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_7610625397913558277499632 | 7610625397913558277499632578426437530005204380321911996520147599496067965195635312783064495697767425417035155518691660359681748548417980979753660359784456 | 2025-04-16T18:29:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.11602 | [
[
32.81882165,
19.95876823,
4.41602781
],
[
-76.91374833,
-4.9144536,
-45.06209254
],
[
-22.25736381,
19.16306867,
23.56289999
],
[
0.72898977,
-32.30520701,
25.42605787
],
[
30.04122949,
37.45593353,
50.53814152
],
[
39.23007019,
... | [] | null | null | null | null | null | null | 95.701633 | 56.105731 | null | CO_1327079878800607537826312 | 13270798788006075378263123349973043942897808058262492017142014790072279474226190031811556184246610556982719044093144658874290801665629747781188126066536664 | 938065255807810931397591214038513062786657634838667977470533836506234068281126408071851703666312348187565287162518208850047643265874728180952699237627910 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.66068899,
6.53686503,
1.31617902
],
[
3.87876801,
2.88535398,
1.300611
],
[
-0.02413202,
6.62119101,
1.12865099
],
[
0.11059799,
2.97191198,
1.11067097
],
[
5.78762021,
2.85894322,
3.5005428
],
[
5.71678221,
-0.94632477,
... | [
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_5043"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7607588125449383758689225 | 7607588125449383758689225462183273773741946192424024094673392983465344578123277453297270142112592080966989234370138696370377317961120385388037141222478292 | 2025-04-16T16:04:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.711627 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
47.00793304,
47.00793304
],
[
0,
-47.00793304,
-47.00793304
],
[
0,
-46.9847541,
46.9847541
],
[
0,
46.9847541,
-46.9847541
]
] | [] | null | null | null | null | null | null | 66.479256 | 44.308578 | null | CO_6312620769156819820778747 | 6312620769156819820778747127001626705664264968062353081111014478124176409337149070250450382095097791451939386762498015759220067864029755580594181705821847 | 10695169686998241261205186331712815718471997244801860314629219700648953475217766932910682035365974592491907044619131827157947658637057983032714181788789955 | [
[
2.67013141,
0,
0
],
[
0,
4.18369561,
0
],
[
0,
-0.00005429,
4.18369561
]
] | [
[
1.33506566,
2.09182061,
2.09184776
],
[
0,
0,
0
],
[
1.33506566,
0.81533006,
0.81534064
],
[
1.33506566,
3.36831116,
3.36835487
],
[
0,
1.27646854,
2.90718925
],
[
0,
2.90717268,
1.27650626
]
] | [
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_1898"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7615313159990560247515649 | 7615313159990560247515649618360604661393387517253615299246955699211565897507560612869466852865259910220604071097679895929099714860925298397296474915076600 | 2025-04-16T20:40:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,898.59049 | [
[
-19.26713916,
13.06007833,
6.26587171
],
[
19.26713916,
-13.06007833,
-6.26587171
],
[
-19.21787784,
-13.06742459,
-6.22301214
],
[
19.21787784,
13.06742459,
6.22301214
],
[
-19.25486056,
12.93686599,
-6.25311038
],
[
19.25486056,... | [] | null | null | null | null | null | null | 185.917007 | 89.549364 | null | CO_7896561640791004822607107 | 7896561640791004822607107351281165251819801765240271368177646133748358894616499911232289289320766775664644316060748392982274563510865460528705209047203348 | 246240651431765227825634559819540567416846566285453811811862713030708362201258376228953204493484962797902110825276770040747376536571636439611659580671812 | [
[
7.35474415,
0,
0
],
[
0.00002316,
2.96911699,
0
],
[
0,
0,
11.38331022
]
] | [
[
2.66575484,
1.75949594,
4.22312692
],
[
4.68901268,
1.20962094,
7.16018341
],
[
6.34300139,
1.20962196,
1.46848276
],
[
1.01176613,
1.75949508,
9.91482767
],
[
2.66574336,
0.2749375,
1.4685284
],
[
4.68902415,
2.69417949,
... | [
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_4155"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7625913912831892554316946 | 7625913912831892554316946269268568862977827138153896584384040045345376886411691124470903739909975812834508314604045779551783293869699798018986961323633032 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.473029 | [
[
-10.36438509,
32.87820642,
-11.88295976
],
[
27.31853739,
-20.50497885,
-24.40164116
],
[
14.08736366,
-15.13102726,
-7.76100159
],
[
12.45469302,
-10.37115773,
-10.14444852
],
[
0.06749349,
9.80754734,
-15.84167954
],
[
-32.06437... | [] | null | null | null | null | null | null | 86.935748 | 34.674262 | null | CO_9461561523239434870726431 | 9461561523239434870726431899869118581846842958472249205800934126295996008608320274350466952257686848657897371191482883610807645651708646307266229273133616 | 6976345630686488420471012092915865477878742877078771217981861934432745959318364229647822221460006907575075844591744332202119609556055566654062204950293762 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.47051899,
6.87605298,
6.95882901
],
[
4.43166002,
6.98118399,
2.33013597
],
[
4.46549202,
2.37235897,
7.03027
],
[
4.40540902,
2.43371401,
2.29244702
],
[
1.49514,
7.02553699,
7.04372698
],
[
1.55338003,
7.01435399,
2.29... | [
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_7273"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7625312296805293657540233 | 7625312296805293657540233715985214884368033575572565733168913128720838629319466967143661624351977633600772145629113895720129193169485254369531317081310994 | 2025-04-16T20:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,891.765099 | [
[
-1.31174908,
-1.10095662,
2530.07181978
],
[
1.31174908,
1.10095662,
-2530.07181978
],
[
1.2577723,
1.13563046,
-2276.13519915
],
[
-1.2577723,
-1.13563046,
2276.13519915
],
[
-0.017141,
-0.07848471,
25.3748308
],
[
0.017141,
... | [] | null | null | null | null | null | null | 2,530.072399 | 1,610.527729 | null | CO_3230323173359886940181893 | 323032317335988694018189321057133577988741925057653312975499706861354616117294256365872414776667486414583071804415150052515445615453567424339056647452664 | 2701618414341729701127594917111382028594784839121764473950859213070567799788920143569722726642065706040134622357771745147407104747976996199560278867466202 | [
[
4.81858869,
0,
0
],
[
-0.00000629,
2.06510957,
0
],
[
-2.40932198,
-1.03262949,
5.22924385
]
] | [
[
-0.00020589,
1.54889631,
1.30731092
],
[
2.40946607,
-0.51641618,
3.92193284
],
[
0.0000512,
0.51626474,
0.85180109
],
[
2.40920883,
0.51621534,
4.37744272
],
[
-0.00002015,
-0.51630212,
3.46642301
],
[
2.40928013,
1.54878215,... | [
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_7060"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1308234528258340810281083 | 13082345282583408102810839723636137339366876276305327124368061460408703323309604915999554539577140918370563500181433928189872273281065466504531808026595292 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,911.661436 | [
[
15.66946494,
-17.83231053,
42.04682797
],
[
-15.66946494,
17.83231053,
-42.04682797
],
[
15.66390293,
17.84314093,
-42.06392679
],
[
-15.66390293,
-17.84314093,
42.06392679
],
[
15.66946494,
-17.83231053,
-42.04682797
],
[
-15.669... | [] | null | null | null | null | null | null | 61.743866 | 54.553309 | null | CO_8287151646932993515831688 | 8287151646932993515831688362291424614515852977097801028781219259445400644995981276141216738879463756309461432375304161797442460506474238938566427006316844 | 2949838566525142865276077325496875942220490228165159805538724467985636131137221742827372006821127601201370423583046665285546102670731610430379731199839419 | [
[
7.67046534,
0,
0
],
[
0.00003019,
5.44246305,
0
],
[
0,
0,
11.91705415
]
] | [
[
2.78019277,
3.22519854,
4.42114209
],
[
4.89030289,
2.21726451,
7.49591219
],
[
6.61529321,
2.2172664,
1.53733741
],
[
1.05520245,
3.2251969,
10.37971694
],
[
2.78017768,
0.50396715,
1.53738518
],
[
4.89031798,
4.93849609,
... | [
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_4443"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1308288236812819003497942 | 13082882368128190034979429072626299215603893334977642462898244120508410046805919617543948230592099346434590606091178430931877396804267112525733413392820339 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.077872 | [
[
-7.69653047,
66.81665088,
12.80543309
],
[
-28.19392523,
17.74587084,
-57.64699394
],
[
-14.71352133,
-11.65033887,
-87.74892359
],
[
41.58134809,
-16.44365799,
25.06567
],
[
11.46249432,
-46.44305623,
-60.82385305
],
[
9.047074,
... | [] | null | null | null | null | null | null | 114.059297 | 57.656732 | null | CO_8980479511710020616954904 | 8980479511710020616954904926410835278632317535305055876441436234353417470589655938173843129600405919584866383633144195932921696704239037449792232015355731 | 13378194216770930593956933651449406966452762145482567589384373634999747834020126795387885626049362845684251532575242817724545492651181367418428611581310659 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.88216097,
3.191206,
3.26477799
],
[
3.385696,
2.23111702,
5.988711
],
[
4.521893,
2.23515199,
1.31795399
],
[
0.634075,
3.37934698,
8.04949798
],
[
1.87292498,
0.60449399,
1.32418198
],
[
3.31607299,
5.00481201,
8.034565... | [
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_2430"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1308650283617215891284072 | 13086502836172158912840728609229869714760644684803562477521696511565632899727056771437820900467019977464490637079241060990104381739387830448040285179037614 | 2025-04-16T17:54:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.526367 | [
[
-40.19457722,
7.71797413,
-33.68242777
],
[
13.01606445,
2.01620969,
-15.50313425
],
[
28.93778221,
-17.4379555,
-8.64423229
],
[
3.26777616,
61.97497332,
-44.80735614
],
[
-19.20049902,
42.12627814,
14.26365018
],
[
46.65256131,
... | [] | null | null | null | null | null | null | 100.95097 | 44.448599 | null | CO_5051899089445880168403140 | 5051899089445880168403140182511153647097328616789351135189110769286693313330652036465081134718831568651224202179804471678051303652025689108321401481523530 | 10828603816738548548741020826370427873216854339221004302526240099982102615008884295166392668752998186142012132338375048527512513169868275003247228958868663 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.54604199,
6.89903902,
1.028128
],
[
4.12153702,
3.113972,
1.236031
],
[
-0.24546501,
6.49585501,
1.07670197
],
[
0.17671202,
2.45111902,
1.26013
],
[
5.94978324,
2.67568623,
3.70871082
],
[
5.4219102,
-1.15113578,
3.6278... | [
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_5483"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1308601101984062706543936 | 1308601101984062706543936145249596893723959448576823370808765149564353074760966829512472351783143984710072088714875191842503244077414556524666044222521656 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.878767 | [
[
-0.02854502,
-0.02027548,
52.89163715
],
[
0.02854502,
0.02027548,
-52.89163715
],
[
-0.00258154,
0.00688448,
-11.58804357
],
[
0.00258154,
-0.00688448,
11.58804357
],
[
-0.04305549,
-0.00633155,
-20.98514389
],
[
0.04305549,
... | [] | null | null | null | null | null | null | 52.891649 | 28.488295 | null | CO_9807010542380761597047322 | 9807010542380761597047322799737231831866770468878515109787101054997008014478789198928579622583360129422058757435226977617122675254215194995115547339312667 | 2308635166342521168118758948912905233719329889312507987572869369188450396333168394049732434364671239598635801431862324088217614928359654998700704512868674 | [
[
4.1330711,
0,
0
],
[
-0.00000835,
3.7394457,
0
],
[
-2.06656471,
-1.86976038,
5.03613165
]
] | [
[
-0.00018067,
2.80472478,
1.25903266
],
[
2.06667838,
-0.93503936,
3.77709838
],
[
0.00004199,
0.93485438,
0.82034461
],
[
2.06645556,
0.93483093,
4.21578655
],
[
-0.00002119,
-0.93484131,
3.33841032
],
[
2.06651874,
2.80452657... | [
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_7037"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1308693584883550300507875 | 13086935848835503005078755024931997544612540541070399155163251109617712574261470357565769880954214258306329280942392965070765948835654057254849707593176370 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.453678 | [
[
2.56998316,
-15.76537065,
-15.97526051
],
[
12.27919699,
-8.47568388,
16.31868235
],
[
42.18766403,
32.40321154,
9.11472151
],
[
-15.28244175,
12.07054553,
-2.57522326
],
[
26.47273703,
9.71542646,
26.50911784
],
[
17.16727432,
... | [] | null | null | null | null | null | null | 81.10162 | 45.45666 | null | CO_6521681940687362133868744 | 6521681940687362133868744560259062080251470288568997684000289318997660308185685614191515315494441217027490064536521610586114957971926346944900157729258511 | 8597030076556319022948818178571170536414590876596986668225861162811443887469112063246060018550068936079930691928299303257396772835120516317235385846793402 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42867398,
7.17422002,
2.28104399
],
[
4.397016,
2.27912101,
2.27587298
],
[
1.46824202,
6.99343402,
2.48829901
],
[
1.50330298,
2.42127898,
2.31488202
],
[
2.98497599,
4.86984498,
4.47811702
],
[
2.88023599,
0.03671702,
... | [
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_601"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7613255721841732052717607 | 7613255721841732052717607023042253056876843097997275844517223197018389808674194992317296137084115619226753336780046312551920275737837148789550055967245754 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.477144 | [
[
-11.75310784,
-0.19714948,
85.5520967
],
[
-9.48565297,
23.04740341,
-81.34216684
],
[
36.84055729,
-3.91187947,
-27.08695189
],
[
24.58593844,
-6.16597817,
44.1746359
],
[
6.27803846,
6.88692207,
-63.31540729
],
[
-44.29907248,
... | [] | null | null | null | null | null | null | 105.350021 | 42.298539 | null | CO_4099976350134488960171044 | 4099976350134488960171044018215304354858917723271854815137443445211302829288609828614296147148004914424408173222719679187606664418841118370501170724545886 | 5579793427943744512736070731083696006890863910375101908483920724472158211370478738461777490478764853846827488186339088970226594126619152219498135773220362 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83376703,
3.21370799,
3.383887
],
[
3.35937699,
2.21644499,
5.85773101
],
[
4.28831898,
2.090391,
1.46249801
],
[
0.90814198,
3.36446599,
7.75716798
],
[
1.89339599,
0.24607499,
1.40581202
],
[
3.410245,
5.23883498,
7.90... | [
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_2604"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7621216939002104857714655 | 7621216939002104857714655249197677975242948966117836842502467766087093775770912700265532636873948148490925792376200259967804422626010065713997729485272603 | 2025-04-16T15:42:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.715927 | [
[
28.35071995,
-0.56928451,
12.81715875
],
[
12.29219614,
-7.03227767,
-9.50022658
],
[
-26.42318891,
15.86070955,
-28.697962
],
[
-21.56732959,
-15.3818248,
42.29910854
],
[
-24.13978246,
43.35052411,
-2.79006668
],
[
-10.04600317,... | [] | null | null | null | null | null | null | 87.547693 | 40.871055 | null | CO_4326042913263314225009477 | 4326042913263314225009477001545616684571358735596300050019157205273857070053096194126306905713474156900045353382583923687677688300914744814831443241522539 | 188310787004445862785723757927866927581073086083197835429332896387982234141008906177980137491954881807730399804697585219887878860111460201375400686864096 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73265201,
6.64688098,
1.17992302
],
[
3.86409699,
2.92602602,
1.22227202
],
[
-0.03831201,
6.60102697,
1.190381
],
[
0.05291799,
2.8626,
1.22169601
],
[
5.76217022,
2.71411625,
3.66246379
],
[
5.71481023,
-0.96852079,
3.... | [
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_5328"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7619231583640745786675957 | 7619231583640745786675957607357672950092738964874528402324584050217463608965277770667279110355168589297867865219391033641812760987839431856577471384062535 | 2025-04-16T16:10:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.062264 | [
[
-44.06595499,
33.42679585,
-9.6635768
],
[
-4.47388058,
-21.31091425,
-43.76129277
],
[
68.63428358,
-31.40606662,
-32.36477382
],
[
-12.20631619,
34.16457272,
47.94264959
],
[
-35.99944437,
14.44329485,
-33.28682021
],
[
16.25374... | [] | null | null | null | null | null | null | 82.12481 | 42.43343 | null | CO_1083983713910404999656790 | 10839837139104049996567907257409051401372916692731332152184052523910033849629511039045064947867825088970244422730444009949182359871547059324925207059528729 | 8479799278569712939718373481702772649366958636652736418450599225355703181773517364763524898516001676341979487116769419634405287487767344840684077604123220 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.98365198,
3.34491199,
3.31153498
],
[
3.63795199,
2.247261,
5.91253499
],
[
4.23515502,
2.31018202,
1.30357201
],
[
0.80818098,
3.12578101,
8.07678601
],
[
1.77243501,
0.42612601,
1.20841102
],
[
3.27380501,
4.97793499,
... | [
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_2343"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1312133967249994786715767 | 13121339672499947867157679998890798468006217851686477395801087297351753823963176046313899727688529762865578555214788037683504980457035320458025986650860675 | 2025-04-16T18:21:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.608629 | [
[
-5.12497312,
16.20648926,
-24.89183904
],
[
5.12497312,
-16.20648926,
24.89183904
],
[
-4.96787064,
-16.18624889,
24.90479629
],
[
4.96787064,
16.18624889,
-24.90479629
],
[
-5.13078711,
16.03996946,
24.88438095
],
[
5.13078711,
... | [] | null | null | null | null | null | null | 30.141654 | 19.94062 | null | CO_1590921445081260900729289 | 1590921445081260900729289475925547668091995916104276322992509984715234198423330368308473095282753865051060159330163084171705319153224542776652346965321269 | 3132322452077886668433949316362222513423707852285304628277920653834532442286788035356603944119791026929162587744614599395969095146953071015670649442981290 | [
[
5.32584948,
0,
0
],
[
0.00002651,
5.12847479,
0
],
[
0,
0,
9.10094199
]
] | [
[
1.93038002,
3.03912937,
3.37638465
],
[
3.39549597,
2.08934532,
5.72455765
],
[
4.59321194,
2.08934709,
1.17405015
],
[
0.7326641,
3.03912786,
7.9268923
],
[
1.93036681,
0.47489207,
1.17408666
],
[
3.39550923,
4.65358277,
... | [
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_3833"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1310642121572738191755616 | 13106421215727381917556167109137511228112988297441457427288353860986912367592846766690726656429176392507916894078662458554491649127464197631783337153865490 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.338618 | [
[
43.21710396,
-31.67727924,
7.00602767
],
[
-12.87676066,
-26.24860936,
-26.97021097
],
[
2.67381555,
61.89281535,
-15.79597965
],
[
2.56071306,
69.84678974,
-18.46971112
],
[
42.99528545,
-18.78469298,
-71.15033214
],
[
-20.397396... | [] | null | null | null | null | null | null | 116.38504 | 69.315632 | null | CO_5466914857153712665717937 | 5466914857153712665717937354458356452177491334235047962752743512914842052841017831895745556112507369808381853950303740564570600808753034472164552566247648 | 10486111598463375808438544436216951658001758815663838795491315550462322998639286218153777949769588566925302964800190240030509698578659641317316356931783444 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.67947799,
3.55280102,
3.432796
],
[
3.63718902,
2.52458401,
6.19704798
],
[
4.39686,
2.181649,
1.45265802
],
[
1.23086898,
2.015356,
7.95231601
],
[
1.76362702,
0.72359702,
1.29148698
],
[
3.39691402,
5.306114,
8.063109
... | [
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_2283"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1310511366018564928301469 | 13105113660185649283014696991621521573551353861120453052479481557096844879848723726836357738094234862050984105349861469010200679545073760328432102632524557 | 2025-04-16T17:45:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.248636 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-6.11125988,
12.307665,
0.73737822
],
[
6.11125988,
-12.307665,
-0.73737822
],
[
6.10401158,
-12.29622615,
0.73568513
],
[
-6.10401158,
12.29622615,
-0.73568513
]
] | [] | null | null | null | null | null | null | 13.761172 | 9.169601 | null | CO_6816737225083510376001631 | 6816737225083510376001631825772678671088537505942042748970631270370598523707466842735743027589984767311127718764906500313191083511391908083467419572943514 | 8307754076920103842837935349976131954078910719422416716448772032083126281028042936005369793059073450879532068281975209466305854566373552387686609785782910 | [
[
3.22222905,
0,
0
],
[
1.94182694,
4.66038432,
0
],
[
-0.00001238,
-0.00006708,
5.15698574
]
] | [
[
2.58202172,
2.33015847,
2.57849281
],
[
0,
0,
0
],
[
1.9895455,
0.90822708,
1.00502054
],
[
3.17449793,
3.75208985,
4.15196503
],
[
0.59247091,
1.42190431,
3.58351448
],
[
1.34934362,
3.23841282,
1.57347114
]
] | [
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_1063"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1310993709369924054135010 | 13109937093699240541350102199683387836463409901138396817329662444903284182611335417299737063800888512420895739094627302360118175221458634582728644304744175 | 2025-04-16T21:35:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,897.63555 | [
[
-5.29069509,
-54.09400544,
6.81012337
],
[
5.29069509,
54.09400544,
-6.81012337
],
[
-5.62269903,
-40.64311202,
14.33993811
],
[
5.62269903,
40.64311202,
-14.33993811
],
[
-5.29069509,
-54.09400544,
-6.81012337
],
[
5.29069509,
... | [] | null | null | null | null | null | null | 121.744583 | 73.095114 | null | CO_2758461940738489376402582 | 2758461940738489376402582040532437366227657735685193489407579775869908696925874705548743417026415087824045991754063540379562945445563743238605281623161141 | 3007489032477895397095332525931026176520969448160775147239956441538452884318266570362953741226336876453485789480707691300248966663427603843175909420921455 | [
[
6.82886373,
0,
0
],
[
3.42025314,
6.41290519,
0
],
[
0,
0,
12.64770949
]
] | [
[
4.50197353,
3.80028168,
4.69221004
],
[
5.74714352,
2.61262367,
7.95549959
],
[
7.28286958,
2.61262596,
1.63159425
],
[
2.96624768,
3.80027969,
11.01611545
],
[
2.79184722,
0.5938293,
1.63164498
],
[
7.45726996,
5.8190763,
... | [
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_3285"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1310754237047747466214139 | 13107542370477474662141395031907036816661052810458505382878576074616811186552653690824655005692605069633147815005185742794095390069704650453694557581442049 | 2025-04-16T16:48:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.197273 | [
[
17.75728901,
-7.08773774,
-33.65300111
],
[
-2.99389084,
-2.15590532,
8.88823652
],
[
-11.90745381,
-1.30536828,
-28.67163471
],
[
7.33653417,
-8.32533961,
-10.16315689
],
[
38.00776221,
55.89726073,
24.50307405
],
[
-2.5234155,
... | [] | null | null | null | null | null | null | 92.188035 | 43.956498 | null | CO_1108445461751260918596166 | 11084454617512609185961667852493023496452173158228679084090843028519153814320363400864329904991090021788673447132753432226459335135811666103148572028541408 | 10913896459803286080834036139537895165019250060216292303563564456068830256235094351325599323151008650631551710997461372540386501621900621199277845994462244 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.435588,
6.89678202,
2.41202398
],
[
4.44016099,
2.37166602,
2.30868699
],
[
1.51337401,
6.99815302,
2.33118502
],
[
1.45908598,
2.41684601,
2.324242
],
[
2.947689,
4.63773101,
4.60445301
],
[
3.00693801,
0.02542803,
4.63... | [
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_13"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311090625903905540057984 | 13110906259039055400579843128186989293569144544082230810784264575853469730034732373690235327153220983513181279152553374854977898564258923116083748565676985 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.505059 | [
[
-0.23621007,
-0.24060389,
383.43967374
],
[
0.23621007,
0.24060389,
-383.43967374
],
[
0.15002943,
0.26653226,
-207.35098627
],
[
-0.15002943,
-0.26653226,
207.35098627
],
[
-0.0616727,
-0.00253964,
-57.87152733
],
[
0.0616727,
... | [] | null | null | null | null | null | null | 383.439822 | 216.220865 | null | CO_8257027724892623118901721 | 8257027724892623118901721485591972182494182951589190672273573306789673758973235289124596454974894831314586224252025053898369186712149403456183457691635178 | 8161830495661889393098563366394480950469308975296436205396096482818154735270690327068057678164819259080988213294885229705964255608788142742510126857501705 | [
[
4.99163203,
0,
0
],
[
-0.00000756,
2.99497922,
0
],
[
-2.49584413,
-1.49754424,
5.43610258
]
] | [
[
-0.00021396,
2.24634087,
1.35902528
],
[
2.49599414,
-0.74890601,
4.07707663
],
[
0.00005287,
0.74873519,
0.88549658
],
[
2.4957272,
0.74869962,
4.55060539
],
[
-0.00002056,
-0.74874515,
3.60354786
],
[
2.49580057,
2.2461799,
... | [
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_6775"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311277712847211132005178 | 13112777128472111320051787078783796919359018932442557900951155063320950701463324574912141345099376458347810121689184070958488195483563395624835646579663270 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.336771 | [
[
0.04133437,
-0.04055775,
-0.02786636
],
[
-0.04133437,
0.04055775,
0.02786636
],
[
0.02040827,
0.05856625,
26.13750065
],
[
-0.02040827,
-0.05856625,
-26.13750065
],
[
0.05829332,
0.01956172,
26.10944544
],
[
-0.05829332,
-0.0... | [] | null | null | null | null | null | null | 26.137574 | 17.437119 | null | CO_4955250476163885037346671 | 495525047616388503734667164492708063559035612188301159650760822573139049454656715309875283402857867449948601144376898339510075132493179560386590356778667 | 5112316237324970105039730096433708472609853934395184770807387792022468613685821676713476807758988365802989552335544494101814357802063029960830109595435193 | [
[
3.46863337,
0,
0
],
[
0.85380973,
3.36190815,
0
],
[
-2.16125314,
-1.68097864,
4.46228833
]
] | [
[
0.64024466,
2.52155986,
1.11557201
],
[
1.52094547,
-0.84063022,
3.34671603
],
[
0.2134888,
0.84047225,
0.72687025
],
[
1.94770117,
0.84045731,
3.73541779
],
[
-0.21346402,
-0.84045297,
2.95801428
],
[
2.37465399,
2.52138248,
... | [
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_6691"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1309700200017740661396589 | 13097002000177406613965899428301208740093122180198558358898796027345198065089625606442436424710435614883948026724182273138322500074384556864834364965770937 | 2025-04-16T16:01:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.105658 | [
[
7.83110492,
12.52843424,
79.66505538
],
[
78.43695437,
2.4106488,
-38.46811383
],
[
20.69341089,
-23.4516095,
-71.09673306
],
[
-86.88460399,
-38.74509145,
48.64792871
],
[
10.09154931,
-10.65991027,
-45.87379975
],
[
24.13901292,... | [] | null | null | null | null | null | null | 106.849134 | 62.978851 | null | CO_1540075306012480810188993 | 1540075306012480810188993616187618632416618239444742418761668540334128492122305527725998729744920218895075108351753721665838322109163557473644707844496771 | 4752772389701856380167976223319648595545602572201378293500164243714486998320644595056252823487743705558740505992936838155443913570848128322309837564739872 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.01016498,
3.14716702,
3.36139602
],
[
3.24591499,
2.26584099,
5.89719599
],
[
4.37688801,
2.16472998,
1.61740301
],
[
0.91671201,
3.45220199,
7.66954797
],
[
1.93955199,
0.25772498,
1.44970298
],
[
3.10635603,
5.30559599,
... | [
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_2892"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1309710112748112914130776 | 13097101127481129141307760297770632059646509350170676613354480020477853446173722636605040096961350033092810455244166467734741193777404061621700400825839986 | 2025-04-16T18:49:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.503805 | [
[
-5.25963139,
16.43834768,
5.26126162
],
[
-0.83842634,
-33.00673613,
8.6821666
],
[
-12.50749426,
11.15208097,
19.48191944
],
[
-8.1682861,
-42.77100404,
10.02683329
],
[
-38.44412345,
-20.34959721,
-16.36869905
],
[
-17.44537142,... | [] | null | null | null | null | null | null | 77.425244 | 37.37505 | null | CO_1049804688913203018682585 | 10498046889132030186825859312772139697265271365946956072750725184342740947026299162379263179839128637399397594936071170831433936898083969075096848796682863 | 9969960986204598704463089972597290297433764877835396013574947417236117379864895387586203994357995699972057274448728267632703856995425528365071916377916851 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.52665602,
7.116624,
2.16486101
],
[
4.46766201,
2.325322,
2.313545
],
[
1.38122501,
7.005732,
2.20736997
],
[
1.42783399,
2.40946102,
2.42964802
],
[
3.00408199,
4.52087401,
0.23318698
],
[
3.02009098,
0.03660901,
4.6159... | [
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_929"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1308952088394585425916034 | 13089520883945854259160345694232805519327394815647500717999830955717253532174510262933917420580725448589243955451242114571455637082731212222515587511439590 | 2025-04-16T18:28:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.529984 | [
[
34.11420635,
-65.08208557,
28.44677261
],
[
-34.11420635,
65.08208557,
-28.44677261
],
[
-70.37287182,
-10.74348133,
24.19461966
],
[
70.37287182,
10.74348133,
-24.19461966
],
[
34.11420635,
-65.08208557,
-28.44677261
],
[
-34.114... | [] | null | null | null | null | null | null | 78.795151 | 46.781312 | null | CO_1477025214504528615650633 | 1477025214504528615650633318389823921585769567134521097062276256556434312842027596097970266616068099122378037821129201855579734814474925842471765052022209 | 1039575485130144864666551496180584874262965948374772603920710492088605674242235886505916742335176912288513690910662843685011300248135899815515841042691304 | [
[
5.33833307,
0,
0
],
[
1.66699996,
5.43154645,
0
],
[
0,
0,
9.66621822
]
] | [
[
2.92275158,
3.21872942,
3.58609802
],
[
4.08258136,
2.21281715,
6.08012025
],
[
5.2831053,
2.21281902,
1.2469725
],
[
1.72222773,
3.21872776,
8.41924588
],
[
2.08925173,
0.50295629,
1.24701125
],
[
4.91608124,
4.92859044,
... | [
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_3537"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1310267490193366784436374 | 13102674901933667844363745275732702083120010334220741119600196444952829132162644649394101871452997664626998985723697044886813193905617279027639767716150430 | 2025-04-16T21:26:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.995644 | [
[
0.02070923,
-0.02070923,
0
],
[
-0.02070923,
0.02070923,
0
],
[
0.00978086,
0.02161863,
-20.40349698
],
[
-0.00978086,
-0.02161863,
20.40349698
],
[
0.02161863,
0.00978086,
-20.40349698
],
[
-0.02161863,
-0.00978086,
20.40... | [] | null | null | null | null | null | null | 20.403511 | 13.612103 | null | CO_7312193538566879006823811 | 7312193538566879006823811839860389712732124632765553741995309425286491656208121804863062251777627905639118535241136948530574711517940674124625622951252441 | 13198675784400125170817558578389290133358397965156214456282988160814918424899580191877790147194027689775583697399352260692505260320677397054080544777703951 | [
[
3.59067746,
0,
0
],
[
1.21938615,
3.3772862,
0
],
[
-2.40506456,
-1.6886661,
4.65651196
]
] | [
[
0.91443609,
2.53309419,
1.16412804
],
[
1.49056233,
-0.84447453,
3.49238402
],
[
0.30488394,
0.8443169,
0.7585078
],
[
2.10011431,
0.84430264,
3.89800436
],
[
-0.30485482,
-0.8442965,
3.08676378
],
[
2.70985302,
2.532916,
... | [
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_6598"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311312167461763404907072 | 13113121674617634049070720208315215676033645806740434861880317870831871224632099691122514058534662464478364567765668101354706961224197667731151706583967942 | 2025-04-16T15:41:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.838348 | [
[
13.25333794,
-13.1809611,
4.50281744
],
[
11.45282529,
8.49012414,
32.62565292
],
[
-15.81456884,
-5.59596602,
-33.0674363
],
[
-10.97213562,
10.10369484,
-11.89101269
],
[
-29.25562534,
5.10851078,
3.69904398
],
[
-14.68890808,
... | [] | null | null | null | null | null | null | 50.833817 | 25.750596 | null | CO_1259789404109594790517311 | 12597894041095947905173113093098269919713680762160199169315697570281634323861532141958200633517780955428649531721171824774433640752925252356569836233368943 | 7989813515636440410141750541296258295924804510979070716095671505755562347772047702150907576361182165432060794124696369925531105256739403897046402875469203 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77722101,
6.58084098,
1.242659
],
[
3.77969301,
2.790048,
1.19821203
],
[
0.041416,
6.70634902,
1.26462001
],
[
0.01796499,
2.901173,
1.16284198
],
[
5.70962324,
2.95905425,
3.60012581
],
[
5.72605022,
-0.89637879,
3.646... | [
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_5024"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311567109799325030176318 | 1311567109799325030176318753542503622150401723169164739506301618786461531988086848291873904201031698381304933002374593557874029996670131388287734375133131 | 2025-04-16T18:34:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,946.126992 | [
[
-0.67455829,
-0.62435954,
1190.35252173
],
[
0.67455829,
0.62435954,
-1190.35252173
],
[
0.62388388,
0.59945268,
-961.83412998
],
[
-0.62388388,
-0.59945268,
961.83412998
],
[
-0.03712939,
0.0195688,
-31.1722351
],
[
0.03712939,
... | [] | null | null | null | null | null | null | 1,190.352877 | 727.786553 | null | CO_1109779040866711901972617 | 11097790408667119019726175947925011359587387642485301347712329414073970671614493844742641031483040665850926779515986398762765588812478000492345582765332597 | 1569622320761640319465715426502293283194438294583203664593071910116169141067692893388554896641785097319656790060479573939142530885767228786061952830341397 | [
[
5.05723644,
0,
0
],
[
-0.00000699,
2.43496554,
0
],
[
-2.52864655,
-1.2175508,
5.44827142
]
] | [
[
-0.00021605,
1.82630489,
1.36206757
],
[
2.5287989,
-0.60889031,
4.08620318
],
[
0.00005382,
0.60872971,
0.88747876
],
[
2.52852887,
0.60868477,
4.56079203
],
[
-0.00002066,
-0.60875739,
3.61161437
],
[
2.52860329,
1.82617187,... | [
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_7171"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311597297303568613283162 | 13115972973035686132831627211129475016118697182238333381201041122884686000445943157293030601229640718978449390612913925350878505773869506647868992126144937 | 2025-04-16T18:22:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.512516 | [
[
39.14781425,
20.13325689,
20.24640156
],
[
-7.17927059,
24.85602478,
-24.51415616
],
[
-1.43870435,
21.26724297,
-25.04572324
],
[
-8.56299787,
-27.62776812,
27.55381683
],
[
-23.41205911,
31.86007254,
-5.23803371
],
[
-1.36823039... | [] | null | null | null | null | null | null | 67.146944 | 32.857159 | null | CO_1264523476969728788458657 | 12645234769697287884586571155847121294394871383684110429799888767365470129738888807859556703350592292513715861160082554682178681711916865325363876516749111 | 12914097510712747762819050392981477214609923081552269745921848189517685680619183721662280350232858941686717916534283482273378602390116691915963206377072743 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.40039501,
7.01356398,
6.85821299
],
[
4.37322398,
6.77709001,
2.49741001
],
[
4.45134399,
2.16477798,
7.15033698
],
[
4.493715,
2.60350402,
2.00977498
],
[
1.47709002,
6.854935,
7.07919402
],
[
1.45681301,
7.22189402,
2.... | [
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_7387"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311768590764797002652412 | 13117685907647970026524121694404692590881726821237018594074514248183839212268915007798895381953189864955239037054158603557969182532373933515973691061036803 | 2025-04-16T17:55:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.417903 | [
[
-0.2248202,
-0.32091476,
442.32603965
],
[
0.2248202,
0.32091476,
-442.32603965
],
[
0.17541194,
0.33137427,
-216.44568455
],
[
-0.17541194,
-0.33137427,
216.44568455
],
[
-0.04721829,
-0.00540826,
-14.46471783
],
[
0.04721829,
... | [] | null | null | null | null | null | null | 442.326213 | 224.412339 | null | CO_8985852491326792669388045 | 8985852491326792669388045602410879313715373092668702013471990780079677670619977785738214858700879157538609284146295409771007671049327526138562713650142085 | 3362558344226830508587261161907298549327245350977902455473370611613935056031037683829820004789565171336399496127449737355627237504865639289016090078984932 | [
[
4.40404583,
0,
0
],
[
-0.00000715,
2.93603022,
0
],
[
-2.20204887,
-1.46805991,
4.87894268
]
] | [
[
-0.00018928,
2.20212932,
1.21973541
],
[
2.20217914,
-0.73415932,
3.6592066
],
[
0.00004634,
0.73399958,
0.79473978
],
[
2.20194342,
0.73397037,
4.08420229
],
[
-0.00001887,
-0.73400229,
3.23421101
],
[
2.20200858,
2.20197218,... | [
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_6927"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1311645396295534763844745 | 13116453962955347638447456341357602449612093808584825305050145212192179876741780513115247136744137488405147905054939098941195921296585389065761754902489441 | 2025-04-16T17:33:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,913.296382 | [
[
13.74315106,
-22.23407304,
32.56193038
],
[
-13.74315106,
22.23407304,
-32.56193038
],
[
13.74271731,
22.23238675,
-32.57124239
],
[
-13.74271731,
-22.23238675,
32.57124239
],
[
13.74315106,
-22.23407304,
-32.56193038
],
[
-13.743... | [] | null | null | null | null | null | null | 56.474741 | 45.815156 | null | CO_7266259629884550952834099 | 7266259629884550952834099591088842040353874174833366387583297920419271617589336958932129925674041688402116066592367159651866667531907915238991981815218975 | 3061775098862521732561683665150140213146497219149959592913236622973002929775411971625005177228250274144061258131374413013007226248223264628386013072168700 | [
[
7.38062301,
0,
0
],
[
0.00003118,
5.80602839,
0
],
[
0,
0,
11.75108881
]
] | [
[
2.67513935,
3.44064709,
4.35957014
],
[
4.7055149,
2.36538149,
7.39151874
],
[
6.36532339,
2.36538351,
1.51592735
],
[
1.01533087,
3.44064534,
10.23516166
],
[
2.67512389,
0.53763303,
1.51597447
],
[
4.70553036,
5.26839576,
... | [
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_3942"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7647775362994889859103614 | 7647775362994889859103614512046070694182018318501555029964121377776439140321114890757530978974603876755271791811035204378583604986821781152922404298689926 | 2025-04-16T20:04:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.447953 | [
[
-57.34234587,
50.09662399,
41.24571306
],
[
32.94593093,
-33.86228225,
-38.90858181
],
[
55.76958463,
12.64381079,
14.50693357
],
[
-31.39096839,
-2.35523771,
-15.53423986
],
[
-58.12062471,
-7.43865959,
-7.15284561
],
[
47.883229... | [] | null | null | null | null | null | null | 86.596912 | 40.086637 | null | CO_1633207547065602191290284 | 1633207547065602191290284475943121690629294225408389231475015151057040023564318052906883584374810759077232909052864004007850104624395596667770350998407452 | 11204188062035435667135832523096790542039619808412375865020444606566051428953863180169662678601547147875435680997589522245606001552124606229227628863362271 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.437505,
6.81344798,
2.26759998
],
[
4.48611099,
2.44517202,
2.42506699
],
[
1.41066701,
7.018648,
2.19940099
],
[
1.51717901,
2.26071898,
2.37100201
],
[
2.99760301,
4.610291,
0.01591998
],
[
2.940194,
9.28156899,
4.5606... | [
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_66"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7647472277860154964837335 | 7647472277860154964837335080217700675595283162409884113404139166474357811954941545352384281570378348888882119335569499282413698357292701455543926532960362 | 2025-04-16T18:56:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.80986 | [
[
-6.81334167,
-11.4180886,
-52.22079404
],
[
14.57126483,
37.75799325,
15.76882677
],
[
7.62892486,
-15.97982903,
25.77027728
],
[
-108.22905845,
92.41952018,
33.90041928
],
[
3.24594773,
43.11828799,
16.20055636
],
[
180.63388854,... | [] | null | null | null | null | null | null | 190.580773 | 81.115196 | null | CO_8007523097956152629133390 | 8007523097956152629133390307939592570081327805359537175951200886375370979192482323774488971283306495543761422562547851514537453076925086537814815320240388 | 11594270120441322274445443026909982405720166084889267396492473717194506437278661966288567001739503525011301702324948076814738744621373967335345078053099836 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.82515498,
3.44951101,
3.16958398
],
[
3.54835799,
2.57674998,
5.95533902
],
[
4.41424797,
2.266281,
1.495715
],
[
1.18386598,
2.11143601,
7.87423199
],
[
1.75528798,
0.48065101,
1.25248402
],
[
2.99780399,
0.36300702,
7.... | [
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_2259"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7644401285727261340520217 | 7644401285727261340520217049538693253924744510902614984910682404132725739105518762432454466439720831809346283869641418386757354176357396773363018046500849 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.349839 | [
[
3.07587385,
-17.98944812,
74.0622748
],
[
25.98596724,
20.78123591,
-70.6045414
],
[
43.00878121,
0.43407331,
-37.98901193
],
[
-80.66289309,
18.73201065,
58.51666603
],
[
-26.9533078,
-18.2921024,
-10.19713085
],
[
12.34788697,
... | [] | null | null | null | null | null | null | 101.398179 | 44.655561 | null | CO_6071282110345242032905858 | 6071282110345242032905858705050267734036110321613858970673083256790685103105293610085203135717934743586113644471805341390043707817639716037576705750757898 | 371857237491340860825747133094908052317512434119059909362852021352925850897130525500302074057247652530560134389395213585122322318964966444378559130674533 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.836837,
3.28775698,
3.46333699
],
[
3.32349798,
2.221789,
5.88588297
],
[
4.28573098,
2.10466,
1.47969601
],
[
0.93948901,
3.36334101,
7.78976699
],
[
2.00059,
0.35429401,
1.29654501
],
[
3.32785999,
5.20103702,
7.913871... | [
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_2747"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7649075388370798086467140 | 764907538837079808646714062101405071059840258749753180870833006860406426757059426379874591648002284313342923757402355685560856996233777121663387859962013 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.527801 | [
[
-49.1868562,
-58.06094606,
85.69004346
],
[
-116.77662964,
-12.64998152,
-98.51679422
],
[
-23.9697298,
-17.06877291,
-67.03360699
],
[
32.82414583,
6.8013428,
59.07767365
],
[
16.46319168,
-10.8799799,
-66.84984143
],
[
-6.999352... | [] | null | null | null | null | null | null | 153.304801 | 57.191612 | null | CO_2667807208189086595816062 | 266780720818908659581606274000432691966777733253610714751260382099700392089122024517524318095870857040023163129414095633974450725162656687218218021869763 | 3983684816806864052738106053493390747219188183334726570543110520611109869556690011950463165511077496990730918634401242125713659808847832353349823966124106 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.04586503,
3.26510301,
3.40600598
],
[
3.42443002,
2.26355802,
6.03159701
],
[
4.36984101,
2.24244601,
1.40099598
],
[
0.67883498,
3.33560302,
7.81241599
],
[
1.91403798,
0.31616002,
1.39796898
],
[
3.43442698,
4.98409398,
... | [
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_2560"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7657734930182959895835721 | 7657734930182959895835721633465129796565077775581954251178032906234220962491755092939445086866535478120575778983514606472816778380787631262435430753697881 | 2025-04-16T20:04:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.127977 | [
[
-9.03970706,
-3.90489702,
-11.18769932
],
[
-21.52393831,
-15.23637097,
6.36529667
],
[
8.82911733,
2.79667115,
-15.70487321
],
[
23.97704776,
-15.10665211,
10.09436188
],
[
1.33621511,
17.2853935,
31.63322346
],
[
9.09714676,
... | [] | null | null | null | null | null | null | 47.188505 | 24.307309 | null | CO_2317004143607618756909735 | 2317004143607618756909735216677769019798842468636887026623468827251412797760758227745206087741239452349517154521912399567844379947220869092230912598302289 | 905553412394868683498762510964956807950749902044379567476176033815978704929052492413289004079477866149878964962718582491277600505362496426862780067361649 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54429598,
7.03885802,
2.31773799
],
[
4.48410397,
2.31290501,
2.33855402
],
[
1.46341,
7.05887002,
2.33457302
],
[
1.402285,
2.33303798,
2.280442
],
[
2.97529898,
4.423091,
0.02236203
],
[
2.93133801,
0.06334098,
0.00132... | [
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_773"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7641088336407730877602267 | 7641088336407730877602267356497714719495824359836883001948818243257798206224361140054863865885385766611234723073613432230238542702127741990625404785773080 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.602692 | [
[
23.79226775,
-74.44605848,
27.29048218
],
[
-23.79226775,
74.44605848,
-27.29048218
],
[
-56.66746568,
-16.65289722,
17.09632444
],
[
56.66746568,
16.65289722,
-17.09632444
],
[
23.79226775,
-74.44605848,
-27.29048218
],
[
-23.792... | [] | null | null | null | null | null | null | 82.783199 | 57.141117 | null | CO_1198635206140353501315955 | 11986352061403535013159558583404561895016658617670638643526480932024729771337008754388554802145671305519673035511699276126410921183715080007621297821182375 | 9793746595792392027504649927545178049643391685237889684960105575771914793448031518364623996117251151777274436893026396907042424741420461538783599604982147 | [
[
5.62222182,
0,
0
],
[
2.03210553,
5.6281211,
0
],
[
0,
0,
10.22504315
]
] | [
[
3.24200894,
3.33521926,
3.7934181
],
[
4.41231862,
2.29290169,
6.43162516
],
[
5.67668572,
2.2929036,
1.31906271
],
[
1.97764186,
3.33521752,
8.90598066
],
[
2.22595631,
0.52115886,
1.3191037
],
[
5.42837126,
5.1069622,
8.... | [
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_3625"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7641521425513900682680304 | 7641521425513900682680304892322137028706693582199353683591379308814445619940706066660337234797599971823361959811825098192982725009048901551521830847129680 | 2025-04-16T20:16:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.150598 | [
[
-13.08806388,
-13.37783765,
79.95902705
],
[
-14.09392623,
3.02342227,
-68.17693338
],
[
27.91241391,
-23.88221961,
-38.40784033
],
[
-19.48383648,
29.03411459,
37.68907225
],
[
-37.74673617,
-13.10317572,
-40.9716808
],
[
16.9150... | [] | null | null | null | null | null | null | 98.186417 | 43.710258 | null | CO_5416300683033484498827888 | 5416300683033484498827888787273860550246597216662456211610917476389503812533180366648665530750502296819319679340533084306296504381371604230676596726444734 | 9166141179152797316519961388608173124594578510998730673211224270138159088954703145822621775709852002975609406849253881706777682165980689371618368835165863 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.979625,
3.19138899,
3.37928702
],
[
3.32247403,
2.33561899,
5.92067199
],
[
4.35966001,
2.13156999,
1.55185102
],
[
0.72295201,
3.41412001,
7.77805
],
[
2.04726999,
0.20535797,
1.434892
],
[
3.12629601,
5.19786402,
7.864... | [
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_2679"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7638169394688508103496324 | 763816939468850810349632403685566791123396329613040884858534462879793508534429303044020479352180205303486796438146401515463197607177256104797655661924683 | 2025-04-16T18:44:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.715254 | [
[
-37.38744656,
44.78617806,
69.06008027
],
[
-80.50167651,
-14.93333191,
17.08655773
],
[
-7.76293251,
9.15640581,
5.12590375
],
[
51.53724538,
-23.2377876,
-16.94334965
],
[
21.96488222,
-31.99796325,
26.37453631
],
[
0.77852374,
... | [] | null | null | null | null | null | null | 96.737064 | 49.340086 | null | CO_1234253997836823400663961 | 12342539978368234006639619057124442437860373277508511271164269240696877618100645861097351543318771053579737226888115226221598249787029165818514303121249955 | 3926457578519812430024429787182796464052951075849253393704633557477970134407781690664800959572331506668338099832590002488749271067122730285758535351821043 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54368198,
6.79159799,
2.23919702
],
[
4.53162801,
2.32179302,
2.16784102
],
[
1.57250502,
7.01120401,
2.55161602
],
[
1.56493498,
2.45687001,
2.207043
],
[
2.86109999,
4.60142897,
4.33731798
],
[
2.97288699,
9.11189201,
... | [
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_540"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7637422518502162888908369 | 7637422518502162888908369415967490223583420827796526883099619147696446173615102379667963236940235365252467952983897027874514130470975538264392415625213298 | 2025-04-16T16:32:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.453268 | [
[
-19.55626938,
21.62198502,
14.77105899
],
[
8.96926794,
0.58120609,
25.46248766
],
[
16.37872482,
-2.4890916,
-14.5164347
],
[
3.08756468,
-20.69949073,
-22.36097252
],
[
-14.98208927,
2.86665557,
-25.29398823
],
[
-43.35183951,
... | [] | null | null | null | null | null | null | 61.686321 | 39.013543 | null | CO_5462812117662398871496578 | 5462812117662398871496578317793499495401928698567609055941721865170718596564502752627770694723345240507269623219966829537726985357140320782059641278704421 | 11487121206561636276622747335260141645791598075012686186989196411891430691584049262867009070867768893691802936902002126656988206694207001807533581485694017 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82192199,
6.52872099,
1.20833201
],
[
3.75986802,
2.84285698,
1.22593102
],
[
0.00946402,
6.71893502,
1.26747302
],
[
-0.044481,
2.94239998,
1.12803301
],
[
5.68197923,
2.88986522,
3.68265683
],
[
5.7628472,
-0.93913875,
... | [
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_5950"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7628742623489607728469998 | 762874262348960772846999831018007032520878424457034451389921535121520741051247501282650748772858755505239701911011402130977391312350364505100598831220063 | 2025-04-16T17:07:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.949001 | [
[
8.08874477,
-69.68409014,
12.2880962
],
[
-8.08874477,
69.68409014,
-12.2880962
],
[
-31.39770592,
-37.1011708,
18.12355372
],
[
31.39770592,
37.1011708,
-18.12355372
],
[
8.08874477,
-69.68409014,
-12.2880962
],
[
-8.08874477,
... | [] | null | null | null | null | null | null | 119.848694 | 77.022733 | null | CO_3870620574140907854922776 | 3870620574140907854922776195515283552208993461414028912226650205312690410723457590782705710119068718051402903612472944544569546772379630454321339871395897 | 2846548901238647860296471794453164328922873008692873811140306753577565574632912068388472540505068715043726525426076179112786662043290657209373806866496813 | [
[
6.3753845,
0,
0
],
[
3.19312695,
5.98704821,
0
],
[
0,
0,
11.80782253
]
] | [
[
4.20301435,
3.54791923,
4.38061796
],
[
5.36549727,
2.43912913,
7.4272047
],
[
6.79924153,
2.43913127,
1.52324619
],
[
2.7692703,
3.54791737,
10.28457653
],
[
2.60645112,
0.55439532,
1.52329356
],
[
6.96206063,
5.43265327,
... | [
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_3291"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7634492151505754147558842 | 7634492151505754147558842061169397594663582245638958282178491603889024662998397220653563054246389165930540656380902159110689183745875951786982490400736554 | 2025-04-16T20:04:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.589032 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-116.5961591,
54.34466313,
62.73944129
],
[
116.5961591,
-54.34466313,
-62.73944129
],
[
116.61467862,
-54.34289983,
62.75952765
],
[
-116.61467862,
54.34289983,
-62.75952765
]
] | [] | null | null | null | null | null | null | 143.146402 | 95.423193 | null | CO_9726999238471797935045272 | 9726999238471797935045272263839535569568433155943491283983637612618537818363475326802571536961090982043624582754562136349490209128920787388143789374860907 | 9498311718323304640742695792579985636249866418734427259046547036987303692940523499919720137607217064708430817125260340013733563306688761390556214013456115 | [
[
2.90648292,
0,
0
],
[
1.54654497,
4.28337763,
0
],
[
-0.00001005,
-0.00006034,
4.62757071
]
] | [
[
2.22650891,
2.14165859,
2.31378535
],
[
0,
0,
0
],
[
1.75463831,
0.83475544,
0.90184539
],
[
2.69837952,
3.44856174,
3.72572537
],
[
0.47186638,
1.30687876,
3.21563166
],
[
1.07466863,
2.97643841,
1.4119391
]
] | [
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_1245"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7635576361626133069068249 | 7635576361626133069068249177347038630880937872053248803475973978742384288226197159299675583699786638038779133037172122005606545350212232710255973921527767 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -78,964.721513 | [
[
1.35884138,
-2.88298485,
1.12484904
],
[
4.55280611,
-0.06530379,
1.74648689
],
[
-1.33587225,
1.74927851,
-1.64151407
],
[
-2.01638439,
1.03271428,
1.8119447
],
[
0.28504444,
1.46394019,
-1.8009396
],
[
-0.53449856,
-3.248704... | [] | null | null | null | null | null | null | 6.465846 | 2.751596 | null | CO_9314947265811563941316475 | 931494726581156394131647587955435786221914660173353052721066335272388397137125294851866993432511146530908044637021733596637649677143541407068242392791325 | 7604251475136817251201118318232667639460657375242534701937830566149346668873550509862754266268469341700771476129542325404522647144589291807803416487972682 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.16743645,
8.69763732,
3.27338052
],
[
7.03484174,
3.30721494,
3.42526522
],
[
1.82242926,
8.76327732,
3.47647265
],
[
1.84175547,
3.40110344,
3.50173387
],
[
8.3593811,
7.68765119,
5.76167941
],
[
8.52234936,
2.22484911,
... | [
true,
true,
true
] | O62Ti32 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 94 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7497"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7635096463156973462107145 | 7635096463156973462107145052808812241061308069586970843928642946398024196473975187580107096453903737069018595836110143173685688685925002960673044166158847 | 2025-04-16T16:31:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.435871 | [
[
-22.3471056,
39.85540906,
4.96903202
],
[
25.12030421,
-32.84070613,
46.95850382
],
[
17.70835668,
-50.80451976,
-1.28675107
],
[
-42.48825434,
57.99820286,
33.25211834
],
[
47.829386,
-18.07259958,
81.18173395
],
[
-37.625021,
... | [] | null | null | null | null | null | null | 154.081274 | 59.404535 | null | CO_1110857050049069094931303 | 11108570500490690949313038935078608482001685586135994755552968007766084417206189291856757068540722876663934588586020706477003326677168290721106639844250798 | 4893584817056952291940308708200994827359491646817025305241725259984848360430024133788447308876608235816986827620448624599531345163483521502868837964162039 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84417199,
6.56070901,
1.27758703
],
[
3.63810698,
2.92208698,
1.13244402
],
[
0.01555898,
6.52350801,
1.200855
],
[
0.03814601,
2.74936898,
1.10409298
],
[
5.64218224,
2.84906825,
3.5070928
],
[
5.80269821,
-1.08023577,
... | [
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_4760"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7636802918805802577544180 | 7636802918805802577544180725233405837453558796542553210282526310789235092138385235191831364209951349495392601371034927988127102731787369609386733190725157 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.069544 | [
[
81.51736191,
-110.3017353,
31.88225772
],
[
-81.51736191,
110.3017353,
-31.88225772
],
[
-174.21613349,
21.83181202,
42.98674979
],
[
174.21613349,
-21.83181202,
-42.98674979
],
[
81.51736191,
-110.3017353,
-31.88225772
],
[
-81.5... | [] | null | null | null | null | null | null | 180.764349 | 84.199003 | null | CO_1098298064565232939810152 | 10982980645652329398101525466248531253110922393066938621860348053963673218828296469991698194816684537057732915071679078453752455476587649592373606123729546 | 8309688470724568219311486476368929160814947941539796505534940797820388683043674229237408161436368081778826990884184855171080134012243375924073373358674977 | [
[
5.25210084,
0,
0
],
[
2.3942371,
5.05111412,
0
],
[
0,
0,
9.65985464
]
] | [
[
3.32245658,
2.99328552,
3.58373715
],
[
4.32388118,
2.05782853,
6.07611754
],
[
5.50501282,
2.05783024,
1.24615161
],
[
2.14132503,
2.99328401,
8.41370324
],
[
2.12533815,
0.46772854,
1.24619033
],
[
5.52099964,
4.58338566,
... | [
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_3481"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7657531716234338042374772 | 7657531716234338042374772212749045373109553952585288045788490477542480596637009364245817279915757284156710860543811395316766449509162747196015255815152479 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.213767 | [
[
-4.42894315,
14.94051708,
59.63244769
],
[
58.90282145,
19.86911025,
-76.24948873
],
[
26.93408186,
7.62661598,
-43.55890292
],
[
-80.42770427,
9.98916511,
45.47647813
],
[
-4.34938087,
-26.24821779,
-59.08361362
],
[
-1.60482523,... | [] | null | null | null | null | null | null | 98.378394 | 45.943445 | null | CO_4923937840919218089218938 | 4923937840919218089218938647190390899522568619305996659810468444307842537154153300122676732900903294252373094171189804843784800478017283439512052871212961 | 4227040452168407762651941611630788162957788509237138321996446242907429567148237456651179629530521714777414150473426229303482194577302195061694648407260762 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.84404201,
3.11332598,
3.43116201
],
[
3.24025798,
2.26777598,
5.93635003
],
[
4.39421401,
2.01038401,
1.41553401
],
[
0.93219901,
3.39812102,
7.69141998
],
[
2.05006902,
0.264434,
1.45243402
],
[
3.18457202,
5.31010098,
... | [
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_2696"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7657524107854383183604928 | 7657524107854383183604928488038688665943689885921115726619582763308686235669336160946751922803801858553689508877662511302059862051852881076605348653070195 | 2025-04-16T19:57:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.811531 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-87.89879194,
44.65077829,
48.00085202
],
[
87.89879194,
-44.65077829,
-48.00085202
],
[
87.90338168,
-44.65296799,
47.99466742
],
[
-87.90338168,
44.65296799,
-47.99466742
]
] | [] | null | null | null | null | null | null | 109.655735 | 73.103202 | null | CO_5757391597323930031496123 | 5757391597323930031496123017950003701228111066010276845965252617688695074873578842845035368418174428099194281432934178071714848472895508271611524773959002 | 1524273535959193361017321624345905785674721557351095248544236218881148631955074918331869896098647292979827828550973618203820618022157835858696914287764483 | [
[
3.01043935,
0,
0
],
[
1.81419512,
4.35406798,
0
],
[
-0.00001157,
-0.00006267,
4.81802893
]
] | [
[
2.41231137,
2.17700251,
2.40901441
],
[
0,
0,
0
],
[
1.85877725,
0.8485314,
0.93896285
],
[
2.96584548,
3.50547362,
3.87906592
],
[
0.55352916,
1.32844581,
3.34797832
],
[
1.26065437,
3.02555939,
1.4700505
]
] | [
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_1090"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7654652560238027956012235 | 7654652560238027956012235569538652494964441622326089593149505244193220159892450203525194699559055029270096089636750027948460292572133793852502343828419194 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.510925 | [
[
-56.25801241,
61.09737456,
-10.751814
],
[
-91.14029687,
6.3849003,
-13.35211228
],
[
31.09565328,
44.05366932,
-62.80291185
],
[
108.06488971,
10.45242699,
-32.22533697
],
[
-95.52323917,
-0.79404865,
-6.70380005
],
[
-9.22895083... | [] | null | null | null | null | null | null | 113.25081 | 57.674879 | null | CO_7660511304866285656493468 | 7660511304866285656493468717368528386379158203211902632012106129482874213819194886180964127379870911537951131024713378237930200517269436824002032780123443 | 5613299881094324981694320609468933422436740510974862299728662142908676789854788875306469706493241181172289472439977429588018658591932803210734065301095625 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48420399,
7.029794,
2.14298699
],
[
4.59053602,
2.24614703,
2.34653602
],
[
1.46498901,
6.81544002,
2.483284
],
[
1.33189802,
2.39066602,
2.421886
],
[
3.12678502,
4.62267401,
0.425443
],
[
2.90781602,
0.08317201,
4.4466... | [
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_890"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7654111493344531449564098 | 7654111493344531449564098072721262701278120070676156252663151287404939481391901744702947449827904148167366525699940615831185264546895164735697562024471226 | 2025-04-16T16:04:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.182017 | [
[
35.15708625,
9.56241684,
68.83279037
],
[
68.88061737,
61.60306932,
-98.76607337
],
[
31.82216627,
33.10860958,
-40.24025643
],
[
-53.36989223,
28.22959255,
21.95470952
],
[
-5.21608637,
9.1206125,
-36.96796753
],
[
18.20679607,
... | [] | null | null | null | null | null | null | 135.256108 | 57.099383 | null | CO_3009925281408638079756177 | 3009925281408638079756177095149014479185006418271038332847585950898849255338500288123432117137857772478821586286969309765031779184178631384949709696812873 | 2408116455128749993215691793078851100358615583385808875387494239415675390647884263283427560145867310320126658903827761430178006468531397192545714367852498 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.94453197,
3.14182799,
3.38270699
],
[
3.172586,
2.21180199,
6.01280201
],
[
4.34758,
2.15151902,
1.401264
],
[
0.75933803,
3.38485402,
7.86985601
],
[
2.05102202,
0.16769997,
1.39205701
],
[
3.37567301,
5.026945,
7.99624... | [
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_2556"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7653074252975143041807276 | 7653074252975143041807276643030122630324940523349980462759650388393053153495612524724756193062080666329775821556667391623362877220795915387048944925796073 | 2025-04-16T15:45:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.901933 | [
[
-8.71437753,
54.1361235,
-10.19829223
],
[
45.85329352,
-41.04739512,
-5.97116532
],
[
46.66688974,
2.7831822,
-1.49187648
],
[
10.18022768,
37.91462008,
13.71749562
],
[
-48.37428829,
-10.67703711,
22.64755604
],
[
63.79439707,
... | [] | null | null | null | null | null | null | 107.919205 | 50.216933 | null | CO_1142937734956904842638763 | 11429377349569048426387639403598743648264245436281731701720052887770172881009449455491251629102028017216165758850154007288304436786719847321345504015448290 | 7141536899749192645320375961913598074354431923157889203306971245378454483006799098588591088681618583399480151300305088964280969166631334688363938758805081 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47496,
6.66198602,
2.44655698
],
[
4.40085799,
2.51947798,
2.14427601
],
[
1.49403502,
7.21423201,
2.419843
],
[
1.55266998,
2.27443102,
2.171167
],
[
3.05349302,
4.57589802,
4.502718
],
[
2.92175101,
0.14173102,
0.13507... | [
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_425"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7659518688676549930377322 | 7659518688676549930377322170531422304677022535844309771103269550742082774373015656797710805629373006330309616901318720321826925794605603968570831150798624 | 2025-04-16T17:17:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.665659 | [
[
-25.95502953,
-53.79431067,
-4.64929252
],
[
22.41308804,
99.41274434,
4.09942306
],
[
25.75587184,
-9.05307003,
24.04548603
],
[
-54.08241965,
-1.15163103,
-27.87671856
],
[
74.6409203,
-14.52064648,
8.22521504
],
[
-35.61254744,... | [] | null | null | null | null | null | null | 101.990419 | 49.724088 | null | CO_7775394709558389264840339 | 7775394709558389264840339949532411421221815406406347239264041871200911501297735218877820556353092279015920163266132870492617510847336707164317313741834138 | 6477193748219914756490217435772352573042057433364474939705058384515061166931779020097433629995671617621493289259978687985029617372235685410757876715265177 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.88966202,
6.82874703,
1.092474
],
[
3.704881,
2.77993801,
1.27847498
],
[
0.00856801,
6.73244799,
0.90769202
],
[
-0.07288797,
2.98153502,
1.31963799
],
[
5.50734121,
2.7853362,
3.6302388
],
[
-1.29259978,
-0.93893978,
3... | [
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_5889"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7659828916381827609495162 | 7659828916381827609495162675463505029227671070364890077415318419579812503042697126268051396245316773440172056817411721307309920324536804657588236010355632 | 2025-04-16T15:43:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.008382 | [
[
39.21857528,
-65.6186971,
80.28368501
],
[
33.33307303,
47.76732853,
-6.95788583
],
[
-85.3301941,
38.36342074,
-1.54544046
],
[
-32.47402155,
-24.65897325,
-76.23499921
],
[
-74.47393192,
-21.7565524,
-45.04610585
],
[
-9.7297619... | [] | null | null | null | null | null | null | 110.857477 | 62.46206 | null | CO_4411853263581710443772316 | 4411853263581710443772316375605257538298864928785438281859731293779786133596508362613793132247138347095952915965834764346338127524302085702133822897989758 | 2117129501404056154557681979019839070884520416176714069735407118764987746586873326218927164256875247993051317634051410681360974499258813334508822850624694 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.765061,
6.66503303,
1.10668299
],
[
3.75706201,
2.68528799,
1.16491799
],
[
0.04629798,
6.69276599,
1.237511
],
[
-0.04065499,
2.90031002,
1.344605
],
[
5.78560023,
2.90870922,
3.7231418
],
[
5.69991622,
-0.87491478,
3.7... | [
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_5096"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314757303351212236356281 | 13147573033512122363562818470816296941336810873313602361775390170713834497274245706063357304212939792193077424384090004130876248693181508996484101354894417 | 2025-04-16T15:14:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.233239 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
2.61202421,
-0.18556369
],
[
0,
-2.61202421,
0.18556369
],
[
0,
-2.61351431,
-0.18191165
],
[
0,
2.61351431,
0.18191165
]
] | [] | null | null | null | null | null | null | 2.619838 | 1.746148 | null | CO_1289511799761505107136215 | 12895117997615051071362152726330059458789944262260044428077041949606868004014313944889549324862355770823889585387551458259625161200099359298585432371881889 | 7556849109335741668611244165655190412412495082258997785789896567326128354533125052466371914017510971276939348172230737190449601037003766781349335169104458 | [
[
3.08400169,
0,
0
],
[
0,
4.37196209,
0
],
[
0,
-0.0000598,
4.61359903
]
] | [
[
1.54200085,
2.18595099,
2.30679951
],
[
0,
0,
0
],
[
1.54200085,
0.8520193,
0.89912249
],
[
1.54200085,
3.51988262,
3.71447649
],
[
0,
1.33390746,
3.20592294
],
[
0,
3.03799452,
1.40767604
]
] | [
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_1704"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314864360208846844321815 | 13148643602088468443218159885614786643252903212523557557539293143096584552563369413309216480524780535371812081270330493590379415476247370842784431541790250 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.443597 | [
[
18.66296394,
-42.52370479,
22.68249573
],
[
-18.66296394,
42.52370479,
-22.68249573
],
[
-33.8346118,
-12.1052893,
12.94437306
],
[
33.8346118,
12.1052893,
-12.94437306
],
[
18.68067855,
-42.52587353,
-22.86885018
],
[
-18.6806785... | [] | null | null | null | null | null | null | 51.772599 | 31.170461 | null | CO_4664836887094969494498943 | 4664836887094969494498943971627811316921235823073033500157759423218139280564690871215964765738542211939948494855696812513984563977379580166030226640891814 | 10176569913128421070781944168335994528879042001549964277069166213945500076426026080593835307165120346562266282820906768415891676880244108910782685638639335 | [
[
5.35761686,
0,
0
],
[
1.1291615,
5.58920545,
0
],
[
0,
0,
9.63773996
]
] | [
[
2.6110184,
3.31215797,
3.57553291
],
[
3.8757597,
2.27704761,
6.06220743
],
[
5.08062009,
2.27704961,
1.24329875
],
[
1.40615803,
3.31215619,
8.39444169
],
[
2.04643778,
0.51755546,
1.2433374
],
[
4.44034033,
5.07165029,
8... | [
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_2997"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1315654877537220696971841 | 13156548775372206969718418579232465998335064161355014307121017334757653070167795559928382850666543407921194826311196621135949532353836229820680017868824045 | 2025-04-16T18:14:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.1586 | [
[
30.69177618,
25.29870369,
-69.38238716
],
[
37.20540891,
-26.50510906,
8.88753691
],
[
-31.54179538,
13.19851489,
17.09738786
],
[
-15.87584262,
12.81934164,
29.37338752
],
[
0.72125874,
35.96533027,
-38.08733837
],
[
-13.92250919... | [] | null | null | null | null | null | null | 79.974528 | 36.231252 | null | CO_3711530923923319395465333 | 3711530923923319395465333642304510136475635782857571528136089675196533880812895280164815371090734776565726883728314260632206121782200823331101221330270328 | 1415656298229967963231547420273421254055165831401496590755129381486191855109000499431182770822260047368683851697250688456713041493158115955394058247433210 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.64032201,
6.64527302,
1.39816101
],
[
3.850023,
2.95724499,
1.22791501
],
[
0.078596,
6.526572,
0.96805098
],
[
0.16986198,
2.68836902,
1.04586502
],
[
5.82635323,
2.77827021,
3.54999183
],
[
5.96797424,
-0.95521579,
3.5... | [
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_5803"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1315844691042873553498594 | 1315844691042873553498594741210044970604236053232015721936878583053975094743535296473798868489354560235217628710488021816381069645956920920391769211347844 | 2025-04-16T21:12:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,901.304638 | [
[
-10.06219258,
-51.63143705,
13.58532801
],
[
10.06219258,
51.63143705,
-13.58532801
],
[
4.86251277,
-24.02928954,
-0.6986605
],
[
-4.86251277,
24.02928954,
0.6986605
],
[
-10.06219258,
-51.63143705,
-13.58532801
],
[
10.06219258,... | [] | null | null | null | null | null | null | 89.6311 | 58.509923 | null | CO_6092492626867189046644713 | 6092492626867189046644713628841331372149202161898720152750315002354320847387433326891664389660968341501129856352035706332947921114821400283137465491011450 | 13390237057499755273898355910858222791107257389344819218762136637828902947436086765360413400252297801674559982591395706791937824717309059656862871044971681 | [
[
6.7519206,
0,
0
],
[
2.4404258,
6.75900525,
0
],
[
0,
0,
12.27960789
]
] | [
[
3.89344064,
4.00538014,
4.55564697
],
[
5.298906,
2.75362492,
7.72396106
],
[
6.81732818,
2.75362722,
1.58410802
],
[
2.3750185,
4.00537805,
10.69550014
],
[
2.67322791,
0.6258777,
1.58415725
],
[
6.51911876,
6.1331275,
10... | [
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_3620"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1315774137870187532845228 | 13157741378701875328452287587425012447340205329839247710765314571519763945181328362409888144990088402268154767713976593354147615126256085914741855159506438 | 2025-04-16T16:21:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.474771 | [
[
-0.41097139,
9.12653833,
-38.23415659
],
[
42.7045669,
29.50957125,
29.49268903
],
[
21.36100796,
-70.41815211,
-86.61481153
],
[
-50.44332018,
0.11303964,
-50.83990028
],
[
-11.35226018,
-7.03700729,
-13.4071035
],
[
-120.2997509... | [] | null | null | null | null | null | null | 123.774919 | 62.772285 | null | CO_2307559391521143024981723 | 2307559391521143024981723184807342276431524348030476487239351218661936438806336256838569591887308581096597002350843729494778731698150470458973171578144917 | 2626890348938246170890051272742808726496497808239597068156154136688234546685119921960573708345616561671920625518447514833557423469434880682717519461916763 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.24583001,
6.55710701,
1.31921698
],
[
3.42408701,
2.62255498,
1.21895101
],
[
0.06407802,
6.96262998,
1.04702497
],
[
-0.37148899,
2.86740202,
1.04432299
],
[
5.61713623,
2.97126221,
3.55672979
],
[
-0.93348777,
-0.53143779,... | [
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_5684"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1315751410384952412044842 | 13157514103849524120448426325075987419689960609553506425728931493150347459941199141186404266086945554013545606499085987804014511869393209512846375961939754 | 2025-04-16T17:11:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.108102 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-22.37842128,
13.07404321,
8.15306895
],
[
22.37842128,
-13.07404321,
-8.15306895
],
[
22.38055519,
-13.05294214,
8.12870088
],
[
-22.38055519,
13.05294214,
-8.12870088
]
] | [] | null | null | null | null | null | null | 27.169779 | 18.107955 | null | CO_1060795599177450603596457 | 10607955991774506035964570467256835256341392087580726903896297211773572211659067687488883048061071692520443931286839082583843922123286677348022654692953019 | 642598483897888907975254061212949493515089119464102839095961789842563342178302827253327786234414107318291377101687038310237928595069178736936936607263200 | [
[
3.09000373,
0,
0
],
[
1.42050992,
4.62849621,
0
],
[
-0.00000946,
-0.00006345,
4.89821682
]
] | [
[
2.25525216,
2.31421643,
2.44910841
],
[
0,
0,
0
],
[
1.82183649,
0.90201347,
0.9545903
],
[
2.68866787,
3.72641938,
3.94362647
],
[
0.43341178,
1.41217727,
3.4036998
],
[
0.98708888,
3.21625535,
1.49451703
]
] | [
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_1352"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1312974774660083903949905 | 13129747746600839039499056852521544556924654607008969411760810191206074028098716106253844381933931032696245002413040030935268490947173741031440291438475880 | 2025-04-16T20:22:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.070865 | [
[
-0.07281087,
-0.03083295,
88.30311694
],
[
0.07281087,
0.03083295,
-88.30311694
],
[
0.00457559,
0.015406,
-19.10956074
],
[
-0.00457559,
-0.015406,
19.10956074
],
[
-0.06113392,
-0.00977379,
-43.4208933
],
[
0.06113392,
0.009... | [] | null | null | null | null | null | null | 88.303152 | 50.277886 | null | CO_1120408819446608579148606 | 11204088194466085791486061777047252130086358986931673515846241890762356792946888187020632897242054662890502432462530069202079029060568721720785222250120894 | 8899341779482232782455493644875802558912593806277927691374299125881729828237592368572059602057879415083748007110858910273351320520421777331605967879469764 | [
[
4.47630556,
0,
0
],
[
-0.00000834,
3.66243161,
0
],
[
-2.23818265,
-1.83125766,
5.24587791
]
] | [
[
-0.00019428,
2.74696021,
1.31146962
],
[
2.23830886,
-0.91578648,
3.93440846
],
[
0.00004618,
0.91560019,
0.85451071
],
[
2.23806828,
0.91557342,
4.39136743
],
[
-0.00002165,
-0.91559186,
3.47744955
],
[
2.238136,
2.74676548,
... | [
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_7003"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313151025972753065217856 | 13131510259727530652178565286896920306619549427859924091264238181640009700086790403191840502798354192844432759016501185912644252520449518402948899576691723 | 2025-04-16T16:50:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.444891 | [
[
26.81470361,
-25.72241544,
-12.81653615
],
[
-20.55006322,
21.29354223,
49.35732166
],
[
-14.67099048,
-11.21072423,
-12.08821823
],
[
32.95061156,
10.49467783,
-13.75460406
],
[
33.17341676,
-11.23316165,
19.18249732
],
[
51.4907... | [] | null | null | null | null | null | null | 80.297323 | 42.03527 | null | CO_2333140578886023921796737 | 2333140578886023921796737320905460502770880948596129054476925541105410628853381546426975904212078309357992851548777813478573249035031930553994811490705279 | 10450594128548504142723059017787787190210167678890843388238418767065820234177547370083696752176117239847964453791482214964985988328303879533195496872110733 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74625801,
6.62924302,
1.22900898
],
[
3.73068802,
2.87830598,
1.13647598
],
[
0.04670698,
6.690248,
1.25052802
],
[
-0.10199198,
2.866806,
1.21159598
],
[
5.66871424,
2.9245612,
3.63011281
],
[
5.70188725,
-0.97280977,
3... | [
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_5389"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313111858949551301441619 | 13131118589495513014416192555396455045498367666523201751000024506928740231407574421232501727904900880690728312019909000197304946121619149460957179883001907 | 2025-04-16T16:28:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.412204 | [
[
74.05789513,
-114.73812974,
27.17183836
],
[
-74.05789513,
114.73812974,
-27.17183836
],
[
-160.10160307,
11.90602657,
37.89284036
],
[
160.10160307,
-11.90602657,
-37.89284036
],
[
74.05789513,
-114.73812974,
-27.17183836
],
[
-7... | [] | null | null | null | null | null | null | 164.954976 | 81.61847 | null | CO_1333898256877176677429259 | 13338982568771766774292598643203959926757349853963397766039014303076017942595834206808908837967913980027838552390964846299811883802133755985544571742048050 | 10332714116650635800313979668264054957409881492317516803890131588757122793333377715307973658604042917086412567661124235975410792094057311087828303632471885 | [
[
5.44175079,
0,
0
],
[
2.72551422,
5.11028383,
0
],
[
0,
0,
10.0786435
]
] | [
[
3.58751016,
3.02834947,
3.73910487
],
[
4.579755,
2.08193449,
6.33953874
],
[
5.8035367,
2.08193631,
1.30017667
],
[
2.36372862,
3.02834788,
8.778467
],
[
2.22475326,
0.47320772,
1.30021709
],
[
5.942512,
4.63707643,
8.778... | [
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_3294"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313520294717000376269833 | 13135202947170003762698335820785324091963399875674593956636775235640270637638632347793670746969332971923217460152465995620862903650613999573509487943824816 | 2025-04-16T16:23:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.145197 | [
[
-35.51519354,
8.24402818,
2.23960238
],
[
13.67674194,
5.22069679,
37.25626536
],
[
-4.80423333,
-9.65471242,
-18.72758907
],
[
34.24414208,
-5.20657844,
-9.37234748
],
[
6.63094728,
24.16641751,
-13.87373768
],
[
5.58054615,
... | [] | null | null | null | null | null | null | 101.612133 | 36.838784 | null | CO_1081883025018496930046302 | 10818830250184969300463023219618775677243317581066152599754712665092538813206949131904131723282299629903864810772284991176974788173651188297040224255543846 | 11864298225730120998740071010229882166657742417694526520939091431594148178118297349036784726298450704321896850053415061665067021124237002956098286968702493 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.09025845,
4.79080146,
6.03630261
],
[
3.70014502,
6.85739102,
1.15575402
],
[
1.94272044,
0.77438746,
6.0870596
],
[
3.66909798,
2.87586398,
1.29360099
],
[
-1.74570055,
4.76086548,
6.09386964
],
[
-0.03739701,
6.69086,
... | [
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_7589"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313226148721058193271584 | 13132261487210581932715843120860919218988316899994232661065719563509444846078397340415999799149397603980686682471419841328943683425635637305635804498974316 | 2025-04-16T15:09:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.488336 | [
[
16.80746714,
42.15571868,
14.59145622
],
[
38.46966705,
35.40684133,
-4.3470932
],
[
-19.80697577,
28.81678759,
7.2630588
],
[
-23.34893822,
23.70999086,
-8.24592427
],
[
-0.70192777,
-37.5736538,
-37.69983272
],
[
-2.27338069,
... | [] | null | null | null | null | null | null | 75.064832 | 36.003703 | null | CO_3732113093441879966395945 | 3732113093441879966395945666792454171022644444064896689939207329251140614053697682129316917729672795707570877760372415821414631310531515322964553502509197 | 8846263284713187656152234132778108213076376586117711089819407231005946483432915621474392418064404239501927742434047989919917595423483338583893727175656994 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.51067301,
7.02001698,
2.16225201
],
[
4.47053698,
2.27532501,
2.37988202
],
[
1.46476501,
7.01567,
2.27263399
],
[
1.49699899,
2.25768801,
2.30940397
],
[
2.98682801,
4.51216698,
0.266585
],
[
2.98458599,
9.23637,
4.4705... | [
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_949"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313246709724770401052952 | 13132467097247704010529523999080801790914839944614564654177262022594860058490076858637284683471938305829993707873138581300077031910133778324509865482887457 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.14989 | [
[
30.50496729,
1.57776351,
-2.98405393
],
[
12.08437027,
-5.23969905,
2.13735804
],
[
-42.90142277,
-10.10843153,
-17.01279528
],
[
-29.74809021,
12.11776354,
13.79675014
],
[
-13.64339058,
-0.55215739,
-1.51746906
],
[
-3.56297943,... | [] | null | null | null | null | null | null | 47.24561 | 27.599198 | null | CO_4017777071217930801253343 | 4017777071217930801253343343570083017342601487092534775817113491068341528335185013270910430195716242790146250153708344982435431569706486040034155267377549 | 1238277787240254559150158205678665146290909353494670817584479365318726350894838935724317655592777351591380815473842762223856606610697428079627069222364376 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84674898,
6.62085302,
1.24597398
],
[
3.75481898,
2.90614499,
1.252246
],
[
0.12677399,
6.620167,
1.21932302
],
[
0.008828,
2.82884198,
1.06106002
],
[
5.56384925,
2.84503221,
3.66360682
],
[
5.68173824,
-1.01993576,
3.6... | [
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_6099"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313761687870046631636781 | 13137616878700466316367819122706885773549247031840528133653333979178030605260852903322085000719301735859751251928436964334142035700690089365717916538814151 | 2025-04-16T15:42:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.957199 | [
[
0.05580974,
-0.06008437,
0.01887599
],
[
-0.05580974,
0.06008437,
-0.01887599
],
[
0.02302491,
0.11483069,
67.87537054
],
[
-0.02302491,
-0.11483069,
-67.87537054
],
[
0.11492865,
0.02198952,
67.90426549
],
[
-0.11492865,
-0.0... | [] | null | null | null | null | null | null | 67.904366 | 45.287996 | null | CO_3200780166309685342452927 | 3200780166309685342452927583944697171785679088699714319127626471745624425112061006353010315429339595541587250902557349323388667969276374320495722610252971 | 13155975590268714908445835719445616883531211691266106354574356157304672532893655778436177317811457463236252614298945361438532676088707863164693280022735457 | [
[
3.42390277,
0,
0
],
[
0.17108089,
3.41962593,
0
],
[
-1.79752222,
-1.70984188,
4.37102848
]
] | [
[
0.12817235,
2.5648493,
1.092757
],
[
1.66928864,
-0.85506566,
3.27827124
],
[
0.04280624,
0.85490089,
0.7120048
],
[
1.75465461,
0.85488265,
3.65902349
],
[
-0.04278935,
-0.85488483,
2.89751904
],
[
1.8402502,
2.56466832,
... | [
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_6457"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1313898685460716375572722 | 13138986854607163755727220957750116185444449606887761876874074117890952147148734378273969559608378863140273832001660731675672256590306714889601009670716755 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.618972 | [
[
37.03923225,
-4.2079222,
-9.93624468
],
[
11.81960104,
5.18766027,
-7.165537
],
[
-24.84300467,
-27.77918261,
20.49821328
],
[
-8.40224334,
19.02889993,
-7.14956419
],
[
5.83314183,
-6.91201097,
7.24772981
],
[
14.91875151,
3.... | [] | null | null | null | null | null | null | 53.930683 | 24.999157 | null | CO_1272944503644694777983873 | 12729445036446947779838735475214650271583392431108610018145821269813223675992881868007499906012324002257910901113850119872551924666623708555425631455064202 | 11920729737234730306855725844266257196855913421401930607600279724682776186122476395171945182676778863191801571833882567477629347583722036065468543944235792 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79384898,
6.74637799,
1.15005102
],
[
3.79866502,
2.86171998,
1.20408102
],
[
-0.03353603,
6.65384701,
1.20567999
],
[
-0.033842,
2.77704902,
1.27226102
],
[
5.6377162,
2.82088025,
3.68473083
],
[
5.66432022,
-0.95533179,
... | [
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_4911"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314078587798276975821712 | 13140785877982769758217128441525562963570642584018477276092515962006998515407934823627054640849837588080628152494682545904349346531405601233408765787437693 | 2025-04-16T17:06:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.450321 | [
[
21.22399863,
-26.67109688,
-9.70870307
],
[
-11.05348868,
26.51899666,
-0.51867296
],
[
-11.87121995,
7.69696421,
-22.68967409
],
[
14.23114536,
-60.57332136,
33.82267607
],
[
-31.60816259,
-11.76370722,
-5.21698189
],
[
17.876884... | [] | null | null | null | null | null | null | 70.821086 | 34.269035 | null | CO_1067290421615179663347072 | 10672904216151796633470727543005585477315089158501137737706974038454986287773350825284669176579504220055210878777345510286340865635344687027249259294038502 | 6638546696821897600861539951773124801295720478139272520076025420587823952488272468058189791721054013814933919384356344488137509591260271083996199635964392 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.41779097,
7.16713402,
6.94394399
],
[
4.43015298,
6.76070198,
2.432243
],
[
4.446558,
2.18789398,
7.12252999
],
[
4.23684098,
2.734763,
2.01099299
],
[
1.50816299,
6.88143699,
7.007057
],
[
1.44670599,
7.08564702,
2.2545... | [
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_7376"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314376785758085380703745 | 13143767857580853807037456398319009437885171170493264660469207681850942018852220447869213019556404568610253269345484490385419080281058289468366572666644893 | 2025-04-16T20:56:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,920.887781 | [
[
15.51548958,
-13.87676005,
37.78716794
],
[
-15.51548958,
13.87676005,
-37.78716794
],
[
15.49013483,
13.87643134,
-37.8065966
],
[
-15.49013483,
-13.87643134,
37.8065966
],
[
15.53085367,
-14.70740638,
-37.81047259
],
[
-15.53085... | [] | null | null | null | null | null | null | 57.719379 | 51.241303 | null | CO_1843857704086773941480366 | 1843857704086773941480366129339615797040531304822204451074671306506792722144410922678640003413148366009910602060165983928901308720389432572221526899911020 | 9692839787731072249258712858298978614034431368072379308801199761540765596172994288548659205652778005644779305245924228542670080960903210417441730300891441 | [
[
7.42202922,
0,
0
],
[
0.00002921,
5.26618894,
0
],
[
0,
0,
11.53107668
]
] | [
[
2.69014604,
3.12073867,
4.2779472
],
[
4.73191251,
2.14545027,
7.25312961
],
[
6.4010327,
2.14545211,
1.4875451
],
[
1.02102585,
3.12073709,
10.04353177
],
[
2.69013144,
0.48764433,
1.48759133
],
[
4.73192712,
4.7785448,
1... | [
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_4421"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314202823997370012686944 | 1314202823997370012686944603407161285153887750151574949825546455224555839431048806757056426035926836041141115417414105784236624136898673132683126437530378 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.406835 | [
[
42.23372774,
-31.39305332,
23.1153448
],
[
-81.03228521,
32.68952947,
39.74255827
],
[
6.85701267,
-4.39617928,
-45.29453845
],
[
117.28624937,
70.05245394,
68.18410466
],
[
48.72088652,
13.55871391,
-98.3908602
],
[
-25.59331919,... | [] | null | null | null | null | null | null | 152.684258 | 69.252559 | null | CO_1204857305346134429684259 | 12048573053461344296842596942372119415982522125479534531179201813747946867589239413708647341730543740304958710523581414612014695674435101171162563909792144 | 6069622713226453578443053770141389031079409579655260553587809347923158587760569611820985651763882973239617904976593263878347896929365898344635879327189238 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.64003301,
3.40356202,
3.15339602
],
[
3.55224998,
2.49046001,
5.92450302
],
[
4.54295298,
2.18807099,
1.59132299
],
[
0.74013403,
2.25398398,
7.69687299
],
[
1.80704601,
0.48044198,
1.30124897
],
[
3.511967,
0.02211702,
... | [
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_2210"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314296242559044271556617 | 13142962425590442715566178529632420941560112667414226812074256190875016398356630903073930479165477791572182575179867512127255181832617916281326654355540918 | 2025-04-16T20:04:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.74385 | [
[
20.76450064,
-54.68616793,
-22.81720324
],
[
46.54476178,
-43.28497542,
-37.45206462
],
[
24.65506216,
63.41910689,
37.6758214
],
[
16.86585842,
14.74663486,
84.89389599
],
[
-23.47761488,
1.76094838,
-32.88025652
],
[
-32.2359363... | [] | null | null | null | null | null | null | 184.692695 | 66.543747 | null | CO_1246421583977179480104540 | 12464215839771794801045408273309018650499486527450075598432750744265739597187087601427234249894676659710134575255698546128573256867219253387057675652095369 | 2540583290992153403990119192740358369302413860499202028565530814284924168335801082693316555275639089582494219932660740549917172384043851685157089804340753 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.59956,
3.639083,
3.501425
],
[
3.56779102,
2.61347801,
6.18281301
],
[
4.329242,
2.13226898,
1.34833099
],
[
1.24530901,
2.05972301,
7.92889002
],
[
1.78858598,
0.66217002,
1.26975002
],
[
3.46635499,
5.32672302,
8.07288... | [
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_2289"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314265064647201589014028 | 13142650646472015890140280787302035943839194870957553024764527023936514264452436377108721306169520744689782337871784815503942825096681345663749050311848975 | 2025-04-16T20:11:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.395386 | [
[
0.21244364,
0.19880775,
-0.510795
],
[
0.00027293,
-0.39574743,
0.46587172
],
[
0.06831908,
-0.13866024,
-0.21070157
],
[
-0.00367299,
0.28618487,
0.88558857
],
[
-0.21280746,
0.20012995,
-0.51555971
],
[
-0.00115431,
0.685052... | [] | null | null | null | null | null | null | 1.080381 | 0.36531 | null | CO_7075493954396102291165225 | 7075493954396102291165225614422295469331575942270712036089528887569018473998930757355889167932198705916906062339945632749137131980366533755575149929993744 | 8828674364596090592252336066067466360918620082392243086156107028754901609534806652978719216954535619203777464170440102595089821818761742690999420652357784 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.92047543,
4.7364456,
6.07790434
],
[
3.80309917,
6.64784538,
1.20771982
],
[
1.81655754,
0.95340084,
6.0148941
],
[
3.80309346,
2.87592666,
1.18550812
],
[
-1.9207233,
4.736364,
6.07798893
],
[
-0.0000225,
6.67587899,
1.... | [
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_7763"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314564228963228583671876 | 13145642289632285836718768967937113949277097769387241251664039938001720667367370775291865866236869695451176032713141812458358763626605771800595673637122439 | 2025-04-16T18:23:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,901.184506 | [
[
12.32435129,
-13.72255394,
70.02963883
],
[
-12.32435129,
13.72255394,
-70.02963883
],
[
12.32417632,
13.72395315,
-70.05833078
],
[
-12.32417632,
-13.72395315,
70.05833078
],
[
12.34151324,
-13.68019126,
-70.02698027
],
[
-12.341... | [] | null | null | null | null | null | null | 74.187278 | 71.028668 | null | CO_1042201205590543343390517 | 10422012055905433433905179651420650107195574639906098257816958541684539439309605080893280809635148333753046897528614324776572825734658219300981451031125625 | 10941229750145996333983740986485414169556182578175026552938835917842327983885386105401991919330987778164412169935051285879974464915061709268560771936623226 | [
[
8.3769553,
0,
0
],
[
0.00002948,
4.80071513,
0
],
[
0,
0,
12.6736332
]
] | [
[
3.03626096,
2.84489949,
4.7018277
],
[
5.34072401,
1.95581603,
7.97180603
],
[
7.22459505,
1.95581773,
1.63493857
],
[
1.15238992,
2.84489792,
11.03869529
],
[
3.03624636,
0.44454199,
1.63498937
],
[
5.34073862,
4.35617366,
... | [
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_4365"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314417864758600672326404 | 13144178647586006723264041542403247746266864122999058790313079533077562688647580839023958178502841319307695178655259174384458945169822611272639137857064179 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.893185 | [
[
16.70005237,
16.72081058,
4.80333781
],
[
5.09962545,
-14.76797376,
7.17908882
],
[
-19.18020966,
-12.43326323,
-15.16017392
],
[
-2.66309019,
14.76138316,
-16.29411128
],
[
-25.27566462,
-6.29591389,
12.66754919
],
[
-5.90324489,... | [] | null | null | null | null | null | null | 48.658634 | 24.116538 | null | CO_8254848683176399154614903 | 8254848683176399154614903470736185630786010687728177097084161062345168948835515971219616339446543502852414993181756349719393926057518029413405459155365827 | 4513313614075301197887478138057109386914084812445199234392796785369305874778431247201420596510040339634854471483205407272362555336353672490083638873390926 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79026502,
6.53849198,
1.24028601
],
[
3.78439798,
2.80371601,
1.220293
],
[
0.03538502,
6.71283101,
1.230055
],
[
0.00603802,
2.89333302,
1.171538
],
[
5.70762623,
2.94456823,
3.58379784
],
[
5.71753021,
-0.90158077,
3.6... | [
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_5026"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1315292202955609734520463 | 13152922029556097345204638694557738319142763727765259350722914809094730427446167939349788707505056257701598073199625491265186789343596925528827060291483915 | 2025-04-16T16:54:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.14573 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-58.76198538,
31.02852361,
29.97698205
],
[
58.76198538,
-31.02852361,
-29.97698205
],
[
58.75591942,
-31.01950521,
29.96310832
],
[
-58.75591942,
31.01950521,
-29.96310832
]
] | [] | null | null | null | null | null | null | 72.899655 | 48.594959 | null | CO_4744582282911250817927400 | 474458228291125081792740097662804036706881178807079120761787168924695634695002637653386060488010884086715285120781435726121952900317793793578157700326738 | 6760115231183730601545426592522320141545497462982557406727169694170154407082379844464778895250751426392100110073798357569643164179183380651550061990678832 | [
[
3.02695889,
0,
0
],
[
1.61065046,
4.46092696,
0
],
[
-0.00001046,
-0.00006284,
4.81938711
]
] | [
[
2.31879944,
2.23043201,
2.40969356
],
[
0,
0,
0
],
[
1.82736943,
0.86935671,
0.93922758
],
[
2.81022945,
3.59150731,
3.88015959
],
[
0.49142561,
1.3610499,
3.34892209
],
[
1.11921448,
3.0998141,
1.47046507
]
] | [
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_1263"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1314665125727757652804455 | 13146651257277576528044550647409820381607169355897839669063010911718791380563106183387483538146783854926131902957294754941881552664900571143698181408513104 | 2025-04-16T19:04:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.462325 | [
[
0.00858438,
-0.00858438,
0
],
[
-0.00858438,
0.00858438,
0
],
[
-0.01432843,
-0.0365068,
-20.39925717
],
[
0.01432843,
0.0365068,
20.39925717
],
[
-0.0365068,
-0.01432843,
-20.39925717
],
[
0.0365068,
0.01432843,
20.399257... | [] | null | null | null | null | null | null | 20.399295 | 13.603577 | null | CO_1018171296077412164589658 | 10181712960774121645896583649389751723535690602526489919100935418308220712396367512697954885325227664726413156839482447912304019905994609263750103053858761 | 11184602355615850043009184715149602343329461988401350477256595266008349075840630484789690891822199788094733157015790130224728868644301801147253308396403477 | [
[
4.0173334,
0,
0
],
[
0.40072219,
3.99729776,
0
],
[
-2.20906343,
-1.99868112,
5.1334482
]
] | [
[
0.30038771,
2.99812538,
1.2833618
],
[
1.90860411,
-0.99950905,
3.85008579
],
[
0.1002229,
0.99931812,
0.83619668
],
[
2.1087688,
0.9992981,
4.29725102
],
[
-0.10020066,
-0.999298,
3.40292066
],
[
2.3091923,
2.99791417,
1.... | [
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_6421"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1315486653824929976406013 | 13154866538249299764060134793485731736548465629325880856884690013898973140607973957939850334722615115838209142619882838732614719129990264182741569404460541 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,966.51056 | [
[
-0.31340061,
-0.39676895,
619.61652179
],
[
0.31340061,
0.39676895,
-619.61652179
],
[
0.28323243,
0.36797195,
-469.32451589
],
[
-0.28323243,
-0.36797195,
469.32451589
],
[
-0.0457701,
-0.0086056,
-52.81401287
],
[
0.0457701,
... | [] | null | null | null | null | null | null | 619.616728 | 380.585169 | null | CO_1188037113036765972142600 | 11880371130367659721426009634746439382866130066986620731407125975850054059222817464942543275495342620231669066377217032475442511085977711809367025148035876 | 12856720139743311836437293283090658619686491158737022953130816367749247206919607618497735054644024740294217044785231272793817369498422051319559246728715634 | [
[
5.64767521,
0,
0
],
[
-0.0000078,
2.71925085,
0
],
[
-2.82386925,
-1.3597014,
6.08436402
]
] | [
[
-0.00024128,
2.03952831,
1.52109069
],
[
2.82403938,
-0.67997902,
4.56327258
],
[
0.0000601,
0.67979967,
0.99109304
],
[
2.82373783,
0.67974949,
5.09327029
],
[
-0.00002307,
-0.67983059,
4.03327493
],
[
2.82382094,
2.03937976,... | [
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_7150"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316016130123892860512890 | 13160161301238928605128902604481091139521584640256027654198326210097689332007422303739171084950502980405885407261926559555160639542666000106155090256514272 | 2025-04-16T18:09:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.757199 | [
[
-8.60755053,
11.64686152,
-2.56691862
],
[
-4.17886643,
-36.91415184,
4.37922713
],
[
2.92515189,
27.00837602,
25.88915212
],
[
4.28281773,
-35.3453436,
-4.41279564
],
[
-7.20694811,
11.99751779,
-5.11755693
],
[
-25.31897209,
... | [] | null | null | null | null | null | null | 61.830521 | 23.659384 | null | CO_1252899385605241409197698 | 12528993856052414091976985243444033954288452870582720195778447490312950113199331209946754701874997000800462001644851813648311474606675344340239774416683293 | 1308207025212853293770015077995180052538400833871639882495924295726498712656161181979992688933695908122293503906197255339808099684469074317715937929287874 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49718502,
6.95549,
2.37740399
],
[
4.437117,
2.45193099,
2.38252299
],
[
1.50486098,
6.88144101,
2.16292099
],
[
1.48273201,
2.413107,
2.377893
],
[
2.97766102,
4.65455498,
0.00806498
],
[
2.97423698,
9.20054301,
0.01522... | [
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_304"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7681032687077157212164313 | 7681032687077157212164313175591162113264589905108240605586049427859313385435572703108117778326836943108946907671934198687199948527854197273108823757787078 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.298028 | [
[
0.01653935,
-0.01653935,
0
],
[
-0.01653935,
0.01653935,
0
],
[
-0.00912316,
-0.01153708,
-58.62888007
],
[
0.00912316,
0.01153708,
58.62888007
],
[
-0.01153708,
-0.00912316,
-58.62888007
],
[
0.01153708,
0.00912316,
58.62... | [] | null | null | null | null | null | null | 58.628882 | 39.093718 | null | CO_6270815935576877996096909 | 6270815935576877996096909876077927316245382119660862241715373366022244769245020259760250970808465335515526867200201074676677562418185393562172333794815423 | 9315924907284662130159881017947869741981169076252847366508533571937348109269135375558953728070764012415226574593135835425637239931743190103552138141981836 | [
[
3.91771604,
0,
0
],
[
1.67801498,
3.54016451,
0
],
[
-2.7979026,
-1.77010572,
5.1380449
]
] | [
[
1.25841227,
2.65525964,
1.28451117
],
[
1.53941642,
-0.88520064,
3.85353341
],
[
0.41954444,
0.88503648,
0.83694547
],
[
2.37828411,
0.88502239,
4.30109917
],
[
-0.41950914,
-0.88501419,
3.40596776
],
[
3.21733762,
2.65507302,... | [
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_6594"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7685504374495746946356014 | 768550437449574694635601457019555653779887139008114250809451360436195598150928030238390696025833973063694517048083867622941630012448441009715881522353967 | 2025-04-16T18:01:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.054845 | [
[
9.32091062,
4.18372176,
-8.85425521
],
[
31.42664986,
-18.96382717,
-35.52875923
],
[
0.61245891,
-48.88506941,
21.03723165
],
[
-7.37921876,
36.14504515,
27.47474435
],
[
23.93893875,
-33.5989544,
-2.13693817
],
[
9.3835066,
... | [] | null | null | null | null | null | null | 85.97141 | 37.342744 | null | CO_4438963903102215228118192 | 4438963903102215228118192392762546559357257702150919922913767258598520094230857858149634387938691957816704526078581142522852084352871620239767613377778744 | 12777114296650519976891846011791016262237184977335144829682239295231356538301307565980857743988376443662203975853363257491211060658773997061948599866208425 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83685802,
6.796827,
1.065835
],
[
3.76742197,
2.92076801,
1.24034602
],
[
-0.09719002,
6.64551602,
1.22239802
],
[
-0.06060201,
2.657219,
1.271821
],
[
5.55773725,
2.82322021,
3.75388583
],
[
5.66052623,
-0.97775377,
3.6... | [
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_4720"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7663325724926000515501833 | 7663325724926000515501833638770498721544644956982912876063657101900973176605494768734151000984719719440617327880794179797646316283115509579445980659657891 | 2025-04-16T15:23:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.914744 | [
[
0.00232276,
-0.00232276,
0
],
[
-0.00232276,
0.00232276,
0
],
[
-0.01486014,
-0.02316478,
-28.47382753
],
[
0.01486014,
0.02316478,
28.47382753
],
[
-0.02316478,
-0.01486014,
-28.47382753
],
[
0.02316478,
0.01486014,
28.47... | [] | null | null | null | null | null | null | 28.473841 | 18.983656 | null | CO_3867462846927307758729298 | 386746284692730775872929884499716516255686757304189240297866367029386642509731620454810068591140070896862510388312190118881133210199811645516771752877912 | 2671390935376880727642088286030306013820320283721922302819671978771894321407653189165927728843023728427354589371951060546016805214422996503699468942362067 | [
[
4.00521754,
0,
0
],
[
0.98589079,
3.88198234,
0
],
[
-2.49559064,
-1.94101954,
5.15258708
]
] | [
[
0.73928804,
2.91163542,
1.28814669
],
[
1.75622985,
-0.97067247,
3.86444006
],
[
0.2465147,
0.97049006,
0.83931427
],
[
2.24900301,
0.9704728,
4.31327247
],
[
-0.24648608,
-0.9704678,
3.41560764
],
[
2.74200378,
2.9114306,
... | [
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_6685"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7664599408882780988498192 | 766459940888278098849819207674666856188028547210342500014978991188426593236121640618295510467299512957212882214587764100375837188003456762752693938785952 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.896882 | [
[
45.8553224,
-1.97330794,
27.25051192
],
[
-0.81427488,
0.02223442,
36.70493356
],
[
-44.9899674,
20.3763792,
-16.46191819
],
[
5.38628597,
-29.96674648,
32.35953345
],
[
-29.57268507,
6.8867822,
-10.6123981
],
[
1.63509137,
-4... | [] | null | null | null | null | null | null | 73.662245 | 32.573356 | null | CO_1956179066761113744566512 | 1956179066761113744566512378158516883775789669178534601412238676038984469240420518288956502067458386901827765645810444309057398618488828197270593918715821 | 8239553660096818086976799934257874977511670152408476152029590173533582432599069055625199502034982594939252076468683450901878286765374515235566609534777615 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75897398,
6.66831303,
1.1156
],
[
3.83406201,
2.82649402,
1.21109702
],
[
0.03760101,
6.67612903,
1.235408
],
[
0.00064898,
2.90370299,
1.11905298
],
[
5.6748292,
2.9149932,
3.68960381
],
[
5.61997622,
-0.92771477,
3.574... | [
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_6104"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7668581038445828360123150 | 7668581038445828360123150364372251466463348005443851672077455611812537228649978763444133583795775681510084154275039532973280834644549611326469281976805371 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.017819 | [
[
4.48855894,
16.02902041,
-10.21640577
],
[
15.03508671,
-19.71072747,
8.91450067
],
[
-29.9166876,
15.84592642,
7.68397214
],
[
-20.78165578,
-20.14120452,
-6.74475673
],
[
-38.38808269,
5.7509697,
-23.18034763
],
[
-5.63942043,
... | [] | null | null | null | null | null | null | 63.501206 | 32.803865 | null | CO_1201200357331478178510727 | 12012003573314781785107277756151894692476244267795213585371814395227552428441915408197491072244695053296212415743195912471099823874976246501231917108944119 | 9859761115779522111596192718174972552548755015110678610277313553907947352196106719423165025808282396466863347678578289143884636372985320058463102490668887 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77251102,
6.57883302,
1.22789802
],
[
3.83728501,
2.84839101,
1.22638701
],
[
0.36877098,
6.74602397,
0.98643698
],
[
0.052491,
2.94472201,
1.121732
],
[
5.71039822,
2.90058524,
3.60465679
],
[
6.03453924,
-0.8401018,
3.... | [
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_5614"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7672625044766166864215397 | 7672625044766166864215397392126626568048679952063233514790526791535487699039273417719179526926216043014408008481775760036705681798254666141243203103710208 | 2025-04-16T15:43:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.475385 | [
[
-0.07544139,
-0.24999998,
217.48167998
],
[
0.07544139,
0.24999998,
-217.48167998
],
[
0.06616421,
0.12713731,
-37.0079865
],
[
-0.06616421,
-0.12713731,
37.0079865
],
[
0.0004898,
-0.01296432,
37.80575713
],
[
-0.0004898,
0.0... | [] | null | null | null | null | null | null | 217.481837 | 97.431953 | null | CO_6192140233900768680991604 | 6192140233900768680991604090213267616499469588095881797548795961739699366701134663255863647540466322649094777729008147225216520737731152331568430755014590 | 12352333523965732746436750465949337025213746891182153028732315183534978464870639406599975857746496807105527904504974893226478695939085792939670840480576820 | [
[
3.91153803,
0,
0
],
[
-0.00000729,
3.20034912,
0
],
[
-1.95579512,
-1.60021113,
4.58401481
]
] | [
[
-0.00016977,
2.40038112,
1.14600383
],
[
1.9559054,
-0.80024333,
3.43801113
],
[
0.00004035,
0.80008054,
0.74669861
],
[
1.95569518,
0.80005715,
3.8373164
],
[
-0.00001892,
-0.80007326,
3.03870591
],
[
1.95575436,
2.40021096,
... | [
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_6976"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7668362457751351683832654 | 7668362457751351683832654321172135276560135157751571477422638502865482903484570474797795616165262155989886232045572908378457378290996327992719170968071945 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.191804 | [
[
-30.14705593,
-14.64516007,
61.82962452
],
[
24.41395459,
49.91547507,
34.23638329
],
[
-0.64875563,
-36.52168556,
42.31592762
],
[
-42.77327075,
83.91404582,
21.95300935
],
[
-50.407387,
-8.74856156,
60.9939966
],
[
-24.92745739,... | [] | null | null | null | null | null | null | 121.595925 | 65.457195 | null | CO_9579500748623636182833610 | 9579500748623636182833610081161314505433518376468531505862850677910677896735138095397758303821683048305784389224419869389662246851947780260013532383585908 | 6531030515857825607067705060094030300776240527121494360089324670050681006113404877256555915269522428009062272239333265180436215125925538057284602205061360 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.94489002,
3.41386802,
2.852196
],
[
3.41606199,
2.43413301,
5.73415801
],
[
4.398368,
2.40834297,
1.35323
],
[
0.98462201,
1.999481,
7.96215299
],
[
1.82283401,
0.80431502,
1.292543
],
[
3.303216,
5.45221698,
8.02903702
... | [
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_2274"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7673867712429544116704972 | 7673867712429544116704972319226148318437173647047690140866933728168673015962758552397536817372971956764286441326447317718304379271563584180237959209181816 | 2025-04-16T17:17:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.590115 | [
[
31.29926765,
-29.46071593,
-39.73135725
],
[
69.55693868,
29.09306561,
71.1993344
],
[
-63.90186762,
-53.37366318,
-35.73971278
],
[
-62.41551124,
41.36065559,
45.49748097
],
[
13.56488464,
15.54001167,
27.2662537
],
[
18.04290706... | [] | null | null | null | null | null | null | 103.701106 | 49.645308 | null | CO_4437430131804944818049112 | 4437430131804944818049112689454469849656001655091146784569123255134552951920353483771083734446015373705494527686382301073934673737824246743803212991256172 | 12477079909832736883183835835884156688035866501780418107731819863264267757708928071341359469990219195791290083264963103016924109838139458554185954248474444 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80475601,
6.70039201,
1.30590499
],
[
3.69849002,
2.73687902,
1.27328598
],
[
0.27811403,
6.79048698,
1.123708
],
[
0.1978,
2.78465901,
0.90425099
],
[
5.78768524,
2.94227324,
3.35522581
],
[
5.91748121,
-0.96861477,
3.4... | [
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_5941"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7673127042104187109001938 | 767312704210418710900193819218567603712398176552342963092608183445097578632450524484143319445193463226509156957823078090197715517936367763287617803035522 | 2025-04-16T16:00:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,879.630206 | [
[
-19.99959184,
17.07749035,
5.85259851
],
[
19.99959184,
-17.07749035,
-5.85259851
],
[
-19.99219688,
-17.08400394,
-5.8379762
],
[
19.99219688,
17.08400394,
5.8379762
],
[
-19.99959184,
17.07749035,
-5.85259851
],
[
19.99959184,
... | [] | null | null | null | null | null | null | 229.404518 | 135.446879 | null | CO_1495985379080568283941440 | 149598537908056828394144073226830646035128944864276195688028940314726154254047307213407372975064486219034478480655453323704194327741197427477029938264918 | 474876154958488036579530065615936952900208070234183177823502304761553932809412659190480403495567613072690838309399955585123387516922621990767184145280630 | [
[
7.49190175,
0,
0
],
[
0.00002278,
2.65788302,
0
],
[
0,
0,
11.91898379
]
] | [
[
2.71546767,
1.57505892,
4.42185808
],
[
4.77645706,
1.08282384,
7.49712607
],
[
6.46129075,
1.08282469,
1.53758638
],
[
1.03063403,
1.57505817,
10.38139787
],
[
2.71545633,
0.24611747,
1.53763417
],
[
4.77646845,
2.4117654,
... | [
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_4210"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7665506345020406026935753 | 7665506345020406026935753170035054715493917818444032519043024348552877483395578095525280613156622354131291870959788224457297501942755738898802626117134463 | 2025-04-16T17:26:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.059222 | [
[
-26.90727212,
40.24662308,
-6.98908259
],
[
-30.52881752,
40.28986034,
18.13148067
],
[
16.01986215,
-17.58222673,
-5.00364272
],
[
-8.14868928,
-35.28809955,
-49.44277493
],
[
14.62913855,
9.01380645,
-22.0366645
],
[
25.26135715... | [] | null | null | null | null | null | null | 83.069112 | 38.595146 | null | CO_8092415159379057623179824 | 8092415159379057623179824708483702226661385459927505273901674043258124723093513468757232399344809199506483762816401136091514271752985026201587370317459193 | 13157737839475628917138062095559211989733115717991713850796559649071302773179482957016439309487525177042240398830284151311612358356406624428162306617147989 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.03173943,
4.60145046,
6.1710096
],
[
3.68271001,
6.721705,
1.32402598
],
[
2.03238143,
0.78690546,
6.10587661
],
[
3.83496801,
2.94692201,
1.21309101
],
[
-1.87458056,
4.71827343,
6.07952264
],
[
-0.12848699,
6.704264,
1... | [
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_7591"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7670023199629074229384555 | 7670023199629074229384555511545712025118910040294719867781757842546833654126930954868510270205937776698035446959241061106224142429084467739696075132876757 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.46012 | [
[
-15.39052129,
38.90213108,
15.25498138
],
[
41.848482,
28.11095581,
1.99175726
],
[
21.17223986,
37.4580816,
24.54506585
],
[
-25.48433731,
13.33280227,
-9.70112606
],
[
0.61755914,
-35.71100667,
-44.05269678
],
[
-51.06085837,
... | [] | null | null | null | null | null | null | 72.374239 | 39.469291 | null | CO_1831504889351765869958512 | 1831504889351765869958512910442570883134074398098160650646104158663999374524858846078625042738679785992461288221685027574302772578231931547817131410462484 | 5234962320751683183957543468656893326832572642176888198636489303785468636467291263863612629195327505554637211134987476567858270681048941871984446232416500 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54161099,
7.006638,
2.17390698
],
[
4.44833699,
2.31996699,
2.38386001
],
[
1.408671,
6.96651901,
2.23844501
],
[
1.50033498,
2.28881199,
2.31208198
],
[
3.00764499,
4.50734099,
0.23624298
],
[
3.02222801,
9.257209,
4.52... | [
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_952"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7670505949264125624676711 | 7670505949264125624676711152151399224656037270897196930905543207878330943655909394405172472573103942817017774641819887984670293166698468471048056494157971 | 2025-04-16T19:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.985094 | [
[
-14.92963796,
0.66461633,
6.52094389
],
[
10.12520163,
-11.83695183,
8.40010942
],
[
-22.30850706,
5.79541759,
37.45054649
],
[
-13.76986311,
-24.30612729,
2.5735933
],
[
-38.3516178,
-17.50546994,
-6.61119671
],
[
-13.94284045,
... | [] | null | null | null | null | null | null | 85.369252 | 37.169035 | null | CO_6836556523144143353547870 | 6836556523144143353547870083364802890261657563956232162367795585427055229476163356824145193519881869028151493158898230793943671668002710455367441950369211 | 5050226222584399919001613067509422711584116373035204483575318955197340972948228089243484307865533323013153018753825368231210790091593386559974072532159632 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46652402,
7.20573798,
2.12498099
],
[
4.43012102,
2.29727301,
2.29157001
],
[
1.37713199,
6.959937,
2.23511701
],
[
1.45572798,
2.39129399,
2.40585902
],
[
2.91705202,
4.57772099,
0.25181799
],
[
3.05130402,
0.03384501,
... | [
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_677"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7675223090318123067633059 | 7675223090318123067633059142470909869427477001075367094503482837761141054426856753497811328843724207260973099847967205541318813070468683823140320851941202 | 2025-04-16T18:14:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.16875 | [
[
-0.00085362,
0.00085362,
0
],
[
0.00085362,
-0.00085362,
0
],
[
-0.00846546,
-0.02573952,
-13.45730198
],
[
0.00846546,
0.02573952,
13.45730198
],
[
-0.02573952,
-0.00846546,
-13.45730198
],
[
0.02573952,
0.00846546,
13.45... | [] | null | null | null | null | null | null | 13.457329 | 8.971955 | null | CO_1069555900963692767029384 | 10695559009636927670293849182491645060516037382071844115037872590819953139745179978826060919160534159115451449442591567219727728044825783884175611859394492 | 12254369293295503619032929356641309934916058398643410359068317349871149495805651045641612860598548464200715063313817575536323350700026939917281649949557354 | [
[
3.93748818,
0,
0
],
[
0.19674302,
3.93256982,
0
],
[
-2.06715056,
-1.96631816,
5.02668275
]
] | [
[
0.1473982,
2.94957669,
1.25667055
],
[
1.91968194,
-0.98332551,
3.77001193
],
[
0.04922718,
0.98313602,
0.81880552
],
[
2.0178528,
0.98311505,
4.20787701
],
[
-0.04920776,
-0.98311755,
3.33214689
],
[
2.11628773,
2.94936857,
... | [
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_6463"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7680033021479874556746935 | 7680033021479874556746935883138598019981384850025405333955159593882949972303753595146550155893893382925137217302075517779988310139848348934602729036119443 | 2025-04-16T17:48:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.822432 | [
[
-2.33529829,
-24.38154773,
88.9111472
],
[
2.15886483,
-0.2646993,
-75.30836336
],
[
23.0127225,
-19.21135717,
-28.32838757
],
[
-15.1448871,
28.88578533,
-1.67459985
],
[
-3.3486816,
13.79453214,
-25.50065979
],
[
17.68261715,
... | [] | null | null | null | null | null | null | 95.640368 | 37.167617 | null | CO_8072804016799822887785197 | 8072804016799822887785197586710568141391202096935748172301055244346817817081844092141898915222877244758817142617472695738614838822008223939153429757268638 | 8835518654002324527092456091090753866981462841576644814113475018745224442986695036567202856821570668320632788789551624858296933903687521822462563440978647 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.95087898,
3.20079601,
3.39019898
],
[
3.351378,
2.346239,
5.91315201
],
[
4.32653399,
2.11785901,
1.53490698
],
[
0.67852298,
3.42862301,
7.83573498
],
[
2.02167702,
0.14952401,
1.403657
],
[
3.11359702,
5.16293297,
7.92... | [
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_2689"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7688228240334069202948961 | 7688228240334069202948961824770595810294487047929506757676480379190912125501385440195759108958622863612977235680972442880476822000969090667545198524230355 | 2025-04-16T16:06:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.753398 | [
[
86.14924757,
-98.11435143,
33.54783917
],
[
-86.14924757,
98.11435143,
-33.54783917
],
[
-178.79847811,
25.50673256,
49.82376019
],
[
178.79847811,
-25.50673256,
-49.82376019
],
[
86.14924757,
-98.11435143,
-33.54783917
],
[
-86.1... | [] | null | null | null | null | null | null | 187.355001 | 91.24097 | null | CO_7567906080118582437875921 | 7567906080118582437875921676375536803573922493216206671174043581249305909567402187711673883899855452842461977776589957619807723457506855972588685032671195 | 764250818667086631958589369647132479729743075650319999855702317569273296899335346708990453126422555063395731751299380520266732308035464171507094631390874 | [
[
5.09351879,
0,
0
],
[
2.0850409,
5.00403079,
0
],
[
0,
0,
9.31170628
]
] | [
[
3.08174893,
2.9653841,
3.45457661
],
[
4.09681085,
2.03864682,
5.85712977
],
[
5.2422793,
2.03864853,
1.20123935
],
[
1.93628051,
2.9653826,
8.11046708
],
[
2.03922858,
0.46336869,
1.20127668
],
[
5.13933123,
4.54066239,
8... | [
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_3241"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7691078189877719378264561 | 7691078189877719378264561587651917812569829646022918885989141803637980236582267238523318821831696708286383938017791680218437732860049596148298437956597442 | 2025-04-16T18:28:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.591327 | [
[
-25.78669064,
37.4153268,
31.99670391
],
[
-30.377375,
-2.43726262,
21.08579309
],
[
-22.33194477,
74.20222242,
-2.02689288
],
[
17.15077007,
-2.32411115,
-8.83512724
],
[
-84.0862607,
27.34827862,
28.86035384
],
[
-55.10231655,
... | [] | null | null | null | null | null | null | 134.642896 | 65.008957 | null | CO_5129381513114080209467843 | 5129381513114080209467843013794797630298472909891117692027420122076736453162490028903836122951093149681087576327704622528893567646798784460219953405394918 | 12588582485693498755683031164018336877979961305539699685348524926119008468625583260752386903191240225825976624807062764793524189933232704316508509423355092 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.96008001,
6.48184001,
1.24097902
],
[
3.88401798,
2.65058302,
0.94397501
],
[
-0.22077301,
6.50903602,
1.05860501
],
[
-0.120635,
3.06662402,
1.21583903
],
[
5.78193124,
2.74250724,
3.46305584
],
[
-1.17710177,
-0.4777608,
... | [
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_5744"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7691504436706451263102114 | 769150443670645126310211419384332182850734389404396453899396017429524452092429611811297337131954458356006692436276446897383745326846051229368664509794023 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.078013 | [
[
0.01594451,
-0.01594451,
0
],
[
-0.01594451,
0.01594451,
0
],
[
-0.0209261,
-0.03589808,
-38.49755437
],
[
0.0209261,
0.03589808,
38.49755437
],
[
-0.03589808,
-0.0209261,
-38.49755437
],
[
0.03589808,
0.0209261,
38.497554... | [] | null | null | null | null | null | null | 38.497577 | 25.672568 | null | CO_1349064075976534482888123 | 1349064075976534482888123822948901742843573942421074145025891546728366838133289047107984440182885132450136355549733411770192956290306347467609231370851189 | 6030225981041235030380462061026052661414920762877863658537821793939611457096561404287937228794136747086160202520003895391661726172648913790500413553547057 | [
[
4.23026391,
0,
0
],
[
1.24114437,
4.04409365,
0
],
[
-2.73574232,
-2.02207504,
5.46192288
]
] | [
[
0.93072882,
3.03322527,
1.3654804
],
[
1.80493687,
-1.01120686,
4.09644167
],
[
0.31033034,
1.0110178,
0.88970245
],
[
2.42533517,
1.01100052,
4.57221961
],
[
-0.31029776,
-1.01099372,
3.62066372
],
[
3.04596325,
3.03301193,
... | [
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_6494"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7692866693047237344786585 | 769286669304723734478658504100439124206741421721970608981096065548640815027362054687838303875147131183189052108040554877769206928910990463789717022300557 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.916503 | [
[
-5.15819877,
8.35736877,
17.92895095
],
[
-19.14086934,
-10.74712657,
7.36871735
],
[
0.7550931,
-3.2387974,
-15.19582736
],
[
20.19752502,
-19.82118556,
4.34697429
],
[
7.10286374,
-16.53022339,
18.31866044
],
[
20.48210795,
... | [] | null | null | null | null | null | null | 68.962553 | 26.471728 | null | CO_8646653266050957777329575 | 8646653266050957777329575676793545822196842619650249472826872825366243778823448192153459708495812415227415778325518461755157527159855997140116293027171409 | 7858252608840144776065842320571571614816277602980756740850331009991545603869369135028562514521961498779857103905185993245794792872358920162348894704024594 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.530468,
6.907553,
2.260859
],
[
4.45719198,
2.286001,
2.362523
],
[
1.51079301,
7.07976601,
2.31838401
],
[
1.38977001,
2.39931002,
2.304211
],
[
2.94364699,
4.552145,
0.10010599
],
[
2.97877298,
9.29100898,
4.53581502
... | [
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_908"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7694610667537503317076232 | 7694610667537503317076232474817568574079849282959159864538806679738184574399981857593515746451628395393115991577997845553115898184210793580121183520815548 | 2025-04-16T15:44:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.080573 | [
[
-15.94641453,
29.86405425,
39.61614152
],
[
44.10215402,
30.0274325,
-65.05076309
],
[
48.44120817,
33.4349326,
-30.50386877
],
[
-55.62576103,
12.56459817,
83.68325082
],
[
-13.65415785,
8.10419267,
-52.49016662
],
[
20.47110965,... | [] | null | null | null | null | null | null | 101.26688 | 52.907968 | null | CO_1171883088830462060288150 | 11718830888304620602881501894270745000685240176255999080154151559862067136995859675350497245399136577731098439156895836235921937483842925136325520845113704 | 7076739514029481095760425093343552552551773749140219178755561383098122881042546125936068254193950344380728409839759063190173826171063643285934035408438270 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.82690402,
3.19666002,
3.39599701
],
[
3.264469,
2.28489201,
5.86143901
],
[
4.340318,
1.97521399,
1.436878
],
[
0.92836602,
3.204288,
7.68764102
],
[
2.04995001,
0.22236002,
1.33543801
],
[
3.31597298,
5.26990399,
7.8676... | [
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_2522"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316543285918463776302763 | 13165432859184637763027634382337570814218581953794376946452734356418353995053548044563454840180536636912436305189204877700248816201138708310830330976728829 | 2025-04-16T16:50:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.709967 | [
[
1.00260923,
10.22132422,
-2.54557292
],
[
29.45134079,
-16.8870082,
-20.91541145
],
[
-1.13046002,
-4.62352524,
8.48764764
],
[
-23.34543312,
8.31513888,
11.96045805
],
[
25.02162103,
-8.30110433,
-15.81778005
],
[
4.49432395,
... | [] | null | null | null | null | null | null | 50.335657 | 24.807208 | null | CO_9785105152217556282153655 | 9785105152217556282153655869541769657778373729545444263877061323117775616319940941083025419775391322221030545474742893780819620995237724400472999474556208 | 11224060518016848915859718706694428371401157281379211781194963839555257366425915901035416261241892185002022630382381971888577635008036221053184259139416842 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82497402,
6.72125102,
1.13856602
],
[
3.777414,
2.90850099,
1.23197602
],
[
-0.06439198,
6.63680798,
1.20992002
],
[
0.00183598,
2.77158701,
1.24538701
],
[
5.64051121,
2.79210925,
3.70111781
],
[
5.66747623,
-0.96982076,
... | [
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_4907"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316692993932570301690562 | 13166929939325703016905622236940033300749130469823104184710056800179434195036674168477110285304431210999833010322508522875156457856207911554956532316803450 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,903.489733 | [
[
-8.98899048,
-47.55720085,
16.32467838
],
[
8.98899048,
47.55720085,
-16.32467838
],
[
7.32242969,
-10.16685791,
-7.54068705
],
[
-7.32242969,
10.16685791,
7.54068705
],
[
-8.98899048,
-47.55720085,
-16.32467838
],
[
8.98899048,
... | [] | null | null | null | null | null | null | 72.521297 | 48.276559 | null | CO_2048518130578055783488337 | 2048518130578055783488337450960189624716569924487596687602298655652753926635249119022471984196725515722785675733662579217149198959535388026322771682701140 | 8306682715577858092434918367608396855515727536124909088321806433835874229776017601939585673385748343884097413536120148454933835413594333202662015284559784 | [
[
6.70260439,
0,
0
],
[
1.75599694,
6.91409384,
0
],
[
0,
0,
12.09248952
]
] | [
[
3.46997395,
4.09728581,
4.48622759
],
[
4.98862757,
2.81680848,
7.60626261
],
[
6.49595886,
2.81681088,
1.55996923
],
[
1.96264269,
4.09728369,
10.53252111
],
[
2.59197562,
0.64023894,
1.56001771
],
[
5.86662593,
6.27385562,
... | [
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_3377"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316214023953464275927936 | 13162140239534642759279362590564157659027691967414024048754231036457702789588536794970361527446380210369110870904247188446389849649150570362894145984325426 | 2025-04-16T16:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.307365 | [
[
-21.27066426,
-3.788604,
40.49371933
],
[
17.99952286,
-7.55248291,
74.70000438
],
[
-0.48054301,
11.61287342,
-57.64207575
],
[
-29.67082266,
-10.85340064,
35.87124364
],
[
18.90464513,
-48.47622487,
-132.6180991
],
[
-1.75947217... | [] | null | null | null | null | null | null | 143.313839 | 71.329039 | null | CO_1212560984798534071767962 | 12125609847985340717679626079386950814322770970300208048771611988121251904196487696580202541223865152647118727115488387141751084971021119109943851016850307 | 9548664873564971985864031468574124146543622406262590900338798752217210321094497108166634065513260993296883024557246260524936105546271934049774615242169359 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.76615199,
3.29474,
3.22986801
],
[
3.91752802,
2.47953499,
6.192575
],
[
4.218993,
2.295169,
1.50249402
],
[
1.6554,
2.07556901,
8.12443599
],
[
1.56140098,
0.77035698,
1.42839402
],
[
3.20223998,
5.25358998,
7.71191898
... | [
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_2243"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316279524890237091125855 | 13162795248902370911258558075716042115012085789668026541858361895687849048427354984427974892616477201092401425010865661549172758629473395434648194805232820 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.76071 | [
[
-32.39060423,
-31.25428124,
21.58838168
],
[
21.28345361,
20.35348027,
0.21382898
],
[
32.00228687,
-4.29403998,
24.86604347
],
[
-20.63324951,
23.55534393,
4.54474637
],
[
12.74218621,
-8.20827704,
-12.18136716
],
[
-17.89014914,... | [] | null | null | null | null | null | null | 70.534097 | 30.648939 | null | CO_7781702060496197293998539 | 7781702060496197293998539244677868525081699357181488616949929189671982496316825370392049053017453175558953782876839339581872991732201309071552575071027378 | 4083145582817291907943218217810433623213130975141432203717484657040965424600593003702748347031029047782985730110484250288785523253505750997666831042288266 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48768502,
7.07856499,
2.20262198
],
[
4.43717701,
2.23986098,
2.34663001
],
[
1.51069802,
6.93480801,
2.353725
],
[
1.48021598,
2.220767,
2.27603803
],
[
2.97857501,
4.60455699,
0.09604001
],
[
2.96078698,
0.05154499,
0.... | [
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_119"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316774368130113979322120 | 13167743681301139793221205090057979284279609638331332648691317630914627562910839913023476588623633316496193596991793555858396844082804815520258851839661272 | 2025-04-16T19:01:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.766964 | [
[
1.4270976,
35.06717657,
-47.6838274
],
[
-1.4270976,
-35.06717657,
47.6838274
],
[
1.47639375,
-35.06726745,
47.83245735
],
[
-1.47639375,
35.06726745,
-47.83245735
],
[
1.43992886,
35.0460755,
47.80005757
],
[
-1.43992886,
-3... | [] | null | null | null | null | null | null | 59.328214 | 49.861229 | null | CO_7509540786307644318798590 | 7509540786307644318798590261267521862032254663847377782238068720228091646362140899219576153001418174364567127903497719471288684483259678171135845913285357 | 4418894699548176253542701949924150226396230157144060840731687651494002363341882972682895145962995860340224104668250199534284071841276790026148414561361055 | [
[
6.1798486,
0,
0
],
[
0.00002432,
4.38481841,
0
],
[
0,
0,
9.60118937
]
] | [
[
2.23991239,
2.59843931,
3.56197278
],
[
3.93996063,
1.7863791,
6.0392167
],
[
5.32973016,
1.78638062,
1.23858358
],
[
0.85014286,
2.59843799,
8.36260595
],
[
2.23990023,
0.40603021,
1.23862207
],
[
3.93997279,
3.97878835,
... | [
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_4444"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1316813503659462522539861 | 13168135036594625225398618559519704010992583178660817886938100025395197467962622402508690704913507691833510113443036120276567819439091220748831595281475204 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.137118 | [
[
0.02010051,
-0.02224123,
-0.01488817
],
[
-0.02010051,
0.02224123,
0.01488817
],
[
0.01551784,
0.06699688,
38.26873219
],
[
-0.01551784,
-0.06699688,
-38.26873219
],
[
0.06726981,
0.01466422,
38.24942952
],
[
-0.06726981,
-0.0... | [] | null | null | null | null | null | null | 38.268794 | 25.517252 | null | CO_5647879926942815038999032 | 5647879926942815038999032740623403168621144329883436196762473097431589780521888437466684879773917044399151810188601043079164624978263791695080116451430733 | 88766426220630107968854090004577188708320464767237464309925180190638057744472977969606549177201834610134127021174797541851321592154333678076135496307430 | [
[
3.50872242,
0,
0
],
[
0.52335673,
3.46947125,
0
],
[
-2.01607119,
-1.73476283,
4.49062977
]
] | [
[
0.39238996,
2.60223605,
1.1226572
],
[
1.62361837,
-0.86752732,
3.36797208
],
[
0.13087609,
0.86736262,
0.73148678
],
[
1.88513208,
0.86734598,
3.7591425
],
[
-0.13085462,
-0.86734415,
2.97680166
],
[
2.14686274,
2.60205275,
... | [
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_6547"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |