,
5.01788027,
-13.40494863
],
[
24.03236796,
-23.39155288,
-13.50545797
],
[
-20.95071496,
-2.45612474,
35.58502394
],
[
2.02037929,
-16.69654727,
-9.78517305
],
[
-5.33516394,
5.25291507,
13.79565162
]
] |
[] | null | null | null | null | null | null | 74.159985
| 38.152649
| null |
CO_6897959101495998951234922
|
6897959101495998951234922263706537206142131774871679294206749165480822666600730469621681217062291192875933339547013716752117767821676878026198892407544290
|
12294522874664118509978559050714137460035692433062265672992848008765716162403500810999569447985847876485469452544343114883247367579270114074163797672110138
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.87565798,
6.809471,
1.06168498
],
[
3.59358502,
2.91348103,
1.34402502
],
[
-0.01306301,
6.621978,
1.18908298
],
[
0.067803,
2.74851499,
1.13966999
],
[
5.60549523,
2.78377624,
3.75593983
],
[
5.70631424,
-0.99747075,
3.53557582
],
[
1.99497024,
2.8607592,
3.83273282
],
[
1.77872725,
-0.85919076,
3.52952082
],
[
3.94016802,
4.71753099,
0.796213
],
[
3.88777101,
1.01889799,
0.76519602
],
[
0.10452298,
4.73319802,
0.75481901
],
[
-0.10546598,
0.82564399,
0.70989599
],
[
5.85635023,
4.67721123,
3.95893879
],
[
5.82068823,
0.8411782,
4.1443798
],
[
2.03642524,
4.76549922,
4.08390183
],
[
1.63328225,
0.96907621,
4.10272979
],
[
3.79401721,
2.79519022,
3.23986279
],
[
3.77629125,
-1.0707128,
3.11966679
],
[
0.03188621,
-1.20213376,
3.19985482
],
[
5.69189199,
6.89199202,
1.643837
],
[
5.96627198,
2.82735298,
1.72536401
],
[
1.864014,
6.93317698,
1.61960502
],
[
1.82740198,
2.73703402,
1.705496
]
] |
[
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_5967"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8588093968373355736676593
|
8588093968373355736676593234116384475897437872292221400029618838623271979551554243912646483561506537029249736144531721335525046250095191416437097920348111
| 2025-04-16T15:43:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.999226
|
[
[
-20.2090689,
37.10403208,
6.57874061
],
[
10.01762605,
-53.20221812,
-1.46920858
],
[
23.82764119,
40.44447924,
20.71784209
],
[
-6.93287394,
-30.01221562,
19.74812272
],
[
-2.89318558,
-4.57619484,
-12.23484733
],
[
20.76095363,
4.75563679,
-11.10589128
],
[
2.36652989,
-13.42275413,
-1.01535641
],
[
-21.15913567,
7.13263327,
-12.53413639
],
[
14.51458759,
-7.70123205,
-15.90524126
],
[
11.65353621,
-0.16151019,
-12.55746199
],
[
1.43817971,
-0.10971658,
-11.35698951
],
[
-6.21156622,
-0.16235673,
5.65766675
],
[
-4.79824438,
23.1197944,
9.89265776
],
[
0.08642554,
34.57122756,
29.31836854
],
[
-0.45806368,
4.04852471,
11.60453394
],
[
10.64907279,
3.59551935,
-3.60580389
],
[
-24.56210208,
-11.85992777,
38.0050827
],
[
2.62701034,
11.86793172,
-14.45031239
],
[
29.49558541,
0.09959286,
-20.3667314
],
[
8.54824277,
-13.35349761,
-12.31952372
],
[
-21.39601051,
-9.44070167,
1.44352484
],
[
-21.10296212,
-10.38356204,
-14.51665838
],
[
12.34165311,
-16.81685616,
8.45837499
],
[
-18.60383087,
4.46337916,
-7.98675214
]
] |
[] | null | null | null | null | null | null | 54.157062
| 26.344649
| null |
CO_1627813981368429966744008
|
162781398136842996674400855194603509879805422127632863591000257607054736374172634015364870644935150299482878266432098708909862429607755073372022681723587
|
10035185106539536950096012350077014954330665967029393929988584014917598646006215153555483584246908393632612848215745639175211389391159582692484047491150355
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.47500498,
6.90732699,
2.35804198
],
[
4.43184799,
2.417555,
2.37009002
],
[
1.47071301,
6.92735598,
2.20572598
],
[
1.48583701,
2.40021201,
2.32944498
],
[
2.97721201,
4.651843,
0.01381798
],
[
2.94416198,
9.24037302,
0.00496601
],
[
5.91824899,
4.67731902,
0.00083801
],
[
0.02378302,
0.01428001,
0.03329599
],
[
4.39062598,
5.56011601,
0.87461998
],
[
4.42058101,
0.86415597,
0.93327298
],
[
1.45818501,
5.54200899,
0.90212799
],
[
1.51529202,
0.90924701,
0.87709901
],
[
4.48065601,
8.28467398,
3.70974901
],
[
4.43126298,
3.65238498,
3.76291502
],
[
1.47462199,
8.34567499,
3.67507202
],
[
1.44490398,
3.746305,
3.78801999
],
[
3.00820598,
5.975152,
3.04781902
],
[
2.96903897,
1.41913898,
3.23997201
],
[
5.84679799,
6.01947298,
3.28739
],
[
0.01400399,
1.52587599,
3.29706198
],
[
2.98465399,
7.86802802,
1.39081699
],
[
3.04199601,
3.37751698,
1.50724302
],
[
5.93011801,
7.86963503,
1.37114398
],
[
0.07546999,
3.27433101,
1.44671202
]
] |
[
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_7"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8590798552010693057413875
|
8590798552010693057413875988463358110159126130318109353319397732583476384788219352227986943115768936375092296548075500729037586296177644672020946080316579
| 2025-04-16T15:44:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,903.647781
|
[
[
-3.08496191,
2.75239142,
54.11502243
],
[
3.08496191,
-2.75239142,
-54.11502243
],
[
-3.06587611,
-2.75097834,
-54.12046552
],
[
3.06587611,
2.75097834,
54.12046552
],
[
-3.10058478,
2.75224448,
-54.11739417
],
[
3.10058478,
-2.75224448,
54.11739417
],
[
3.08128892,
2.75319606,
-54.1106218
],
[
-3.08128892,
-2.75319606,
54.1106218
],
[
86.92127868,
7.30272103,
-26.75950939
],
[
-86.92127868,
-7.30272103,
26.75950939
],
[
-86.92032029,
7.29932069,
-26.7833531
],
[
86.92032029,
-7.29932069,
26.7833531
],
[
-86.91494006,
-7.26756446,
-26.75021834
],
[
86.91494006,
7.26756446,
26.75021834
],
[
86.89463655,
-7.26500387,
-26.76954223
],
[
-86.89463655,
7.26500387,
26.76954223
],
[
-27.01752014,
7.20239346,
20.43309861
],
[
27.01752014,
-7.20239346,
-20.43309861
],
[
-27.01929024,
-7.20503814,
-20.43828292
],
[
27.01929024,
7.20503814,
20.43828292
],
[
-27.02852551,
7.22415904,
-20.44602783
],
[
27.02852551,
-7.22415904,
20.44602783
],
[
27.02867925,
7.22064713,
-20.45869119
],
[
-27.02867925,
-7.22064713,
20.45869119
]
] |
[] | null | null | null | null | null | null | 91.245658
| 60.050074
| null |
CO_8129844215197545428194316
|
8129844215197545428194316799555562326786604998695684162194893331102857620536076212127809886545103212238435267074826577439712634792971223753330023463738712
|
10048236822800740996369827255264343494525071465946161986608355657957612542683611715581282585389726129133527776579675812534813970403104246789119388099667167
|
[
[
8.14275246,
0,
0
],
[
0.00002564,
3.28723666,
0
],
[
0,
0,
12.6029506
]
] |
[
[
2.95137143,
1.94801336,
4.6756048
],
[
5.1914069,
1.33922319,
7.92734591
],
[
7.02260868,
1.33922431,
1.6258202
],
[
1.12016964,
1.94801241,
10.97713063
],
[
2.95135872,
0.30439509,
1.62587073
],
[
5.1914196,
2.98284158,
10.9770801
],
[
1.12015694,
0.30439391,
7.92729539
],
[
7.02262138,
2.98284276,
4.67565533
],
[
2.5772417,
1.15749189,
6.43118921
],
[
5.56553668,
2.12974466,
6.17176151
],
[
1.49420037,
1.15750513,
0.12975444
],
[
6.64857807,
2.12973142,
12.47319593
],
[
5.56552398,
0.48612633,
0.12971356
],
[
2.57725435,
2.80111022,
12.47323681
],
[
6.64856536,
0.48611309,
6.43123015
],
[
1.4942129,
2.80112352,
6.17172057
],
[
0.29586065,
1.99948367,
3.40437136
],
[
7.84691768,
1.28775288,
9.19857936
],
[
4.3672476,
1.28772232,
2.89714402
],
[
3.77553078,
1.99951428,
9.70580647
],
[
0.29584794,
0.35586534,
2.89710377
],
[
7.84693038,
2.93137121,
9.70584672
],
[
3.77551808,
0.3558959,
9.19861949
],
[
4.3672603,
2.93134065,
3.40433117
]
] |
[
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_4143"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8592445133062183207892753
|
8592445133062183207892753402682338876095590745116523836723498419163453489127148262432079510892337583887969277519614136853349617937958341906781189268547890
| 2025-04-16T18:26:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.696334
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.95909843,
2.99466038
],
[
0,
-1.95909843,
-2.99466038
],
[
0,
-1.97512703,
2.99710206
],
[
0,
1.97512703,
-2.99710206
]
] |
[] | null | null | null | null | null | null | 3.589394
| 2.389316
| null |
CO_1888455719616744317504163
|
1888455719616744317504163481248725135389385468345909772833214416958339712956564358226135687893350708810658976669175481956937881783568775042992171352120156
|
1794287940724213617624942061770024727655164197198679533245457772582628398301368401288504905081515664048600693084057238465825207782024548064856746912372194
|
[
[
3.48007102,
0,
0
],
[
0,
4.03029346,
0
],
[
0,
-0.00006359,
4.85066132
]
] |
[
[
1.74003556,
2.01511478,
2.42533066
],
[
0,
0,
0
],
[
1.74003556,
0.78543238,
0.94532243
],
[
1.74003556,
3.24479712,
3.90533883
],
[
0,
1.2296567,
3.37065417
],
[
0,
2.80057285,
1.48000715
]
] |
[
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_1736"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8597182892379217992522246
|
859718289237921799252224646944377601709163932612931951458749036810926051396090077692244617011466816041425962344429301743702306873279622900499464156517790
| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.984096
|
[
[
34.76099596,
5.84096374,
-6.03886181
],
[
-16.99787229,
-15.90690632,
-38.11472908
],
[
-30.75050352,
25.35453438,
3.18793415
],
[
22.6333536,
-7.17910269,
-35.86189653
],
[
21.80566677,
18.62584842,
17.30319193
],
[
-10.72556372,
-15.95564273,
8.959403
],
[
-24.7848651,
29.36668508,
13.06828501
],
[
3.83006435,
-33.96633886,
32.41875033
],
[
-11.45801668,
-49.01804166,
-27.72678709
],
[
-15.57546919,
-10.94871178,
-34.25308346
],
[
7.23122556,
-15.35046014,
3.30007826
],
[
12.83291468,
18.87003442,
5.80545016
],
[
-3.20138093,
13.69780791,
15.6541569
],
[
7.63020516,
16.78858407,
29.73982039
],
[
5.86955774,
5.95388446,
-3.27890045
],
[
-7.72185719,
-3.92522828,
4.82744709
],
[
-9.56226282,
3.07596474,
-19.03505678
],
[
0.22114693,
4.51277327,
-9.12841346
],
[
0.14079416,
-6.09036181,
24.35637502
],
[
-3.94408333,
5.83145554,
6.36305092
],
[
-19.41494351,
1.12009167,
3.21846614
],
[
15.76055015,
8.12666493,
1.52764177
],
[
14.74580219,
2.4250262,
6.05237172
],
[
6.67454836,
-1.24950957,
-2.34470826
]
] |
[] | null | null | null | null | null | null | 57.470247
| 26.890403
| null |
CO_6164688220330385494333040
|
616468822033038549433304066057592833864331603007893051690978923468637198739495592706417722389336740592350582305844006430322745755539659840151944169382927
|
2563515429965643432866610909396881706327028511285700861597809937682965578851677290496085521498793784127211298787140991864975684548767334742081945638692994
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.438694,
7.02328401,
2.270154
],
[
4.469966,
2.38682499,
2.36378202
],
[
1.49783102,
6.867744,
2.31608298
],
[
1.50002398,
2.28911802,
2.43957099
],
[
2.94764402,
4.656942,
4.61978201
],
[
2.94307801,
0.01305501,
0.03268903
],
[
0.02102199,
4.58418499,
4.62575499
],
[
5.90642997,
0.06011401,
4.57912098
],
[
4.51110302,
5.65247099,
0.88736198
],
[
4.52437399,
0.90736398,
1.07583899
],
[
1.462982,
5.60514201,
0.80883901
],
[
1.44044498,
0.80359,
0.97478799
],
[
4.458219,
8.417226,
3.70579002
],
[
4.40987401,
3.75965402,
3.65531001
],
[
1.490703,
8.38667702,
3.753868
],
[
1.51180299,
3.76447901,
3.70762098
],
[
2.99271399,
6.05437899,
3.29112202
],
[
2.94312802,
1.46496297,
3.350627
],
[
0.061806,
5.99016899,
3.09912402
],
[
5.922008,
1.466856,
3.27248302
],
[
3.03658702,
7.85981101,
1.37995001
],
[
2.857822,
3.16765999,
1.39248501
],
[
5.90958302,
7.847994,
1.39861701
],
[
5.89359801,
3.25880702,
1.405935
]
] |
[
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_167"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8597206343853855338501713
|
8597206343853855338501713820262871891985503395673495727316973542472156757095282126746683523628556550889183669244583892214668778998559212862098454477631759
| 2025-04-16T20:28:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,036.130676
|
[
[
-12.78662676,
-12.17940141,
-3.04868614
],
[
-11.88853591,
35.1779563,
-28.08348809
],
[
3.58834098,
-6.67009875,
-9.73205697
],
[
1.73917574,
-23.71907212,
-15.14615325
],
[
26.11808587,
20.9764406,
-20.69415268
],
[
60.4003511,
20.96706546,
-16.83380831
],
[
14.0560341,
-9.3671912,
-37.90465038
],
[
13.11586004,
-17.59398042,
23.85007834
],
[
-16.20067528,
10.00007225,
4.7161215
],
[
-20.87988426,
-16.6240722,
36.31704288
],
[
-20.89892815,
-17.13461549,
10.17954223
],
[
15.65887236,
12.3320962,
54.05218154
],
[
5.32936383,
13.58358594,
23.68073916
],
[
-3.8551391,
-20.93555413,
-1.31046171
],
[
-1.07392973,
2.08878245,
26.49648958
],
[
4.08965608,
29.81386258,
39.24182387
],
[
8.97838403,
-7.27440676,
-30.74932798
],
[
-20.9389893,
-49.39791451,
-24.04890024
],
[
-5.0910759,
21.39525485,
3.70428435
],
[
15.67065435,
24.70395966,
-37.115884
],
[
6.8885172,
75.22235742,
-11.30658804
],
[
18.26560042,
14.42413205,
-10.48657619
],
[
-0.20738532,
-25.37513857,
-8.90387327
],
[
-16.37973245,
-24.41104433,
-8.11202847
],
[
1.87963411,
2.85958224,
-2.88451005
],
[
-10.62932222,
-53.77211842,
-3.5085338
],
[
-4.18524696,
-21.53054986,
-19.97525153
],
[
-4.71169993,
32.92955267,
1.7142199
],
[
-1.02217095,
7.26028814,
-4.85003826
],
[
7.96417513,
15.99133808,
24.96199816
],
[
23.32564745,
11.10180549,
6.78653165
],
[
-39.8029017,
19.0160548,
19.17361199
],
[
29.38803785,
-3.84822686,
2.52283481
],
[
25.25950324,
-25.35052559,
23.08896853
],
[
-24.46938663,
9.94027469,
-13.03082663
],
[
62.6804481,
-11.2613287,
-22.93638558
],
[
-43.19646494,
-14.60567988,
-2.69018701
],
[
3.99910257,
-14.16865414,
4.25223676
],
[
-18.01603419,
-11.49662229,
38.05679958
],
[
-60.90501727,
-3.08496191,
17.32221514
],
[
-8.19271022,
6.12414012,
33.11333211
],
[
-16.32087232,
22.80989209,
30.93193924
],
[
27.59783777,
-23.44737677,
10.24812009
],
[
-31.205027,
-24.44815984,
-28.39268399
],
[
-14.13582714,
19.19744154,
-22.57736889
],
[
31.00030731,
9.7807512,
-50.08867609
]
] |
[] | null | null | null | null | null | null | 76.37862
| 37.19168
| null |
CO_6761638377929604317008089
|
6761638377929604317008089167975921308349639788204174960736015070837080087775330668678461073552492836268467755941363813986629336633449881550150204072656709
|
9124252836026607740633359577071182036758960036037778687389264030620491502385942857289111977369985547730711910588557010747018275838558633091539091741527392
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.94157647,
4.91477842,
6.12979463
],
[
3.81453399,
6.79991798,
1.25535698
],
[
1.90190844,
0.84259846,
6.08766064
],
[
3.70872801,
2.922023,
1.30273702
],
[
-1.89382356,
4.55249447,
6.16611561
],
[
-0.17285099,
6.61339602,
1.21504103
],
[
-1.87818056,
0.72628445,
6.07142564
],
[
-0.18328499,
2.90636798,
1.07428602
],
[
3.93694047,
1.02832147,
8.39809164
],
[
5.70052298,
2.85129799,
3.63914401
],
[
3.94376743,
-2.79706854,
8.50840065
],
[
5.62009201,
-1.058613,
3.57143398
],
[
0.07222047,
0.99268546,
8.43298564
],
[
1.70673797,
2.76216401,
3.58697401
],
[
0.11325944,
-2.71382255,
8.5297656
],
[
1.84079101,
-1.01619601,
3.50335898
],
[
2.04330846,
-0.95677554,
5.7241246
],
[
4.06492399,
1.13160898,
0.860754
],
[
-1.72303954,
2.75561443,
5.69361764
],
[
0.01882601,
4.73431898,
0.93771902
],
[
-2.06587057,
-1.16596756,
5.68898263
],
[
-0.26493899,
0.90719301,
0.75084399
],
[
3.94405547,
2.89480345,
8.92685762
],
[
5.69180399,
4.778472,
4.06857802
],
[
3.83087848,
-0.89324352,
8.86268963
],
[
5.86887998,
0.995999,
4.14841398
],
[
0.03008547,
2.92811246,
9.06095663
],
[
1.96807502,
4.50571002,
4.17819401
],
[
0.02293544,
-0.80604654,
9.01918661
],
[
1.64085699,
0.87405799,
3.99057099
],
[
1.93702644,
1.05971544,
8.01810861
],
[
3.905124,
2.64791199,
3.14161701
],
[
1.91398247,
-2.78156253,
8.06293961
],
[
3.77508398,
-0.69150899,
3.19372901
],
[
-1.82637553,
0.91078744,
8.12939263
],
[
-0.183454,
3.04165601,
3.27025899
],
[
-1.76998254,
-2.70382354,
8.13950563
],
[
-0.06161798,
-0.945599,
3.16329597
],
[
3.85273847,
4.60202345,
6.41107361
],
[
5.70574098,
6.42143797,
1.55206698
],
[
3.85832843,
0.99607245,
6.3519316
],
[
5.670869,
2.93840601,
1.37807302
],
[
0.00694847,
4.94099244,
6.45338462
],
[
1.96649098,
6.858681,
1.68918802
],
[
0.06034346,
0.60039646,
6.54959962
],
[
1.74143602,
2.68269402,
1.78200502
]
] |
[
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_7597"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8602931456884381026750677
|
8602931456884381026750677860284871595138670089144897233692104053322560298853717686782709491507113735552270865756208851546551045445319939968910958406137969
| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.059407
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.69923283,
64.30809552
],
[
0,
3.69923283,
-64.30809552
],
[
0,
3.69842138,
64.30780164
],
[
0,
-3.69842138,
-64.30780164
]
] |
[] | null | null | null | null | null | null | 64.414404
| 42.942823
| null |
CO_9983557805444529120371458
|
9983557805444529120371458488554612426522112946445135508761933625371287493193790407620687672117169018000351888048925865905776835977667921991685428346061724
|
9078563946067674452183622963646381667587950986055966085611643106470223709534695822666600394943224606353005407999543702482715279922606538698557117923926430
|
[
[
4.47395332,
0,
0
],
[
0,
2.65897107,
0
],
[
0,
-0.00010614,
6.06205996
]
] |
[
[
2.23697666,
1.3294323,
3.03102971
],
[
0,
0,
0
],
[
2.23697666,
0.51817355,
1.18140611
],
[
2.23697666,
2.14069104,
4.88065331
],
[
0,
0.81121676,
4.21243715
],
[
0,
1.84764783,
1.84962226
]
] |
[
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_1835"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8603295301667258984348896
|
8603295301667258984348896882440682332999790175171990289904462440085879398035161910826880991109296726950431714883334292568797313078693276610135252836341630
| 2025-04-16T17:33:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.519811
|
[
[
28.64259282,
4.80408639,
-57.34398999
],
[
63.41897382,
-12.16089604,
-4.87228656
],
[
-32.6999049,
-57.6741958,
-29.04305598
],
[
-68.1330874,
85.09070969,
-0.49797081
],
[
-29.41801718,
38.08329449,
8.71008194
],
[
-4.00709945,
-25.38152617,
-26.15647488
],
[
34.581883,
28.25096628,
50.56732301
],
[
4.76497002,
-26.7560813,
63.40786368
],
[
-37.6069004,
0.82805772,
-3.58992224
],
[
-10.78264695,
52.80903155,
-11.04607276
],
[
21.68952069,
-15.51288708,
2.87314113
],
[
9.95773052,
-34.79252144,
-5.31183099
],
[
25.55728805,
30.25156017,
7.93656754
],
[
31.044965,
-49.40074096,
25.05141831
],
[
-20.98426251,
21.43497314,
-13.18571166
],
[
-19.47611933,
-11.99579667,
20.65039051
],
[
-14.36102503,
14.59094546,
-34.02710188
],
[
-3.76308842,
-7.20500331,
43.05136104
],
[
8.19139483,
-19.94600691,
-11.42493798
],
[
3.97876424,
0.06179869,
-4.38380272
],
[
10.06870617,
2.71806045,
26.47695561
],
[
37.19464872,
-14.84230275,
-3.80946016
],
[
-40.12361346,
-4.87524607,
-40.91830566
],
[
2.26433453,
1.6197134,
-3.1141717
]
] |
[] | null | null | null | null | null | null | 109.008231
| 45.847558
| null |
CO_9425435944908821502791956
|
9425435944908821502791956356633308158911116823261153950116869585578963369273776025891039309163832122762015740950965972749815693188237803778057975433504111
|
3501953667902569382858314816368460872271014788773343550725013068283293179013595889065996303433970930255246981946926111240296741423890291849325995472189173
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.835697,
6.56629898,
1.258378
],
[
3.74535798,
2.80351,
1.20759402
],
[
0.00308701,
6.81739501,
1.25891199
],
[
0.098218,
2.86676198,
1.24738799
],
[
5.68473423,
2.89482022,
3.63072983
],
[
5.68562923,
-0.81240477,
3.66439979
],
[
1.88690822,
2.70599523,
3.57099783
],
[
1.9246992,
-1.05824676,
3.55152782
],
[
3.93090398,
4.64318402,
0.780017
],
[
3.88663402,
0.74455202,
0.76113802
],
[
-0.03761598,
4.821348,
0.81309302
],
[
-0.139819,
1.10519103,
0.81182098
],
[
5.44884421,
4.80460123,
4.1284558
],
[
5.5514602,
1.07824723,
3.97947282
],
[
2.1149072,
4.61769123,
4.01757083
],
[
1.92083923,
0.86247324,
3.99620684
],
[
3.74296023,
2.66104824,
3.30083279
],
[
3.85821022,
-0.8510618,
3.1039388
],
[
-0.0334648,
3.06738223,
3.19904179
],
[
-0.02119276,
-0.92094479,
3.29402683
],
[
5.76308702,
6.661593,
1.60243301
],
[
5.540112,
2.93586898,
1.69498299
],
[
1.95741802,
6.67266598,
1.70754402
],
[
1.87637802,
2.69576697,
1.58847702
]
] |
[
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_5370"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8591603570622267700441009
|
8591603570622267700441009753366158677996666727174379070153276097423528287701899658635493170394289821193563933201016837590782234137156420209087939324651098
| 2025-04-16T18:43:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,913.396293
|
[
[
14.51254456,
-12.5794096,
54.88042103
],
[
-14.51254456,
12.5794096,
-54.88042103
],
[
14.51781976,
12.57433005,
-54.8980238
],
[
-14.51781976,
-12.57433005,
54.8980238
],
[
14.52515214,
-12.70234901,
-54.89040489
],
[
-14.52515214,
12.70234901,
54.89040489
],
[
-14.53216234,
-12.69757042,
-54.90921802
],
[
14.53216234,
12.69757042,
54.90921802
],
[
22.2502064,
37.66180753,
-48.870412
],
[
-22.2502064,
-37.66180753,
48.870412
],
[
-22.21719082,
37.66250714,
-48.87720559
],
[
22.21719082,
-37.66250714,
48.87720559
],
[
-22.24488222,
-37.67952242,
-48.89252043
],
[
22.24488222,
37.67952242,
48.89252043
],
[
22.21008947,
-37.65675628,
-48.86980355
],
[
-22.21008947,
37.65675628,
48.86980355
],
[
-58.76126455,
19.49457573,
9.0141983
],
[
58.76126455,
-19.49457573,
-9.0141983
],
[
-58.81297462,
-19.4921131,
-9.03667055
],
[
58.81297462,
19.4921131,
9.03667055
],
[
-58.7672535,
19.498046,
-9.03225577
],
[
58.7672535,
-19.498046,
9.03225577
],
[
58.81442988,
19.50262159,
-9.02344745
],
[
-58.81442988,
-19.50262159,
9.02344745
]
] |
[] | null | null | null | null | null | null | 65.612954
| 62.117663
| null |
CO_1070857086363737265584041
|
10708570863637372655840418917300610199647986369056911156686520029057280750924759766147897877320009983622983371049314681652031652966764641740610884082025940
|
1714463420078255066845881257198605165128244584513609551918914981298404784207762134244697164968610215565389515822713149807066952740221424813554382501135260
|
[
[
7.82832598,
0,
0
],
[
0.00002954,
4.9990235,
0
],
[
0,
0,
11.95603788
]
] |
[
[
2.83740893,
2.96241667,
4.4356048
],
[
4.99094608,
2.03660676,
7.52043321
],
[
6.75143723,
2.03660844,
1.54236644
],
[
1.07691784,
2.96241518,
10.41367163
],
[
2.83739441,
0.46290499,
1.5424144
],
[
4.9909606,
4.53611857,
10.41362374
],
[
1.07690326,
0.46290318,
7.52038525
],
[
6.75145175,
4.53612038,
4.43565269
],
[
2.47772486,
1.7602411,
6.10107464
],
[
5.35063022,
3.23878226,
5.85496337
],
[
1.43650443,
1.76026129,
0.12309412
],
[
6.3918507,
3.23876214,
11.83294351
],
[
5.3506157,
0.73927045,
0.12305531
],
[
2.47773937,
4.25975292,
11.83298231
],
[
6.39183613,
0.73925033,
6.10111338
],
[
1.43651882,
4.2597731,
5.85492457
],
[
0.28443905,
3.04068947,
3.22962411
],
[
7.54391603,
1.95833389,
8.72641384
],
[
4.19861105,
1.95828742,
2.74843286
],
[
3.62974396,
3.04073601,
9.20760489
],
[
0.28442447,
0.54117766,
2.7483947
],
[
7.54393054,
4.45784571,
9.20764305
],
[
3.62972944,
0.5412242,
8.72645193
],
[
4.19862557,
4.45779917,
3.22958595
]
] |
[
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_3911"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8595624502746308185140452
|
8595624502746308185140452833286010801571942676381246060748120092513670713143560276807984527172977645637412187983911380773348605674131400094222267329067222
| 2025-04-16T15:45:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.646852
|
[
[
8.99243272,
-1.12333772,
13.38011171
],
[
-16.02115632,
52.00037446,
-5.30046915
],
[
-9.2481207,
-13.55886793,
-6.63092633
],
[
15.12619288,
23.7955489,
-14.66581324
],
[
20.53698706,
-20.96682763,
20.62227924
],
[
28.6633649,
-16.214752,
-16.00882194
],
[
-37.14078378,
2.33896421,
6.7697825
],
[
-29.59519922,
-16.04871492,
-6.5060277
],
[
2.28538635,
3.48954597,
4.45669767
],
[
12.37409507,
-1.89000981,
-17.4164068
],
[
-1.66807919,
-4.1296892,
0.92503392
],
[
-3.19120142,
-22.113673,
-34.25758913
],
[
2.72949957,
7.4694226,
6.95418481
],
[
-2.38471335,
27.4743457,
14.63723339
],
[
-2.1913906,
-24.10980313,
-19.1492929
],
[
12.18636263,
-12.33182327,
-4.57792304
],
[
0.17429954,
9.84833585,
21.33205695
],
[
-42.56883813,
-23.16052005,
40.65096196
],
[
8.66666264,
15.37757792,
-21.74367216
],
[
31.15593385,
-1.68573094,
-1.62677992
],
[
1.34881562,
30.3888212,
-9.5924661
],
[
7.42838892,
-28.19100082,
7.91725753
],
[
3.01820313,
15.19554736,
17.47853421
],
[
-10.67714923,
-1.85373377,
2.35203357
]
] |
[] | null | null | null | null | null | null | 63.253588
| 27.960451
| null |
CO_7292107824550968124338404
|
7292107824550968124338404774608980223739420430111899704594332248133617165516954844304754239346870358643288469501051068011126426823909741934264916059872980
|
2218727635872433376983581121813147198657872762642833984734645722759444566128150837106850539443481062115759640719247952587788543740592131135066237274161457
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.45195101,
6.86637603,
2.16425499
],
[
4.44492999,
2.30980102,
2.28489598
],
[
1.49580702,
6.99677202,
2.35577398
],
[
1.43089698,
2.27403699,
2.40413602
],
[
2.92036599,
4.70348398,
4.60698401
],
[
2.97758402,
0.09097599,
0.05465898
],
[
0.05008001,
4.58974098,
4.57200503
],
[
0.01246498,
0.03005901,
0.03231998
],
[
4.44159802,
5.55074798,
0.848938
],
[
4.41493199,
0.843643,
1.06723298
],
[
1.504437,
5.61444097,
0.84625502
],
[
1.492571,
0.894753,
1.14947999
],
[
4.40543998,
8.45142101,
3.80683102
],
[
4.51941899,
3.68092901,
3.719928
],
[
1.49901098,
8.56721701,
3.79972697
],
[
1.46836601,
3.76663599,
3.74400498
],
[
2.936067,
5.95375303,
3.07817898
],
[
3.10037902,
1.50927802,
3.22857703
],
[
5.89045999,
6.069361,
3.28705101
],
[
5.837903,
1.45244402,
3.36003598
],
[
2.93517301,
7.79318701,
1.44145999
],
[
2.944613,
3.35133101,
1.40727302
],
[
0.00195399,
7.75957198,
1.32124399
],
[
0.12020298,
3.20842601,
1.421266
]
] |
[
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_39"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2021208227508361507449036
|
2021208227508361507449036362391969843021855493415426637565059165417531021686156480386318525692552827749984535090821286418285135581733280542968870133740293
| 2025-04-16T17:41:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.76047
|
[
[
13.89073881,
9.88078488,
-20.77528206
],
[
42.98057226,
4.01484436,
-34.80230937
],
[
-32.82800087,
6.34780574,
-5.28933098
],
[
-25.1314704,
19.63147295,
-6.76149881
],
[
-28.14386662,
-2.43344269,
6.0942378
],
[
-22.18847791,
-23.60575955,
31.5593002
],
[
30.04528725,
16.98378849,
-3.19218783
],
[
12.71997981,
-10.07219739,
12.18816783
],
[
-0.16395214,
0.29022168,
3.93778688
],
[
-5.06110365,
11.72104357,
-29.27129012
],
[
27.4708055,
-4.3294273,
-30.72155251
],
[
12.51805881,
-25.71524416,
-40.82125272
],
[
-27.85453312,
55.58686861,
45.60942943
],
[
-24.10476576,
-4.45662067,
16.07656033
],
[
-11.71349459,
-9.79978121,
7.75322158
],
[
9.00771273,
19.59665217,
-5.88008718
],
[
-41.67237018,
-39.25600563,
32.96412854
],
[
28.23907953,
-16.0984938,
9.39327358
],
[
-23.33455373,
2.00880057,
42.13713657
],
[
3.03863942,
-25.22147124,
33.50841504
],
[
20.55887862,
-20.28327217,
15.02144374
],
[
27.30035392,
32.51332676,
-40.90976319
],
[
14.42648284,
2.69610603,
-37.8185394
]
] |
[] | null | null | null | null | null | null | 77.110278
| 37.963669
| null |
CO_1295873218850105758791270
|
12958732188501057587912706401222410162831248553416339038376345179960756082427329822848186186380613582095772990848094077613579427534475238920173494898778330
|
5289921053325290114023661077354459435378675772982024727871912244941336849067735911083454620902323259217994164998268976267512469601748306201546509635691358
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.34332901,
7.01420799,
2.19038402
],
[
4.481374,
2.36430998,
2.30250498
],
[
1.35518801,
6.92545898,
2.33852597
],
[
1.52948598,
2.27526098,
2.41650199
],
[
3.00636899,
4.563366,
0.121997
],
[
2.962483,
0.16774802,
4.640046
],
[
5.90592599,
4.59709702,
0.01615202
],
[
5.89961602,
9.24176401,
4.491438
],
[
4.37781798,
5.568145,
0.88765499
],
[
4.57436902,
0.841345,
0.949531
],
[
1.41053302,
5.53801899,
1.09605499
],
[
1.57456299,
1.02804598,
0.98230898
],
[
4.66068,
8.19962599,
3.61375102
],
[
4.47029102,
3.82412702,
3.70051502
],
[
1.65628002,
8.50691398,
3.63749499
],
[
1.43011898,
3.60404098,
3.90914601
],
[
3.17240301,
1.59095399,
3.27544102
],
[
5.85409498,
6.06329002,
3.27779199
],
[
0.07955,
1.27892701,
3.05028102
],
[
2.98518401,
7.94713102,
1.24284998
],
[
2.93364802,
3.30966,
1.43481098
],
[
5.86635898,
7.77245898,
1.45026899
],
[
0.00338102,
3.35464499,
1.66263999
]
] |
[
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_1005"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2006053389308477214774666
|
2006053389308477214774666047097547761415289984056954751969358001934700200055090390095506959316378590915445969137742278034231369776387026913269505211758800
| 2025-04-16T19:06:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.320091
|
[
[
17.56775136,
8.89833902,
4.8605258
],
[
-28.21069533,
2.80889396,
-18.86090418
],
[
10.92629559,
24.7446083,
28.02515286
],
[
19.1738988,
15.98837857,
-1.66854777
],
[
23.77829607,
-0.05788052,
25.54733222
],
[
9.18964534,
21.10455045,
-26.7267526
],
[
-4.65157338,
0.50076243,
0.34163786
],
[
-25.13590613,
-18.30027398,
12.71955314
],
[
-6.99919924,
-3.99597517,
-2.75520399
],
[
19.88587356,
-6.92063045,
-13.74283622
],
[
28.79684791,
10.96555182,
-12.80983371
],
[
4.21717135,
6.07275903,
15.06170761
],
[
-11.87265426,
-5.94500593,
-22.48710219
],
[
34.04809084,
2.13726716,
-27.37453597
],
[
0.07383238,
21.39556261,
65.34695277
],
[
-67.24938104,
-16.2561212,
-60.83351473
],
[
-12.10533828,
14.26173313,
-10.36544171
],
[
-21.13849665,
-16.06637375,
1.08454326
],
[
10.1196467,
11.19818686,
-10.09372514
],
[
-7.53358596,
-23.09835074,
6.57159054
],
[
3.98585852,
-40.48650614,
57.06817374
],
[
14.92227075,
16.97289523,
-12.54214715
],
[
-11.78865625,
-25.92236362,
3.6333693
]
] |
[] | null | null | null | null | null | null | 92.127397
| 32.923541
| null |
CO_1008288240443958173294564
|
10082882404439581732945648070178777933442332000132887570350921891878817821778626808492454347329297625212217735415837208158738489258124852248880738432126905
|
5447772989627320296596474554332703417797408864369624195377251314097459507289290749559134920574924276845105497224277406643371067545746306108401438113182659
|
[
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.41817002,
6.99472998,
2.31332301
],
[
4.50915702,
2.32914901,
2.382817
],
[
1.27058601,
7.02492801,
2.08215198
],
[
1.52729101,
2.240682,
2.30229802
],
[
2.92589701,
4.62712699,
0.18534899
],
[
2.96891901,
9.14537797,
4.63439598
],
[
5.91586499,
4.62984299,
4.59099302
],
[
0.02316701,
0.11162401,
4.58642802
],
[
4.51602199,
5.61197601,
0.98868398
],
[
4.41842599,
0.96152798,
0.95005298
],
[
1.37744103,
5.56953399,
0.945764
],
[
1.49620401,
0.87026998,
0.87926197
],
[
4.520511,
8.29680098,
3.85093498
],
[
4.338275,
3.776713,
3.85228798
],
[
1.55190098,
8.41434998,
3.42633199
],
[
1.70709099,
3.71118102,
3.94714501
],
[
3.08832098,
1.35654202,
3.24619402
],
[
0.18463799,
6.09800701,
3.27734801
],
[
0.009528,
1.45862602,
3.30006998
],
[
3.00081702,
7.85745098,
1.41343302
],
[
2.97974698,
3.33596598,
1.422988
],
[
5.75227699,
7.880522,
1.39989799
],
[
0.14630899,
3.36474899,
1.535806
]
] |
[
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_734"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2004081901764978874200381
|
2004081901764978874200381656581868898369052752836096519574318410490019147461057697631782833280596704516199358794986757526484857894658111597567896136435373
| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.005492
|
[
[
-0.11940628,
-0.27312286,
292.79608835
],
[
0.11940628,
0.27312286,
-292.79608835
],
[
0.09920101,
0.11187145,
-126.62169114
],
[
-0.09920101,
-0.11187145,
126.62169114
],
[
-0.07009626,
-0.00485533,
-48.36918806
],
[
0.07009626,
0.00485533,
48.36918806
]
] |
[] | null | null | null | null | null | null | 292.79624
| 155.929086
| null |
CO_2818226952580159245992165
|
2818226952580159245992165853188715262646311279585150838427805874708288711280468249499257188524951929530593954555116111115313338889138322527653810449258557
|
2177675820467889999956674103942216807750979063190145866959076850925205900091169433547251300532167378903129602281656600692130995792016139560195515464686192
|
[
[
4.70069141,
0,
0
],
[
-0.00000763,
3.13379391,
0
],
[
-2.3503734,
-1.56694477,
5.20757612
]
] |
[
[
-0.00020203,
2.35045927,
1.30189376
],
[
2.35051245,
-0.78361047,
3.90568166
],
[
0.00004947,
0.78343997,
0.84827147
],
[
2.35026085,
0.78340879,
4.359304
],
[
-0.00002014,
-0.78344285,
3.45205942
],
[
2.35033041,
2.35029155,
1.7555161
]
] |
[
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_6944"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2013315588230849589760023
|
2013315588230849589760023608414513513868862564501604915633407358315486517290039472212668817469344692280690678834437078683206937887645443585505518503482592
| 2025-04-16T16:29:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.071934
|
[
[
3.01981921,
-14.69581352,
98.02246157
],
[
0.80862198,
18.07821764,
-81.72345986
],
[
-5.45143601,
-47.37090952,
-36.05668134
],
[
19.8633662,
7.00645434,
59.13367931
],
[
-15.0920298,
-14.4437218,
-72.29936747
],
[
-25.61348963,
16.81577179,
59.74242305
],
[
-10.05175429,
-23.49264998,
-83.48411436
],
[
4.22197063,
7.56313835,
96.82316436
],
[
-33.90012539,
-3.19995369,
-7.89506528
],
[
16.6370504,
6.15085898,
7.34613326
],
[
5.89011975,
-6.19148666,
-5.69078029
],
[
18.78494496,
12.63363101,
10.47594171
],
[
-12.574554,
-16.20454419,
11.89250986
],
[
-31.4400267,
31.43021782,
3.42215724
],
[
35.95026741,
-25.71935117,
14.99890863
],
[
-1.96889344,
-6.65995408,
-28.76725362
],
[
-14.84063768,
5.1168644,
12.45584025
],
[
6.26633349,
32.69262885,
-12.7667502
],
[
18.99521251,
-2.54771391,
6.40369956
],
[
30.31915869,
20.74470109,
-52.69743983
],
[
-15.24247176,
-3.37770254,
14.52787355
],
[
2.15831217,
-6.13289239,
27.27408977
],
[
3.26025521,
11.80422307,
-41.13796958
]
] |
[] | null | null | null | null | null | null | 99.163951
| 47.769272
| null |
CO_6756002386348571638232937
|
6756002386348571638232937247220587490757493665155208810653022535351213098037151990293150266249073233154910974758425693596798547631590548840246593759140300
|
964722864556399325201226489953915743911468871143132810708366286565829096746574383773467441857008677873518320206896236664933787480661659313849211271159630
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.86619099,
3.27370299,
3.28128901
],
[
3.35641403,
2.184833,
5.87463298
],
[
4.45987602,
2.13563598,
1.42323999
],
[
0.822385,
3.34126998,
7.86779598
],
[
1.85269702,
0.54117899,
1.34976701
],
[
3.30495799,
5.09724398,
7.86773602
],
[
0.73575201,
0.62073502,
5.83669198
],
[
4.41529199,
4.87157698,
3.37931301
],
[
1.78226898,
1.89630101,
4.79925501
],
[
3.38167599,
3.56761898,
4.51996102
],
[
0.694538,
2.25584801,
0.18374299
],
[
3.44382897,
0.88239603,
0.09370099
],
[
1.74123298,
4.79623198,
9.04979099
],
[
4.321932,
0.75747998,
4.81250899
],
[
0.816565,
4.73508899,
4.45443602
],
[
0.06569497,
3.299704,
2.679703
],
[
5.10889599,
2.11772301,
6.768669
],
[
2.726033,
1.83077998,
2.359565
],
[
2.52473202,
3.406955,
7.13754
],
[
0.04001099,
0.62065199,
2.29507698
],
[
5.06923198,
4.83569902,
7.12973998
],
[
2.48656998,
0.64061102,
6.66950098
],
[
2.64631499,
4.761323,
2.50509102
]
] |
[
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_2628"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2015529141650023031517519
|
2015529141650023031517519985245252224796598244560633636872314128111246263377547922108027559755263284175102756881426940159213991096944096803357957749676929
| 2025-04-16T16:33:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,022.184861
|
[
[
-70.16545847,
25.78783107,
-46.73495004
],
[
-282.68462737,
133.82552599,
-7.52045375
],
[
-25.18569888,
45.57250984,
95.28998861
],
[
-413.01416374,
96.41120656,
251.39535746
],
[
-426.87488839,
821.97631182,
638.93606327
],
[
-95.33814433,
-898.25705311,
-821.05449619
],
[
984.17945867,
109.44644796,
50.59258688
],
[
95.6941947,
-85.54539426,
47.22363688
],
[
-8.26541606,
44.36960957,
-21.44450202
],
[
-9.61665947,
-35.09988438,
3.2892269
],
[
-33.79380234,
49.59523897,
22.29205152
],
[
78.50204836,
-237.75149123,
168.01393534
],
[
-81.36059521,
6.90279665,
61.48391475
],
[
108.82632116,
22.92108462,
10.98692582
],
[
1.05156252,
-20.9323987,
38.12598616
],
[
-1.48509024,
-93.08196749,
-13.45513323
],
[
-10.35435253,
-27.90531963,
8.84401965
],
[
198.70469,
42.41433814,
15.54570674
],
[
104.76223671,
-8.06702818,
-15.53436585
],
[
-147.32034948,
47.23646106,
-294.21930969
],
[
-2.37535209,
48.58504565,
17.05864919
],
[
36.11407233,
-88.40387118,
-209.11485226
]
] |
[] | null | null | null | null | null | null | 1,220.690616
| 283.423647
| null |
CO_5480391275592660711268534
|
5480391275592660711268534508394710840859953396114586083506150413168078548652452247075312174722494201960596208645182194603298377202443147960525202826030169
|
7829744068561005756173592670810070213222605255573358238408372167427723101354048737030851751573197897552261584488202846806607312960592220589286320845495607
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
4.23002402,
6.459958,
1.44373302
],
[
4.78424024,
2.81721823,
2.62396582
],
[
0.16053301,
6.19216701,
0.378547
],
[
0.01023799,
2.783916,
0.00438497
],
[
-0.84129377,
2.42246021,
4.15278181
],
[
-1.04780175,
1.57517022,
2.95070182
],
[
0.72676722,
2.2903592,
4.15567583
],
[
0.74077724,
-0.69331777,
4.1097298
],
[
4.239249,
4.564993,
2.18842998
],
[
3.86550699,
0.71008602,
1.00760698
],
[
0.88739098,
4.29989298,
1.11657098
],
[
0.60351798,
1.28898598,
0.39072998
],
[
-1.22999076,
4.33151222,
3.4854258
],
[
3.96403021,
0.93591622,
3.68981681
],
[
0.93605121,
4.74061323,
4.64898481
],
[
3.26140099,
2.85530502,
0.19600799
],
[
2.6402322,
2.95344121,
3.43001882
],
[
0.03788099,
2.77500402,
2.41033803
],
[
5.76391201,
6.46420402,
0.69666201
],
[
6.01942699,
2.32010002,
1.56370703
],
[
0.838542,
6.53081902,
2.31346102
],
[
-1.1939458,
-0.44572176,
3.92729981
]
] |
[
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_5689"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8610693360074574411391930
|
8610693360074574411391930324602355769556461119395310773757295081400477578278993276572301660253616138553882863421716146739600141504457124541081594755428465
| 2025-04-16T19:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,916.010275
|
[
[
-1.16786262,
-0.78466644,
2103.71820712
],
[
1.16786262,
0.78466644,
-2103.71820712
],
[
1.11456449,
0.808293,
-1960.06532717
],
[
-1.11456449,
-0.808293,
1960.06532717
],
[
-0.03380634,
0.00032871,
-20.01818103
],
[
0.03380634,
-0.00032871,
20.01818103
]
] |
[] | null | null | null | null | null | null | 2,103.718678
| 1,361.267566
| null |
CO_1159385549826498544640394
|
11593855498264985446403946507281245786200802470240290270374567340425354929179696755015338045427604631720754071250720056764737729002267406537888647164329137
|
13251214070753302323763798128664675581509465619551123326943666104726070835628090006128840571313975562270027922844893187587070155877682450757819644617471271
|
[
[
5.62485642,
0,
0
],
[
-0.0000073,
2.13356593,
0
],
[
-2.81246193,
-1.06688424,
6.20781967
]
] |
[
[
-0.00024034,
1.60023483,
1.55195465
],
[
2.81262759,
-0.53355341,
4.65586454
],
[
0.00005972,
0.5333745,
1.01120301
],
[
2.81232737,
0.53330687,
5.19661622
],
[
-0.00002438,
-0.53343327,
4.11511285
],
[
2.81241136,
1.60011459,
2.09270639
]
] |
[
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_7129"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8610641402550477350929701
|
8610641402550477350929701609046901145478424316237856234394032134848567708991636188700307055074954213916887945026647370870976164281779908539101656821247276
| 2025-04-16T18:46:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.482077
|
[
[
30.98062667,
51.09870832,
22.77946486
],
[
-11.16596885,
16.70075905,
-25.44210742
],
[
-2.70111538,
-12.64241838,
19.48250721
],
[
20.99311982,
15.62391879,
-37.41580953
],
[
-39.11268571,
-2.92890896,
11.37483039
],
[
-7.27292347,
-0.35498695,
-52.80722635
],
[
-23.61806617,
-6.78314546,
-28.19759822
],
[
-10.3719202,
22.44676131,
48.55378602
],
[
-2.10958257,
12.44453419,
-3.26679655
],
[
-4.45812491,
13.24611087,
-28.12091164
],
[
-24.72676063,
14.55068159,
-21.44471889
],
[
29.23704323,
12.03119106,
-20.12083136
],
[
12.47589885,
-16.17910563,
32.58682336
],
[
25.78082795,
-32.3009253,
-47.90072065
],
[
4.44821099,
3.14482968,
29.48728077
],
[
-20.71882878,
-61.5033366,
-49.48600512
],
[
1.83435382,
-2.46129517,
33.54709058
],
[
42.48569374,
16.08827919,
-4.70035876
],
[
-7.10841894,
0.8397695,
31.84505839
],
[
-14.10040472,
9.22421414,
15.65659178
],
[
-4.83622766,
-13.64094183,
37.72434773
],
[
4.06524583,
-38.64469422,
35.86529686
]
] |
[] | null | null | null | null | null | null | 81.613694
| 41.399617
| null |
CO_1097904336575628366265499
|
10979043365756283662654996615154442350329695249289320637273789350991589346105202363284354987184885660771137192401292724073200561797191343236556284961178033
|
12106754336207896500096314029454902736136428090012624231439517368989734957147829627718139949941521860689627125013972549638253066639788908914541593385011165
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.68619902,
3.44137401,
3.41797401
],
[
3.81979301,
2.20592701,
6.10270801
],
[
4.35724299,
2.44094199,
1.32374499
],
[
1.33038002,
2.72254398,
7.87661397
],
[
1.72481102,
0.81566498,
1.43076997
],
[
3.171234,
5.37795801,
8.00608502
],
[
0.631827,
5.31075298,
6.32227503
],
[
4.328726,
5.17143198,
3.403917
],
[
3.136778,
3.17934999,
4.574074
],
[
0.67420399,
2.00585198,
0.21458302
],
[
0.39023499,
3.17540403,
6.36171598
],
[
3.232358,
0.73653202,
0.32648098
],
[
1.24795802,
4.76592298,
8.02746198
],
[
4.00633899,
0.64508501,
5.09843299
],
[
0.83210498,
4.83199399,
4.40858303
],
[
0.075375,
3.96583402,
2.31443301
],
[
4.65623798,
0.95149499,
7.326347
],
[
2.43301602,
2.361773,
2.04280897
],
[
3.22324498,
3.40256998,
7.58635501
],
[
5.13567198,
1.074303,
2.40081199
],
[
2.09441,
1.23840198,
6.64430902
],
[
2.603704,
5.051911,
2.43617002
]
] |
[
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_2050"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8610166361568045666848518
|
8610166361568045666848518984271170894429886813426643179979576844165244338386169021187491533204776689717249204536791698410289318599375932819212138135592329
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.745921
|
[
[
-0.12513646,
-0.2380501,
240.14801432
],
[
0.12513646,
0.2380501,
-240.14801432
],
[
0.06764043,
0.0641073,
-94.96698211
],
[
-0.06764043,
-0.0641073,
94.96698211
],
[
-0.06600339,
-0.00323244,
-57.21364146
],
[
0.06600339,
0.00323244,
57.21364146
]
] |
[] | null | null | null | null | null | null | 240.148165
| 130.776291
| null |
CO_1324894924580893859909191
|
13248949245808938599091919735479134055996690185636901071649512947953757994485167975511051209271330531590988148809687954261766161781746211557108351950129634
|
13253753075632022122535537772324034030537594951598464660189178799225240603497128689512438174364954548944482225870729017319370222476603428210421498090549690
|
[
[
4.83760475,
0,
0
],
[
-0.00000785,
3.22506946,
0
],
[
-2.41883088,
-1.61258394,
5.3592531
]
] |
[
[
-0.00020791,
2.41891925,
1.33981299
],
[
2.41897398,
-0.80643407,
4.01943937
],
[
0.00005091,
0.8062586,
0.87297841
],
[
2.41871505,
0.80622652,
4.48627402
],
[
-0.00002073,
-0.80626158,
3.55260484
],
[
2.41878663,
2.41874665,
1.80664764
]
] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6928"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8611027063842250812199979
|
8611027063842250812199979962488132223077190849499638911475944484647513017297941405719088397906227030560766608933594796197495446006826880161894492935860641
| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.429603
|
[
[
-20.2026813,
-18.48049962,
81.14727699
],
[
-21.62592387,
0.88519673,
-58.17565784
],
[
19.0645044,
-20.81706406,
-43.21097542
],
[
-20.48327613,
21.4517993,
39.5433029
],
[
-45.16888444,
-8.75916802,
-45.53107751
],
[
13.56402422,
-2.2945936,
20.89531121
],
[
33.48708322,
11.48599489,
-93.77785053
],
[
48.4692495,
-0.1076526,
65.66637716
],
[
-31.48294233,
-26.55791738,
31.9148956
],
[
-1.87689855,
8.06812643,
-12.21831478
],
[
4.5339791,
-3.97995365,
-17.26779753
],
[
27.01756912,
19.42128213,
-32.71325399
],
[
-7.4689328,
6.03253026,
48.60921099
],
[
-43.75336582,
27.99209511,
-12.77785353
],
[
1.14621596,
5.2698811,
0.25013985
],
[
-5.03802268,
15.86664953,
-12.67868055
],
[
9.96560849,
-33.41318798,
9.74921892
],
[
-7.58174168,
56.18823807,
-2.16225102
],
[
29.41511373,
1.66740761,
12.66751436
],
[
20.76836275,
-3.76825178,
-34.8666126
],
[
-45.16494559,
-32.50575683,
60.60260789
],
[
18.89315022,
3.15319038,
25.78881776
],
[
23.5227621,
-26.79834603,
-31.45436221
]
] |
[] | null | null | null | null | null | null | 100.237708
| 48.228848
| null |
CO_1080392618802788176609159
|
10803926188027881766091595970013069418442271801014566056152270352253167403661629599848075798388671223005577421859487807770082032064843747070701697399925492
|
434145760501452256525641873496001145678999494986584068965395273996121659522269489768367105284810332401193518516652382062940711197227886884809381778095483
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.990098,
3.201163,
3.38658798
],
[
3.32702701,
2.32406398,
5.91544498
],
[
4.36101899,
2.12870598,
1.57972898
],
[
0.75246999,
3.40459498,
7.75533798
],
[
2.03790302,
0.20801,
1.44989301
],
[
3.12211201,
5.217921,
7.84806301
],
[
0.65917599,
0.55268198,
5.87810698
],
[
4.55130202,
4.84465201,
3.437215
],
[
1.917235,
1.91140802,
4.664155
],
[
3.71890399,
3.50223099,
4.48865199
],
[
4.80285601,
2.92910101,
9.22464698
],
[
3.38362099,
0.65208899,
0.29284801
],
[
1.772852,
4.52664199,
8.93268502
],
[
4.38831702,
0.64552602,
4.775046
],
[
1.08775998,
4.646099,
4.45287299
],
[
0.34733602,
3.26234398,
2.49771699
],
[
5.09781898,
2.401709,
6.45432697
],
[
2.79004599,
1.538143,
2.45758101
],
[
2.374096,
3.741702,
6.74268
],
[
0.19262697,
0.64273398,
2.18845998
],
[
5.03860802,
4.996859,
7.07317299
],
[
2.20272502,
1.05892998,
6.98599898
],
[
2.94799598,
4.50055303,
2.38371401
]
] |
[
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_2779"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8625907223408254137914266
|
8625907223408254137914266048230366976336964791817627040176179063690854412616037305463640645783318709449770607572187419987165993589440170808964099867707837
| 2025-04-16T15:42:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.100695
|
[
[
-18.58314287,
-4.53907933,
72.60260245
],
[
-25.26237186,
40.15695095,
-83.80269928
],
[
9.43235512,
1.88722527,
-33.21661891
],
[
98.11063626,
104.28638141,
49.1578075
],
[
41.6239067,
-17.98434789,
-62.64825104
],
[
-31.11504031,
-28.39590936,
95.10561432
],
[
-19.50058564,
-101.20959108,
-141.09057857
],
[
24.27306247,
-18.54769923,
71.65974888
],
[
16.3884567,
11.1983689,
-45.78461062
],
[
-9.28972093,
-36.16743332,
44.34637485
],
[
6.66575391,
-2.24198827,
44.01195018
],
[
-17.72976523,
11.00587175,
-17.69361518
],
[
-20.11796981,
-22.64892749,
3.48110118
],
[
-1.91828897,
-2.32684671,
-14.33968641
],
[
-2.00700952,
25.78691459,
7.73546506
],
[
-4.03900263,
-35.90724675,
-23.43087932
],
[
-120.86131827,
-26.79083922,
-11.34323497
],
[
-0.87360386,
-2.95206667,
8.02289539
],
[
-25.01252589,
5.15726814,
10.26646465
],
[
-6.036357,
7.72489344,
40.97251319
],
[
11.3357698,
42.40410258,
-22.42895581
],
[
78.31453252,
-3.71540836,
52.22304687
],
[
16.20222143,
53.81942052,
-43.80644
]
] |
[] | null | null | null | null | null | null | 174.728949
| 65.376513
| null |
CO_3659265145882594358253819
|
365926514588259435825381920738230207930069803713967251207559937924829124687635528378144763051202694637699443971364083490745517911057312459715262708524684
|
2148767475973006505047885526266504990010030741839812799280395870293082172687247745064103539464553089624745298692573408232434447913959127829274624206830411
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.77443599,
3.26387997,
3.43926598
],
[
3.34142698,
2.30332299,
5.82661999
],
[
4.34072901,
1.97754401,
1.540917
],
[
0.89390198,
3.08016302,
7.78543901
],
[
2.00121898,
0.25945598,
1.36047698
],
[
3.38779498,
5.32980002,
7.713703
],
[
0.64459499,
0.61707603,
6.08285799
],
[
4.43725602,
5.02475998,
3.27790598
],
[
1.54237499,
2.13717202,
5.05094901
],
[
3.51198298,
3.68125901,
4.43658698
],
[
0.259314,
2.64018003,
0.023039
],
[
3.63031199,
0.90197902,
0.14074898
],
[
1.97574698,
4.91350602,
8.94509899
],
[
4.195107,
0.84895202,
4.90099902
],
[
0.898383,
4.756212,
4.41069201
],
[
0.10096601,
3.39861797,
2.558532
],
[
5.05877401,
1.96662698,
6.93693298
],
[
2.52971401,
1.90489797,
2.23170297
],
[
2.84313802,
3.501231,
7.19369898
],
[
0.21570699,
0.404642,
1.71518602
],
[
5.08879302,
4.60009598,
7.27512698
],
[
2.202186,
0.97384902,
6.85082398
],
[
2.77370901,
4.40400898,
2.349198
]
] |
[
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_2835"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_8624178305323127164857927
|
8624178305323127164857927215254510596299553015761678930370830833615216716929911445574543342954546993493115609333767526537376030143090141722273195812748632
| 2025-04-16T20:20:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.21039
|
[
[
2.25741495,
-22.94713897,
6.3706067
],
[
16.66026416,
18.47192912,
38.77315374
],
[
-2.34590475,
7.68536427,
-21.15968833
],
[
-10.80855437,
-10.42335734,
35.46093703
],
[
-27.05106769,
40.44834816,
1.8927734
],
[
-14.19151116,
-35.26716665,
11.18526472
],
[
32.74482137,
5.47086467,
-14.12724276
],
[
20.07510317,
2.67084216,
-4.83730496
],
[
-25.63815865,
9.37858814,
29.1032873
],
[
-18.2317451,
9.98203573,
10.39737291
],
[
16.16584742,
16.14909827,
-0.66761775
],
[
14.97505105,
18.30102964,
-6.24318966
],
[
13.10481983,
-24.21195658,
-6.99994075
],
[
9.71616117,
-23.7570203,
-30.62084752
],
[
-21.34568578,
-0.2470685,
-16.06337234
],
[
-19.19726657,
-4.65390321,
-12.41125276
],
[
6.56048721,
-1.48620944,
-23.01627685
],
[
6.76477315,
16.64059767,
-28.98187309
],
[
-17.35455913,
-7.72042995,
-11.84252799
],
[
-4.34418975,
-6.30139209,
31.44144714
],
[
-1.85723887,
-5.70693487,
17.43393937
],
[
21.12403516,
-4.67156885,
16.94189465
],
[
2.21710917,
2.19546252,
-22.02955634
]
] |
[] | null | null | null | null | null | null | 48.697143
| 29.835252
| null |
CO_1058843524269009796485172
|
10588435242690097964851725452346762276566775753991152842506011699184950147774179908556648243696771639124056607824641222836928054624617101703114084439220678
|
5761193083226234204847179621189273202659695996562282213062673947740599061242939005837170848529951877978234515900945403289087856353090439243658891767786226
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.805893,
6.67401798,
1.24903299
],
[
3.702612,
2.76679002,
1.20691302
],
[
-0.00304399,
6.68545001,
1.17484398
],
[
-0.01602402,
2.90786301,
1.073875
],
[
5.65883625,
2.87740225,
3.58115481
],
[
5.74923422,
-0.85682978,
3.59484283
],
[
1.91761521,
2.77667823,
3.76016283
],
[
1.88560422,
-1.0334828,
3.64913181
],
[
3.921973,
4.66464899,
0.79208002
],
[
3.937264,
0.90202803,
0.79930398
],
[
-0.10446398,
4.77250399,
0.78372098
],
[
-0.145493,
0.95111398,
0.73818099
],
[
5.77665322,
4.81105624,
4.04280883
],
[
5.79336422,
1.04644722,
4.04528983
],
[
1.93860122,
4.70326824,
4.14281079
],
[
1.98490021,
0.89037221,
4.12546484
],
[
3.78174521,
2.80546722,
3.27247683
],
[
3.79629621,
-1.07575575,
3.28848783
],
[
0.04682425,
-0.84693575,
3.28923783
],
[
5.71476499,
6.710658,
1.565406
],
[
5.76700002,
2.89492299,
1.633305
],
[
1.86369602,
6.68130703,
1.57785601
],
[
1.77942798,
2.798643,
1.76734602
]
] |
[
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_6051"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2015644396209271305213889
|
2015644396209271305213889297088769378697596677458071534606946858571724388505182418816562480728856050196643096162243022447527019381718899398505576704619468
| 2025-04-16T22:03:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.43406
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
15.55664218,
-11.91794843,
-16.82041731
],
[
-15.55664218,
11.91794843,
16.82041731
],
[
-15.55408131,
11.93144446,
-16.81179783
],
[
15.55408131,
-11.93144446,
16.81179783
]
] |
[] | null | null | null | null | null | null | 25.825821
| 17.216906
| null |
CO_1682023676212065435208351
|
1682023676212065435208351288524643031183498161269477427865606440155078676709212270059409742851590632681762195471743772197686569244816459549211093564515062
|
4196109608844838238068473535011324486630145251890698103237118260422427218555518391104691611841770529998796484641716360077319764573170128796332399593164742
|
[
[
3.2499547,
0,
0
],
[
1.00835472,
4.99135637,
0
],
[
-0.00000672,
-0.00006667,
5.11810114
]
] |
[
[
2.1291513,
2.49564485,
2.55905068
],
[
0,
0,
0
],
[
1.82148947,
0.9727289,
0.99744259
],
[
2.43681312,
4.01856081,
4.12065877
],
[
0.30765907,
1.52288895,
3.55649419
],
[
0.70068892,
3.46840063,
1.56160717
]
] |
[
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_1308"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2008467680779556343160308
|
2008467680779556343160308246470568771649920966629984250399632872657943238998614482974615729756628805328257293231422311908110665196877330416280945617582755
| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,037.548944
|
[
[
12.55083656,
50.10317268,
11.65142324
],
[
47.25294436,
24.56741211,
-18.82965844
],
[
0.98341133,
-44.30646065,
-44.08795131
],
[
-4.66864444,
-31.90904678,
14.23334921
],
[
-19.20718757,
-15.81622683,
15.71487094
],
[
-22.36354699,
-20.9797359,
44.18554304
],
[
-2.73213717,
8.89835317,
-29.44752086
],
[
-9.6166943,
8.49767313,
3.27869038
],
[
-1.53887789,
-25.54016093,
-13.14979944
],
[
-5.15838762,
11.4213488,
19.46724108
],
[
6.45356224,
10.16988736,
-31.03576483
],
[
16.39365516,
12.44831222,
-31.00849303
],
[
10.66267386,
19.98314338,
20.26700575
],
[
-0.78966898,
-42.65568355,
60.07123673
],
[
-8.11405735,
-20.35553718,
17.08403904
],
[
-16.1383729,
12.06601864,
41.56764226
],
[
-7.61558993,
8.65725947,
-64.03311167
],
[
-9.15672065,
19.67368189,
-33.85446033
],
[
9.00280135,
30.78524021,
-16.28025144
],
[
6.70144219,
19.61897748,
-4.44363539
],
[
15.48406914,
-5.3097602,
-11.83215936
],
[
0.24478057,
-19.97479683,
-10.95275567
],
[
-3.95648083,
-21.37512659,
5.82777547
],
[
18.5811559,
-3.37582741,
16.25736666
],
[
-4.76382959,
17.23197647,
-3.16976456
],
[
-0.5214156,
-17.90973889,
6.89214121
],
[
0.67417352,
-36.28098371,
-24.53909104
],
[
3.71188231,
13.80085688,
4.1817209
],
[
1.50446284,
1.60239771,
-20.85674724
],
[
5.20291932,
-8.25575411,
-2.99626259
],
[
30.1401924,
21.03064106,
53.23227445
],
[
-7.79448601,
12.64234845,
14.47934694
],
[
0.10731681,
-3.00283223,
8.29659867
],
[
44.76561605,
-7.85294042,
3.2563931
],
[
-15.2160046,
-2.449877,
56.30649004
],
[
-26.06491373,
15.8496903,
12.88897613
],
[
9.62913371,
17.63020748,
-8.47533394
],
[
6.98974709,
0.93282781,
-15.99317812
],
[
-10.11444144,
-10.94247112,
11.61496543
],
[
25.03333988,
-14.376403,
26.88099381
],
[
-11.76405715,
1.34348436,
12.93731389
],
[
39.22813219,
5.74187457,
-43.57408497
],
[
-9.36934607,
-0.67709085,
-12.41544359
],
[
-80.60422888,
-2.64695683,
11.71790229
],
[
-30.35871589,
-5.22099068,
-0.70444646
],
[
-3.67042195,
16.51762996,
-50.61136491
]
] |
[] | null | null | null | null | null | null | 81.494523
| 34.820213
| null |
CO_1057245207132650822228124
|
10572452071326508222281247220392892050964964762540575968756573528207916424816819313953262796872305610439454415205766819363579886956884334710597439101899821
|
3401510489358662500915047093665361675187664244652366578204999971511873143010014895765255087163951821657543868749025588061815140428352842979612999552909928
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] |
[
[
1.92588747,
4.62969043,
6.1350546
],
[
3.68161101,
6.78040002,
1.30424401
],
[
2.03215346,
0.90725746,
6.08228764
],
[
3.82678301,
2.900824,
1.21361003
],
[
-1.85651054,
4.71791147,
6.02858763
],
[
0.00885202,
6.72049001,
1.12090198
],
[
-1.79506253,
0.94913147,
6.02477962
],
[
-0.01798001,
2.92212402,
1.18663098
],
[
3.84012447,
1.02368043,
8.46148861
],
[
5.65923398,
2.68289701,
3.59818802
],
[
3.83527546,
-2.79128453,
8.54317061
],
[
5.58299202,
-1.08281101,
3.667524
],
[
0.04942346,
1.03156845,
8.32066163
],
[
1.886108,
2.85461799,
3.41811202
],
[
0.01142346,
-2.77356857,
8.56492763
],
[
1.79747198,
-1.03044802,
3.78495901
],
[
1.95887045,
-1.04509655,
5.9476596
],
[
3.81700398,
1.01620802,
0.97126701
],
[
-1.88630454,
2.77507847,
5.60740863
],
[
-0.12483699,
4.755988,
0.71149702
],
[
-1.94948058,
-0.98702257,
5.69647165
],
[
-0.04018101,
1.01972303,
0.85730498
],
[
3.84769843,
2.90800647,
8.90936164
],
[
5.44722599,
4.70454398,
4.04377802
],
[
3.96028745,
-0.94360352,
8.88137065
],
[
5.68246899,
0.89484101,
3.96317797
],
[
0.06950643,
2.88163244,
9.08434061
],
[
1.76464103,
4.55533203,
4.14830899
],
[
-0.00225853,
-0.79807057,
9.00593564
],
[
1.79229599,
1.011056,
4.13668498
],
[
1.93077945,
0.77797745,
7.95450765
],
[
3.77471398,
2.62864798,
3.19544201
],
[
1.93589247,
-2.86411657,
8.12853362
],
[
3.573482,
-0.940216,
3.313621
],
[
-1.80568957,
0.96950347,
7.8558616
],
[
0.00481398,
2.61849498,
3.06261101
],
[
-1.86481253,
-2.97095555,
8.1589366
],
[
-0.08516399,
-1.05738499,
3.278922
],
[
3.85963746,
4.66030645,
6.47760262
],
[
5.57572399,
6.63985901,
1.60393799
],
[
3.87827143,
1.12209745,
6.3943986
],
[
5.57382302,
3.15656399,
1.74688898
],
[
0.03708347,
4.61513445,
6.58567263
],
[
1.93272598,
6.46559702,
1.52229499
],
[
0.17050043,
1.28010543,
6.39366363
],
[
1.91259401,
3.06530399,
1.61238599
]
] |
[
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_7686"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2008257249596002536001294
|
2008257249596002536001294624481792105041146551681692488144320141849426373102745208194898770305506477476036703687039137630316340013918493255078533896335606
| 2025-04-16T20:33:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -18,964.888299
|
[
[
-422.38687531,
404.56356196,
80.46112583
],
[
-230.25267706,
111.26661349,
114.15572717
],
[
-82.6539298,
493.66206363,
181.83700569
],
[
136.36413062,
-171.72853906,
483.45380169
],
[
-1098.06112555,
1547.6809451,
2087.97911451
],
[
-1429.57231894,
-1012.91827912,
-1138.19929846
],
[
2513.21229998,
-318.97164901,
-1396.78978748
],
[
381.75423668,
-497.97197139,
141.28771418
],
[
-45.05834253,
58.15065982,
-14.24563461
],
[
-18.85495033,
-91.44609271,
-28.11495751
],
[
-18.46084701,
-3.40077644,
-76.62815122
],
[
26.9084335,
40.16366753,
-18.08917377
],
[
3.5805471,
163.69615696,
123.97043872
],
[
118.94123117,
34.99815761,
-370.51377775
],
[
206.30312478,
10.80936581,
68.82945316
],
[
178.60942319,
-67.09738558,
-44.6548921
],
[
-91.00760462,
-76.23033273,
29.75973913
],
[
35.60045062,
-13.46217145,
-109.09827556
],
[
54.71280297,
-45.98101859,
-21.7715875
],
[
87.88902522,
-166.53367975,
-281.82216168
],
[
-80.00670712,
-27.07110507,
4.59921295
],
[
-227.5603213,
-372.17819782,
183.59438584
]
] |
[] | null | null | null | null | null | null | 2,892.922517
| 586.49624
| null |
CO_2432217750723667309969814
|
2432217750723667309969814916581012299054212849111444396737557150867826201853649207131159051741922755379356717772828152123709974646975750121111272373169145
|
11795832625842367763679222617034011102668616568557060466910869160694112999593977341646327961910236236741603579849468487255838505460633822970202432235289654
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
5.99555602,
4.85163001,
0.04909701
],
[
5.12270524,
3.04844022,
2.51487784
],
[
-0.35012277,
4.07194724,
4.68845683
],
[
0.21558401,
3.545489,
1.50062301
],
[
-1.62667975,
2.37019623,
4.74712682
],
[
5.25927223,
1.51780624,
3.96333784
],
[
-0.50067777,
2.25991722,
4.07859883
],
[
-0.8436928,
0.18695324,
4.0750198
],
[
4.38571701,
4.65072702,
1.37860098
],
[
5.38764,
6.51301199,
1.14650998
],
[
0.98519199,
5.45405201,
1.860977
],
[
-0.91535578,
-1.75817675,
4.62067383
],
[
6.41415798,
4.51490299,
2.055107
],
[
5.90697921,
0.58074425,
2.72168279
],
[
1.09643325,
3.49018024,
4.59363679
],
[
1.793446,
3.46192202,
0.945833
],
[
3.62907223,
2.46853022,
2.43203583
],
[
0.77361523,
2.77893025,
2.92872382
],
[
4.31625424,
4.4918552,
3.9663388
],
[
6.03976999,
3.48303799,
1.28028699
],
[
1.00292324,
0.60160622,
3.82636883
],
[
4.82287722,
0.09034622,
4.20659983
]
] |
[
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_5711"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2015643428733122932369117
|
2015643428733122932369117735375961122738232969678217538448881570111930279774845709036287813537003313361964514448853872832149308720709568250492751059175946
| 2025-04-16T16:50:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.793389
|
[
[
32.15622004,
-17.64979723,
-5.02993491
],
[
-16.54893857,
17.31085302,
1.65515705
],
[
-27.09213621,
-11.7412981,
-0.50080433
],
[
7.83259501,
15.37237266,
-11.44429697
],
[
-13.69202195,
-2.79268332,
10.75357023
],
[
5.83963419,
1.51858147,
-14.31650748
],
[
17.26619533,
7.51259701,
8.22972778
],
[
-10.11996154,
-2.31279094,
30.88227928
],
[
-14.55969999,
15.4145465,
-27.10653457
],
[
-13.35749932,
-12.06010697,
-8.05893334
],
[
14.3410995,
5.88846856,
7.41085635
],
[
6.61383431,
5.64965599,
24.01445035
],
[
14.23131325,
4.19963144,
-9.24771498
],
[
4.01911219,
-1.56791979,
-14.10744321
],
[
-22.6181925,
-37.78395645,
20.52360314
],
[
-7.12576974,
1.72393791,
10.31026165
],
[
-7.34612618,
14.31648652,
-4.56989133
],
[
18.73366184,
10.71527211,
-6.38548099
],
[
-10.18325713,
0.84953648,
5.37826133
],
[
-4.40672995,
-5.15219594,
11.17992639
],
[
-2.52343645,
-11.10286184,
-12.81775359
],
[
54.51929138,
-3.26802814,
-3.10589508
],
[
0.84914463,
1.36040848,
-20.34707852
],
[
-26.82831855,
3.5992903,
6.70018284
]
] |
[] | null | null | null | null | null | null | 54.70539
| 23.828961
| null |
CO_8392579075687049156314867
|
8392579075687049156314867941700722259289432619449190220334310550819750927205392014554518444759583042517744579586244181467019823309305675143169203567665263
|
4211935895275251168194479300135138654441605690262815989802479133568305595263184913965343239663421892719458344307731342840174877142451637691045366411109795
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.79704098,
6.75206998,
1.15246502
],
[
3.82208498,
2.82917198,
1.17966399
],
[
-0.023866,
6.64063499,
1.22760502
],
[
-0.05292699,
2.79187302,
1.28640502
],
[
5.66294425,
2.82796625,
3.67905281
],
[
5.67568721,
-0.9481708,
3.65920983
],
[
1.92989223,
2.82152923,
3.63280981
],
[
1.94509523,
-0.93899476,
3.51035079
],
[
3.93632101,
4.763776,
0.85166803
],
[
3.88899198,
0.98478198,
0.76001802
],
[
-0.18639401,
4.72087698,
0.82606701
],
[
-0.07337498,
0.92694301,
0.75750898
],
[
5.54217621,
4.71832121,
4.1000358
],
[
5.76683122,
0.93213821,
4.17462583
],
[
2.12718824,
4.84744723,
3.9747768
],
[
1.88410321,
0.96012724,
4.01047483
],
[
3.81874322,
2.61778022,
3.2645868
],
[
3.78609521,
-0.9168488,
3.18447979
],
[
0.02418123,
2.88382625,
3.23024383
],
[
0.00262922,
-1.00557076,
3.18509083
],
[
5.69511701,
6.84067902,
1.71486201
],
[
5.61031598,
2.82702098,
1.704242
],
[
1.901983,
6.690871,
1.59173802
],
[
1.959011,
2.83152301,
1.63521401
]
] |
[
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_5028"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2008196239284381886571427
|
2008196239284381886571427343947158431711169383045760444515774379753815997601916572630787099039928906655601411295605926067202127407432980802377990010593418
| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.409715
|
[
[
25.77162071,
-38.8560603,
21.49573616
],
[
-25.77162071,
38.8560603,
-21.49573616
],
[
-44.4705317,
-12.84310834,
19.9392974
],
[
44.4705317,
12.84310834,
-19.9392974
],
[
25.77162071,
-38.8560603,
-21.49573616
],
[
-25.77162071,
38.8560603,
21.49573616
],
[
44.4705317,
12.84310834,
19.9392974
],
[
-44.4705317,
-12.84310834,
-19.9392974
],
[
10.56450824,
21.37362915,
-16.16728173
],
[
-10.56450824,
-21.37362915,
16.16728173
],
[
5.4255354,
-11.62386464,
11.762511
],
[
-5.4255354,
11.62386464,
-11.762511
],
[
-10.56450824,
-21.37362915,
-16.16728173
],
[
10.56450824,
21.37362915,
16.16728173
],
[
-5.4255354,
11.62386464,
11.762511
],
[
5.4255354,
-11.62386464,
-11.762511
],
[
-3.24952277,
4.24736728,
-0.55364068
],
[
3.24952277,
-4.24736728,
0.55364068
],
[
22.54486407,
-1.51038186,
-13.55489398
],
[
-22.54486407,
1.51038186,
13.55489398
],
[
-3.24952277,
4.24736728,
0.55364068
],
[
3.24952277,
-4.24736728,
-0.55364068
],
[
-22.54486407,
1.51038186,
-13.55489398
],
[
22.54486407,
-1.51038186,
13.55489398
]
] |
[] | null | null | null | null | null | null | 51.342346
| 29.946478
| null |
CO_6883060266475078187491018
|
6883060266475078187491018387112476103374614628687086703149748197101184783077065576454150201196669396372154435738288113579139406016958570750173640012967744
|
10142617804455780224030616461319372713613056184107979053218065788585097615536414582843256247290683772006347906170860632134644582642048340976740786058471390
|
[
[
5.22757762,
0,
0
],
[
1.10175466,
5.45354512,
0
],
[
0,
0,
9.40381423
]
] |
[
[
2.54764416,
3.23176579,
3.48874813
],
[
3.78168786,
2.22177946,
5.91506647
],
[
4.95730407,
2.22178142,
1.2131216
],
[
1.37202798,
3.23176405,
8.19069311
],
[
1.99676696,
0.50499343,
1.21315931
],
[
4.33256508,
4.94855198,
8.1906554
],
[
0.82115068,
0.50499132,
5.91502877
],
[
5.50818136,
4.94855409,
3.48878583
],
[
2.04250777,
1.92028597,
4.79869456
],
[
4.28682425,
3.53325928,
4.60512004
],
[
1.347209,
1.92030793,
0.09681755
],
[
4.98212308,
3.53323737,
9.30699678
],
[
3.73594703,
0.80648676,
0.09678702
],
[
2.59338499,
4.64705849,
9.30702731
],
[
4.43124586,
0.80646485,
4.79872509
],
[
1.89808611,
4.64708046,
4.60508951
],
[
0.86007957,
3.31715522,
2.54020492
],
[
5.46925245,
2.13639003,
6.86360968
],
[
3.23532379,
2.13633909,
2.16173229
],
[
3.09400824,
3.31720616,
7.24208215
],
[
0.30920235,
0.59038271,
2.16170225
],
[
6.02012968,
4.8631626,
7.24211219
],
[
2.54313101,
0.59043359,
6.86363967
],
[
3.78620102,
4.86311166,
2.54017487
]
] |
[
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_3010"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2008465232883903414744460
|
2008465232883903414744460603332697644545636225841226475674080458724203814495402222737014068670761388858903901199041521028764416182387622626652957779879705
| 2025-04-16T16:05:18
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,881.740035
|
[
[
5.79783124,
2.5482946,
54.81865744
],
[
-5.79783124,
-2.5482946,
-54.81865744
],
[
5.79065995,
-2.55056838,
-54.83572851
],
[
-5.79065995,
2.55056838,
54.83572851
],
[
5.79783124,
2.5482946,
-54.81865744
],
[
-5.79783124,
-2.5482946,
54.81865744
],
[
-5.79065995,
2.55056838,
-54.83572851
],
[
5.79065995,
-2.55056838,
54.83572851
],
[
28.03261096,
13.10046111,
-52.50918276
],
[
-28.03261096,
-13.10046111,
52.50918276
],
[
-28.08409681,
13.12096761,
-52.52966096
],
[
28.08409681,
-13.12096761,
52.52966096
],
[
-28.03261096,
-13.10046111,
-52.50918276
],
[
28.03261096,
13.10046111,
52.50918276
],
[
28.08409681,
-13.12096761,
-52.52966096
],
[
-28.08409681,
13.12096761,
52.52966096
],
[
-39.81399088,
14.25117566,
22.93432867
],
[
39.81399088,
-14.25117566,
-22.93432867
],
[
-39.8127944,
-14.25212724,
-22.94909792
],
[
39.8127944,
14.25212724,
22.94909792
],
[
-39.81399088,
14.25117566,
-22.93432867
],
[
39.81399088,
-14.25117566,
22.93432867
],
[
39.8127944,
14.25212724,
-22.94909792
],
[
-39.8127944,
-14.25212724,
22.94909792
]
] |
[] | null | null | null | null | null | null | 60.993783
| 54.757329
| null |
CO_4853859459798374281296974
|
4853859459798374281296974284206031287962709680007084782126225281266681995388087842321110496163431121908201503405528227108889790669081333138138409270304111
|
12128556978642487438252036632177813592778133330309621099587746914952855477686346919005489806972069347485076404877513241771990602138028999896979306401288474
|
[
[
9.31635451,
0,
0
],
[
0.00002896,
3.3051395,
0
],
[
0,
0,
14.82153424
]
] |
[
[
3.37674736,
1.9586225,
5.49868362
],
[
5.93963573,
1.34651669,
9.32285107
],
[
8.0347657,
1.34651775,
1.91202451
],
[
1.28161745,
1.95862156,
12.90951031
],
[
3.37673326,
0.30605281,
1.91208395
],
[
5.93964989,
2.9990865,
12.90945087
],
[
1.28160329,
0.30605168,
9.32279163
],
[
8.03477987,
2.99908763,
5.49874306
],
[
2.94869508,
1.1637957,
7.56331565
],
[
6.36768808,
2.14134354,
7.25821904
],
[
1.70955676,
1.16380912,
0.15259603
],
[
7.60682646,
2.14133013,
14.66893822
],
[
6.36767391,
0.48877373,
0.15254789
],
[
2.94870924,
2.81636545,
14.66898635
],
[
7.6068123,
0.48876038,
7.56336372
],
[
1.70957073,
2.81637887,
7.25817097
],
[
0.3385021,
2.0103732,
4.00366624
],
[
8.97788106,
1.29476599,
10.81786839
],
[
4.99669167,
1.29473535,
3.4071482
],
[
4.31969148,
2.0104039,
11.41438624
],
[
0.33848793,
0.35780345,
3.40710089
],
[
8.97789522,
2.9473358,
11.41443355
],
[
4.31967738,
0.35783408,
10.81791564
],
[
4.99670577,
2.9473051,
4.00361893
]
] |
[
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_4162"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2005867225776269284384000
|
2005867225776269284384000542437849134770322499301717668637409743312153880177183381444875809054485608358129256022902044597240281920096669045480693434007626
| 2025-04-16T16:28:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.190863
|
[
[
-11.8813785,
37.20172885,
-54.77248163
],
[
11.8813785,
-37.20172885,
54.77248163
],
[
-11.83463614,
-37.1903319,
54.51253289
],
[
11.83463614,
37.1903319,
-54.51253289
],
[
-11.88858489,
37.17345676,
54.48442162
],
[
11.88858489,
-37.17345676,
-54.48442162
],
[
11.82940285,
37.17139278,
54.80066283
],
[
-11.82940285,
-37.17139278,
-54.80066283
],
[
-19.39979657,
-45.86023378,
22.51498951
],
[
19.39979657,
45.86023378,
-22.51498951
],
[
19.40530252,
-45.87910297,
22.51062399
],
[
-19.40530252,
45.87910297,
-22.51062399
],
[
19.41475467,
45.8654951,
22.49556085
],
[
-19.41475467,
-45.8654951,
-22.49556085
],
[
-19.39056837,
45.87508712,
22.53366278
],
[
19.39056837,
-45.87508712,
-22.53366278
],
[
17.55816642,
-3.51044377,
5.65189467
],
[
-17.55816642,
3.51044377,
-5.65189467
],
[
17.56783517,
3.51208108,
-5.63002434
],
[
-17.56783517,
-3.51208108,
5.63002434
],
[
17.56686264,
-3.52434552,
-5.63148641
],
[
-17.56686264,
3.52434552,
5.63148641
],
[
-17.56476382,
-3.51121358,
-5.64855747
],
[
17.56476382,
3.51121358,
5.64855747
]
] |
[] | null | null | null | null | null | null | 67.269313
| 46.862161
| null |
CO_6672830576002716550407546
|
6672830576002716550407546494558963822973611263971925709335597830430775228387175842809694886767171533474628027610612667325383840705256389119259487374060200
|
9077764861991285766307752973283058370078339120236865369327987872383145891014529464487180500903114700493742382737163153717940060526847536973697626196115243
|
[
[
5.05412247,
0,
0
],
[
0.00002515,
4.86681792,
0
],
[
0,
0,
8.63660821
]
] |
[
[
1.83189124,
2.88407175,
3.20412012
],
[
3.22225638,
1.98274607,
5.43248838
],
[
4.35886439,
1.98274775,
1.11414963
],
[
0.69528328,
2.88407032,
7.52245902
],
[
1.83187871,
0.45066289,
1.11418428
],
[
3.22226896,
4.41615508,
7.52242438
],
[
0.6952707,
0.45066111,
5.43245379
],
[
4.35887692,
4.4161569,
3.20415477
],
[
1.59967054,
1.71368926,
4.40719517
],
[
3.45447713,
3.15312855,
4.22941333
],
[
0.92743802,
1.71370894,
0.08891873
],
[
4.1267097,
3.15310892,
8.54768958
],
[
3.45446455,
0.71971955,
0.08889072
],
[
1.59968312,
4.14709827,
8.54771759
],
[
4.12669712,
0.71969991,
4.40722323
],
[
0.92745045,
4.14711795,
4.22938533
],
[
0.18364334,
2.96027456,
2.3329634
],
[
4.87050433,
1.90654331,
6.30364511
],
[
2.71070905,
1.90649801,
1.98536831
],
[
2.34343857,
2.96031986,
6.65124009
],
[
0.18363077,
0.52686555,
1.98534071
],
[
4.87051685,
4.33995232,
6.65126765
],
[
2.34342604,
0.52691085,
6.30367267
],
[
2.71072163,
4.33990697,
2.33293584
]
] |
[
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_3824"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2000524344080798673183763
|
2000524344080798673183763347455873797673116386874498749401064939240642201734816319026024670152199616683833911076825843228849913902215202958217161692483462
| 2025-04-16T15:42:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.643104
|
[
[
6.53697249,
-15.75648532,
27.07243435
],
[
13.69405083,
19.32999419,
18.56212589
],
[
-1.80653643,
-15.16500149,
-26.03737635
],
[
-27.11682619,
7.4609849,
-33.15945187
],
[
-26.54411359,
-23.44179353,
42.08371953
],
[
-56.03109367,
13.7536386,
30.44765331
],
[
15.18773959,
-21.83595386,
22.78707697
],
[
36.99159409,
36.40455306,
-12.60666017
],
[
-21.07193352,
30.12875355,
32.57624493
],
[
-4.60061216,
-8.65178155,
-23.0246653
],
[
25.7635958,
20.30396725,
29.96066664
],
[
-10.38617189,
-39.99874286,
2.36590022
],
[
20.02694065,
24.65328526,
9.51012635
],
[
-2.02620742,
10.61407024,
-54.26453403
],
[
-8.91526314,
-20.58980925,
-6.32425619
],
[
-13.35866778,
-7.81040957,
11.24340429
],
[
13.94736707,
3.30547237,
-34.3885812
],
[
-32.41220898,
0.47592551,
-6.2794725
],
[
18.40808767,
-17.2858131,
-10.8790354
],
[
46.5438453,
-1.4649617,
-4.32311671
],
[
8.17035689,
11.07558324,
13.747531
],
[
-4.88106006,
-16.28271434,
-5.88939919
],
[
3.88012296,
10.77725257,
-23.18034055
]
] |
[] | null | null | null | null | null | null | 65.23577
| 36.658982
| null |
CO_4382584223681413292213394
|
438258422368141329221339407549577877730840311820037745477142368439022784816207399872997049653536395765708595752411874245486017148222607946204971240996981
|
11006040288856389294964738864945660110662670498721680223513077071946930996685067571386907729969438670332549045079435215864550292965732457083817834240051226
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.73347499,
6.70219302,
1.21832198
],
[
3.78510898,
2.80295701,
1.18582499
],
[
-0.08155801,
6.68586499,
1.214218
],
[
0.02068803,
2.85222098,
1.22110101
],
[
5.69518623,
2.88518724,
3.53328083
],
[
5.80709224,
-0.95125278,
3.60232481
],
[
1.9960052,
2.85181124,
3.67021883
],
[
1.87644221,
-1.01590676,
3.64671881
],
[
3.95025203,
4.64062497,
0.735583
],
[
3.65090497,
0.94601297,
0.91526502
],
[
7.28932502,
4.779825,
0.69994402
],
[
0.12893801,
0.974429,
0.74802602
],
[
5.77866023,
4.70665322,
3.93641483
],
[
-1.63296776,
0.99414022,
4.20701782
],
[
1.79082821,
4.78169823,
4.12048184
],
[
1.91399421,
0.91857323,
4.01325481
],
[
3.79105323,
2.88682922,
3.29151282
],
[
3.85303121,
-0.99357876,
3.31234182
],
[
-0.02188079,
-0.79990878,
3.17199782
],
[
5.58272098,
6.810094,
1.62200601
],
[
5.71104699,
2.57855702,
1.58628702
],
[
1.87210301,
6.61918701,
1.70074801
],
[
1.80046701,
2.82117098,
1.79676198
]
] |
[
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_6226"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2000604383231481868369901
|
2000604383231481868369901938994697802881953190865655672184662206133081680016130057164574202615274146124102279624416414382827133410909014954903175380411543
| 2025-04-16T18:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,935.60737
|
[
[
-0.83853111,
-0.54767976,
1547.40080497
],
[
0.83853111,
0.54767976,
-1547.40080497
],
[
0.80149967,
0.55510983,
-1429.86005023
],
[
-0.80149967,
-0.55510983,
1429.86005023
],
[
-0.03887854,
0.00153908,
-30.14331981
],
[
0.03887854,
-0.00153908,
30.14331981
]
] |
[] | null | null | null | null | null | null | 1,547.401129
| 1,002.468286
| null |
CO_4074610475692321066963334
|
4074610475692321066963334416579234363418272684006604666674101277427472144216188687803702675807424389846587443982427750766670428422269342724663598191675118
|
11527840872713350672123674436620105609747899159192071447294193118224693435222452455729168798225692757291427671944097095630497876939371201461619635700327600
|
[
[
5.98330315,
0,
0
],
[
-0.00000776,
2.26952847,
0
],
[
-2.99168745,
-1.13487196,
6.60341602
]
] |
[
[
-0.00025566,
1.70221058,
1.65085372
],
[
2.99186366,
-0.56755436,
4.95256179
],
[
0.00006352,
0.56736406,
1.07564242
],
[
2.99154431,
0.56729211,
5.52777314
],
[
-0.00002594,
-0.56742657,
4.37735043
],
[
2.99163365,
1.70208267,
2.22606513
]
] |
[
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_7111"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2000263712593294661469825
|
2000263712593294661469825819037093347687309150219684448433501967981879965561509938464238666050580526297956175409583152404061960817797097675905120991240439
| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.459937
|
[
[
0.0341492,
-0.03146942,
0.04249575
],
[
-0.0341492,
0.03146942,
-0.04249575
],
[
0.01217356,
0.04552519,
25.1671097
],
[
-0.01217356,
-0.04552519,
-25.1671097
],
[
0.0461897,
0.01443346,
25.2822623
],
[
-0.0461897,
-0.01443346,
-25.2822623
]
] |
[] | null | null | null | null | null | null | 25.282309
| 16.83747
| null |
CO_1082069873635545217644512
|
10820698736355452176445127361411797553421263156120880219686913757592341492021681978592239948057307440245814444797317285955421922805001994282116101846191843
|
5857593678019306422927118357120273681120180521704378362484063756130925471313559239975328783512912830315561769014785973785899546384843963724353386430078080
|
[
[
3.53545703,
0,
0
],
[
0.70008315,
3.46544947,
0
],
[
-2.1178023,
-1.73275108,
4.53498791
]
] |
[
[
0.52494049,
2.59921963,
1.1337471
],
[
1.59279739,
-0.86652124,
3.40124096
],
[
0.17505783,
0.8663573,
0.73871253
],
[
1.94267995,
0.86634099,
3.79627558
],
[
-0.17503463,
-0.86633832,
3.00620639
],
[
2.2927723,
2.59903653,
1.52878167
]
] |
[
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_6386"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2010589472291560093180932
|
2010589472291560093180932655587199246489815618996629208360724947938761677372666731296890652804913122273614461755261441210856291150672169987992574039522129
| 2025-04-16T15:44:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.756295
|
[
[
-4.99604476,
-2.45192003,
-4.04704141
],
[
14.89113712,
-26.28881038,
-50.20020468
],
[
-15.66413368,
-6.49178336,
22.1850286
],
[
-17.35546854,
-4.70704732,
21.86764016
],
[
21.83702409,
-21.52109091,
-16.40687119
],
[
-8.40882686,
5.84386012,
5.7886172
],
[
-27.85151783,
22.16657247,
-58.54566575
],
[
-9.97481546,
8.49101967,
79.05444357
],
[
31.64555104,
-0.90390483,
27.39120131
],
[
-7.11314828,
-26.52011614,
78.02753621
],
[
-23.68407637,
-1.95712561,
9.67095789
],
[
20.11319122,
40.67434362,
14.8464865
],
[
7.92559727,
-8.41018417,
-24.29728386
],
[
-24.91180649,
-12.72904012,
2.59290304
],
[
5.45842526,
-20.82781745,
-8.53591519
],
[
42.2867181,
-20.46488287,
13.40025412
],
[
-5.03311129,
40.60305795,
14.10430166
],
[
2.7839169,
-20.67921553,
-45.56839602
],
[
23.43055033,
-30.12567513,
-7.062663
],
[
5.3689281,
39.4136469,
-27.8803638
],
[
-1.87864062,
-6.673415,
-20.61901197
],
[
-18.28493112,
22.62408349,
-18.53206955
],
[
-10.58452466,
30.93543046,
-7.23386316
]
] |
[] | null | null | null | null | null | null | 82.717651
| 39.669702
| null |
CO_1227655077594573376521592
|
12276550775945733765215927811700470524537264777465839984514880701510041673741341556688874146078268396870019018332751247601666044261466245853992896332101348
|
4016171368544633811602764048537190074661017790945828296996138114320863582977766548656651478006684949836354984007766526082498906131522447932768253945068233
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.91261798,
3.23306302,
3.550734
],
[
3.429701,
2.28821,
5.86785798
],
[
4.30925497,
2.21608198,
1.41268799
],
[
0.78239899,
3.50806199,
7.79390098
],
[
1.94998599,
0.18558299,
1.50987298
],
[
3.207471,
5.06869201,
8.07579402
],
[
0.85102698,
0.496311,
5.89983701
],
[
4.533008,
4.96060301,
3.20299501
],
[
1.55425698,
1.988006,
4.78427802
],
[
3.60627501,
3.63305302,
4.22834901
],
[
4.887389,
2.79032698,
9.096357
],
[
3.217544,
0.72898701,
0.24245399
],
[
1.624945,
4.50312001,
9.22000001
],
[
4.41328598,
0.85826703,
4.68590699
],
[
1.05227002,
4.80912099,
4.39110001
],
[
0.21387498,
3.46730402,
2.32094401
],
[
5.103097,
2.01369502,
6.71323499
],
[
2.69621,
1.68879998,
2.547767
],
[
2.44950302,
3.62880198,
6.928003
],
[
0.13776098,
0.60033698,
1.92339801
],
[
4.988751,
5.01556701,
7.36184998
],
[
2.58520602,
0.76968598,
6.905596
],
[
3.01077503,
4.23717198,
2.07592801
]
] |
[
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_2842"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2002316154279366081582911
|
2002316154279366081582911207481746137493093579485359916630285745937461488410173368755551474496349287582005060277535294412852268635814812256459942486571512
| 2025-04-16T19:57:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,878.102349
|
[
[
7.43142544,
-5.17326191,
64.58552104
],
[
-7.43142544,
5.17326191,
-64.58552104
],
[
7.4854512,
5.13460704,
-64.77026622
],
[
-7.4854512,
-5.13460704,
64.77026622
],
[
7.4310336,
-5.1677067,
-64.72934465
],
[
-7.4310336,
5.1677067,
64.72934465
],
[
-7.4788606,
-5.13901474,
-64.60220734
],
[
7.4788606,
5.13901474,
64.60220734
],
[
20.21435825,
22.1012197,
-64.78851961
],
[
-20.21435825,
-22.1012197,
64.78851961
],
[
-20.23065978,
22.11916534,
-64.83425461
],
[
20.23065978,
-22.11916534,
64.83425461
],
[
-20.25812722,
-22.11781484,
-64.84393043
],
[
20.25812722,
22.11781484,
64.84393043
],
[
20.24130106,
-22.12171886,
-64.83880925
],
[
-20.24130106,
22.12171886,
64.83880925
],
[
-51.23684393,
15.60676365,
0.3998754
],
[
51.23684393,
-15.60676365,
-0.3998754
],
[
-51.24384024,
-15.60444088,
-0.47463106
],
[
51.24384024,
15.60444088,
0.47463106
],
[
-51.23408034,
15.60239812,
-0.43970552
],
[
51.23408034,
-15.60239812,
0.43970552
],
[
51.22462846,
15.60556036,
-0.38438532
],
[
-51.22462846,
-15.60556036,
0.38438532
]
] |
[] | null | null | null | null | null | null | 71.444557
| 63.42858
| null |
CO_8590772021129230895348096
|
8590772021129230895348096958319731308673769171116464265042334666395705133174200903235271146355640423898843134077457535471680950302297142505836921014375814
|
2548698082889208220836205172100087518025137318491944441459821873889893474319869639499299642157600028448809020237340016809965582812125790795059620182780715
|
[
[
9.53114804,
0,
0
],
[
0.00003001,
3.84773324,
0
],
[
0,
0,
14.7518408
]
] |
[
[
3.45460066,
2.2801631,
5.47282774
],
[
6.07657766,
1.56757,
9.27901319
],
[
8.220012,
1.56757131,
1.90303378
],
[
1.31116631,
2.28016199,
12.84880728
],
[
3.45458579,
0.35629655,
1.90309292
],
[
6.07659253,
3.49143668,
12.84874814
],
[
1.31115144,
0.35629517,
9.27895405
],
[
8.22002687,
3.49143806,
5.47288688
],
[
3.01667923,
1.35485226,
7.52775142
],
[
6.51449915,
2.49288085,
7.22408951
],
[
1.74897186,
1.35486775,
0.15187847
],
[
7.78220658,
2.49286535,
14.59996205
],
[
6.51448429,
0.56901423,
0.15183062
],
[
3.01669403,
3.27871887,
14.60000991
],
[
7.78219171,
0.56899873,
7.52779934
],
[
1.74898653,
3.27873444,
7.22404159
],
[
0.34630693,
2.34040946,
3.98484021
],
[
9.18487138,
1.50732364,
10.76700072
],
[
5.1118935,
1.50728788,
3.3911271
],
[
4.41928488,
2.34044529,
11.36071356
],
[
0.34629206,
0.41654284,
3.39107999
],
[
9.18488625,
3.43119026,
11.36076067
],
[
4.41927001,
0.41657861,
10.7670477
],
[
5.11190837,
3.4311545,
3.98479316
]
] |
[
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_4156"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2012477528668151983719129
|
2012477528668151983719129529823583740793874904403168705048830331247052299822284055844681193943803106911041669148570849599452940233071730260168954298241783
| 2025-04-16T15:44:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.885719
|
[
[
2.77891463,
-5.79233917,
77.40306456
],
[
1.08990227,
19.16787501,
-51.63133909
],
[
82.86756966,
-3.39045679,
-48.5716337
],
[
9.70865409,
37.25005246,
-11.21632842
],
[
47.02082008,
-20.64445761,
-36.5746898
],
[
-6.89224625,
-21.89034316,
34.95971989
],
[
-38.15469227,
1.64806957,
-73.27200418
],
[
-14.06726315,
5.38355748,
101.31078587
],
[
-20.82885285,
5.24678625,
-38.62963109
],
[
-0.95241756,
-9.5284007,
-17.1931118
],
[
-6.30932584,
0.92425731,
23.54560524
],
[
-12.02197674,
7.13963639,
0.58096119
],
[
16.91463674,
0.2342582,
9.78693608
],
[
29.92271846,
-17.04236181,
-4.19066202
],
[
-2.43756358,
-0.29962484,
10.60042754
],
[
-21.19052128,
-33.27012684,
-28.24058377
],
[
-12.43832156,
-1.16565169,
34.70832778
],
[
-38.74579813,
7.45757776,
10.61048813
],
[
-7.37687505,
-5.11869736,
12.51253871
],
[
-37.61069258,
42.82291683,
-3.99652783
],
[
19.14508112,
8.20538747,
-12.64903701
],
[
-2.74463264,
-15.52903459,
19.14635434
],
[
12.32289603,
-1.80887335,
-8.99966687
]
] |
[] | null | null | null | null | null | null | 102.424342
| 43.02597
| null |
CO_5181572270475258152583861
|
5181572270475258152583861962485091445259205172515929016280490874441108072501383489851054724182113038058078353846084557658621948679062695172519346020190847
|
10301271644056578396106605505945578044725543773914454950200563517531611703523060357578380815860927492044906981508128485945846322844333425211551485629148078
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.93414798,
3.20570001,
3.44007298
],
[
3.43153301,
2.29645601,
5.841854
],
[
4.22623998,
1.99608601,
1.55555902
],
[
0.76338999,
3.35062297,
7.85198199
],
[
1.91526202,
0.131721,
1.37062797
],
[
3.16706297,
5.338721,
7.85973602
],
[
0.80746299,
0.57461601,
5.93201802
],
[
4.61497099,
4.83311299,
3.26586402
],
[
1.85242402,
1.85853803,
4.83803698
],
[
3.55927,
3.67590199,
4.525728
],
[
5.113308,
2.53903002,
9.163935
],
[
3.510643,
0.64902299,
0.29795801
],
[
1.53767902,
4.77934302,
9.02810298
],
[
4.20213299,
0.83336199,
4.864446
],
[
1.00602898,
4.75008301,
4.43236399
],
[
0.30925499,
3.35512701,
2.49514101
],
[
0.06827201,
2.38716101,
6.39049201
],
[
2.646307,
1.72931903,
2.34140502
],
[
2.50917701,
3.81238198,
6.94017302
],
[
0.27314701,
0.53105398,
2.06173198
],
[
4.88920101,
4.918185,
7.30047801
],
[
2.29562499,
1.251926,
7.10766201
],
[
2.93791901,
4.34864502,
2.22381903
]
] |
[
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_2876"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2023224326136186848256655
|
2023224326136186848256655449442885526520597839980380214908797131151565553771447126314690993001456876771324961003558385956899947419553446180817094001631025
| 2025-04-16T20:29:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,912.959016
|
[
[
-1.24208657,
-0.90866954,
2132.08010007
],
[
1.24208657,
0.90866954,
-2132.08010007
],
[
1.23059167,
0.93540228,
-1907.31878003
],
[
-1.23059167,
-0.93540228,
1907.31878003
],
[
-0.01969478,
0.0044428,
-2.0832765
],
[
0.01969478,
-0.0044428,
2.0832765
]
] |
[] | null | null | null | null | null | null | 2,132.080656
| 1,347.161145
| null |
CO_5884563513022274815618787
|
5884563513022274815618787470312133798858063740475179308197612564199211480383451433727034010216244243023585869066448476460169972444782413527555872637737969
|
2403807160202091520988977598398996102043505093945230962493759511385360522518175200716159272230578650736581624106340545778056568228665167571499958132822961
|
[
[
5.05818702,
0,
0
],
[
-0.00000661,
2.16779458,
0
],
[
-2.52912252,
-1.08397571,
5.4892615
]
] |
[
[
-0.00021613,
1.62591325,
1.37231533
],
[
2.52927377,
-0.54209433,
4.11694608
],
[
0.00005374,
0.54193536,
0.89415584
],
[
2.52900375,
0.54188351,
4.59510561
],
[
-0.00002115,
-0.5419746,
3.63878659
],
[
2.52907859,
1.62579341,
1.85047486
]
] |
[
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_7075"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2024744990250492831567189
|
202474499025049283156718995382361881003968344715737474090650608218270587994199451805784738136543035740841233837445750184161973314578695261477474835018383
| 2025-04-16T15:41:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.985747
|
[
[
21.70992188,
-25.47316405,
15.69106969
],
[
-21.70992188,
25.47316405,
-15.69106969
],
[
-33.3880501,
-12.91661854,
17.96051126
],
[
33.3880501,
12.91661854,
-17.96051126
],
[
21.70992188,
-25.47316405,
-15.69106969
],
[
-21.70992188,
25.47316405,
15.69106969
],
[
33.3880501,
12.91661854,
17.96051126
],
[
-33.3880501,
-12.91661854,
-17.96051126
],
[
3.7943339,
11.98879327,
-12.30066161
],
[
-3.7943339,
-11.98879327,
12.30066161
],
[
7.07685836,
-11.72164549,
8.67239961
],
[
-7.07685836,
11.72164549,
-8.67239961
],
[
-3.7943339,
-11.98879327,
-12.30066161
],
[
3.7943339,
11.98879327,
12.30066161
],
[
-7.07685836,
11.72164549,
8.67239961
],
[
7.07685836,
-11.72164549,
-8.67239961
],
[
-6.05450563,
0.39573355,
-5.09030636
],
[
6.05450563,
-0.39573355,
5.09030636
],
[
15.50867531,
-4.47927469,
-11.49465654
],
[
-15.50867531,
4.47927469,
11.49465654
],
[
-6.05450563,
0.39573355,
5.09030636
],
[
6.05450563,
-0.39573355,
-5.09030636
],
[
-15.50867531,
4.47927469,
-11.49465654
],
[
15.50867531,
-4.47927469,
11.49465654
]
] |
[] | null | null | null | null | null | null | 40.052227
| 23.092084
| null |
CO_2851456779487657063589297
|
2851456779487657063589297522073137685565353402486627976881592597157066493215388438349214412347581290067443794537728581006583222106003610620127362728129087
|
5195487858149215803085416078114731024549280981485645529382268502922425857206515958719233572702031506360773734369488668096255858358135260459888848739556695
|
[
[
5.1643395,
0,
0
],
[
0.81987909,
5.43492583,
0
],
[
0,
0,
9.26928138
]
] |
[
[
2.35768425,
3.22073196,
3.43883731
],
[
3.62653428,
2.21419372,
5.83044428
],
[
4.78792899,
2.21419555,
1.19576642
],
[
1.19628955,
3.22073033,
8.07351528
],
[
1.94774482,
0.50326914,
1.19580359
],
[
4.03647372,
4.93165669,
8.0734781
],
[
0.7863501,
0.50326715,
5.83040711
],
[
5.19786844,
4.93165869,
3.43887448
],
[
1.9232394,
1.91372971,
4.73004338
],
[
4.06097913,
3.52119597,
4.53923815
],
[
1.23635055,
1.91375168,
0.09543244
],
[
4.74786803,
3.52117404,
9.17384888
],
[
3.65103968,
0.80373299,
0.09540238
],
[
2.33317885,
4.63119269,
9.17387895
],
[
4.33792859,
0.80371107,
4.7300735
],
[
1.64628989,
4.63121466,
4.53920809
],
[
0.68632933,
3.30582997,
2.50386419
],
[
5.2978892,
2.12909565,
6.76541739
],
[
3.09098686,
2.12904511,
2.13080609
],
[
2.89323167,
3.30588052,
7.13847534
],
[
0.27638988,
0.588367,
2.13077644
],
[
5.70782864,
4.84655863,
7.13850493
],
[
2.48329223,
0.58841754,
6.76544693
],
[
3.5009263,
4.84650808,
2.5038346
]
] |
[
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_3071"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_2025655590108708711503254
|
2025655590108708711503254388029219423013942895684334540240589147719108934547673787722691378121106028145678492057010796843313116493848858837304124495115818
| 2025-04-16T16:07:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.713202
|
[
[
49.78541308,
36.91871329,
-42.06447265
],
[
-73.16510724,
26.67194343,
-8.52472805
],
[
18.71636682,
-28.80670578,
-20.49356775
],
[
17.30473128,
48.14268185,
-18.00478418
],
[
16.63170526,
-29.63516921,
-1.1064487
],
[
-22.44873441,
4.87735196,
7.89244156
],
[
12.18971398,
16.20908495,
-22.29531172
],
[
-18.26701351,
22.52718429,
-16.23439073
],
[
12.1982355,
-54.213006,
39.9365945
],
[
-20.43316147,
-18.80832662,
3.94411843
],
[
42.55073168,
-27.51559599,
14.77948254
],
[
46.67136737,
8.21032688,
-47.38501427
],
[
-62.65926322,
0.83307413,
24.19291949
],
[
8.88671132,
13.42461512,
2.06004859
],
[
-18.51118563,
-12.70751237,
38.73294592
],
[
-11.72640993,
-15.05750971,
-27.77051443
],
[
8.57021814,
-19.12972411,
7.17032947
],
[
-27.67945697,
34.88641215,
61.77473834
],
[
-6.88759365,
-12.01986405,
22.41679613
],
[
7.82301715,
-12.42360129,
-18.78405651
],
[
6.33904639,
28.56632583,
-23.47754494
],
[
14.11066831,
-10.95070583,
23.24041105
]
] |
[] | null | null | null | null | null | null | 78.340261
| 43.755806
| null |
CO_2567206424024446244528871
|
2567206424024446244528871995742265463345585845227531590370237353048659982866999103354444780467017066424301863784574470182659372403682242820204589080487799
|
7104789321990228055907247596226229709807937774469729707521531020605187952186361742985802352913649558834653108907741473114628362407693006650319660889864550
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.758786,
3.383819,
3.436066
],
[
3.77586299,
2.26835099,
5.84249398
],
[
4.25392298,
2.42016998,
1.260511
],
[
0.77591101,
3.128689,
8.06708201
],
[
1.76299798,
0.59709498,
1.15000498
],
[
3.308492,
4.96194299,
7.932497
],
[
0.80812103,
0.09638001,
6.10994202
],
[
4.45071998,
5.036104,
3.43310102
],
[
3.44533898,
3.61976199,
4.34719899
],
[
0.84357198,
2.03339502,
0.233063
],
[
4.174347,
3.69207502,
9.00403002
],
[
3.31996498,
0.85748898,
0.22243997
],
[
1.788901,
4.60938103,
8.90940699
],
[
4.25146998,
0.63725398,
4.96353899
],
[
1.09364898,
4.90540601,
4.33658698
],
[
0.10996002,
3.53132399,
2.53855101
],
[
0.00737498,
1.74453102,
6.93970301
],
[
2.65881299,
2.04436899,
2.071557
],
[
2.32338299,
3.53661698,
6.728441
],
[
5.136521,
0.90180598,
2.34202098
],
[
2.443845,
0.72337101,
6.78855702
],
[
2.60943298,
4.80409402,
2.28934498
]
] |
[
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_2011"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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.