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_5328630706842380548434557 | 5328630706842380548434557385931923689998036478029552830687932058208990952839533017321732898312108225611558810498513639464349989333721498479086609292118736 | 2025-04-16T18:22:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.172381 | [
[
69.03894437,
-95.01871286,
32.28696749
],
[
-69.03894437,
95.01871286,
-32.28696749
],
[
-145.60938977,
11.68483066,
40.494552
],
[
145.60938977,
-11.68483066,
-40.494552
],
[
69.03842654,
-95.03243964,
-32.38475514
],
[
-69.03842... | [] | null | null | null | null | null | null | 151.586406 | 72.343422 | null | CO_2611618336917752706109623 | 2611618336917752706109623914013433237359483988746118830099121969666722707644035641945442984706869739392147951833471959950168996333215797223726845907322562 | 6696625996173787564327292662982611787831170714713065859553071838902612450924531028878123296101401862469937157300618205108761991736004821722917439404083746 | [
[
5.22547524,
0,
0
],
[
2.13905751,
5.13366889,
0
],
[
0,
0,
9.55294219
]
] | [
[
3.16158698,
3.04220753,
3.54407342
],
[
4.20294584,
2.09146151,
6.00886888
],
[
5.37808964,
2.09146325,
1.23235954
],
[
1.98644322,
3.04220599,
8.32058281
],
[
2.09205833,
0.47537306,
1.23239784
],
[
5.27247452,
4.65829613,
... | [
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_3238"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037280471109785005328121 | 10372804711097850053281213458905535951268622347223514487221672877893017878657799729850623537667378323196802408395439480697548402949261232835572151134145889 | 2025-04-16T18:47:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,885.36756 | [
[
-31.45714675,
18.2105673,
-37.94327694
],
[
31.45714675,
-18.2105673,
37.94327694
],
[
-31.33444517,
-18.22632976,
38.03144482
],
[
31.33444517,
18.22632976,
-38.03144482
],
[
-31.43598282,
18.23851747,
37.97025485
],
[
31.4359828... | [] | null | null | null | null | null | null | 267.834643 | 142.037866 | null | CO_1607487639707250720829981 | 160748763970725072082998163480888010512748563819930957798372942255282634392528310795980221196765395206555783711996009197785530800697741484749512904879447 | 3370097665235471432190482293872581146872532112465310586992494591116356913878375027283704244820257171342034128476573489802813422183190948940099714097913626 | [
[
7.01702631,
0,
0
],
[
0.00002209,
2.83277998,
0
],
[
0,
0,
10.8606072
]
] | [
[
2.54334773,
1.67870276,
4.02920783
],
[
4.47370087,
1.15407713,
6.83139947
],
[
6.05174112,
1.15407809,
1.40105243
],
[
0.96530748,
1.67870194,
9.45955497
],
[
2.54333678,
0.26231282,
1.40109597
],
[
4.47371182,
2.57046717,
... | [
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_4112"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1093394328966636233858869 | 10933943289666362338588694160541342466043817089198163460055693293551378874313748553277268668608608257122499739630756116633331158480255990030023337732853893 | 2025-04-16T20:04:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.452308 | [
[
0.0587902,
-0.06405832,
-0.02516591
],
[
-0.0587902,
0.06405832,
0.02516591
],
[
0.00782191,
0.03656993,
27.3600606
],
[
-0.00782191,
-0.03656993,
-27.3600606
],
[
0.03493262,
0.00421885,
27.36003965
],
[
-0.03493262,
-0.00421... | [] | null | null | null | null | null | null | 27.360086 | 18.270221 | null | CO_6124066056956894556030210 | 612406605695689455603021036736357306172968824347440001315183836371949219470643871923096466329994204544883083132361199531829373969248038326999954083146637 | 11755487032975425446926165683328976819605213225979489080695140421350864487626022034295538021863916630289471646926067352409356440558690226838453791626736739 | [
[
3.6129908,
0,
0
],
[
-0.00000804,
3.6129908,
0
],
[
-1.80652374,
-1.80652776,
4.6109798
]
] | [
[
-0.00015911,
2.70987995,
1.15274483
],
[
1.80661803,
-0.903417,
3.45823468
],
[
0.00003609,
0.90324156,
0.75109088
],
[
1.80642273,
0.90322128,
3.85988867
],
[
-0.00002041,
-0.90322588,
3.05658073
],
[
1.80647918,
2.70968867,
... | [
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_7237"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1093674243260731697460376 | 10936742432607316974603761444768613701829318559668805513371264149197366819752670129228284168178565662711844558203897287354661375739354303889448297406948234 | 2025-04-16T18:52:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.606839 | [
[
20.17100888,
44.46597706,
8.27661708
],
[
-21.60138083,
-2.84606526,
-12.34242292
],
[
-19.44531469,
33.9510798,
-10.33971607
],
[
18.94867995,
-4.49218295,
-10.14756885
],
[
-27.27604164,
-27.15115008,
9.03175209
],
[
-13.5498356... | [] | null | null | null | null | null | null | 63.852621 | 32.25872 | null | CO_1308886263589541837179840 | 130888626358954183717984068848922733995401466090007025729876137358944617904773084702417754001720193845049836987427834313727079099516478629793468337942849 | 7212499245692083039117989361909557807438476160400956353334977140550634757468341294363793855423799228622899001044267420745397824659093576558778845400894089 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45616199,
6.93222399,
2.30235099
],
[
4.42042702,
2.26784599,
2.34590101
],
[
1.52903099,
6.91792202,
2.349344
],
[
1.39487101,
2.34250502,
2.29523499
],
[
3.01630202,
4.65674101,
0.00673801
],
[
2.9688,
0.08644603,
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_197"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037303393480763512057027 | 10373033934807635120570274736306549872335022184389225631955980680166480440625345085551242399346196904607982774782979337458223011790670987986683442805183969 | 2025-04-16T18:22:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,936.993739 | [
[
1.31505826,
-21.48308695,
16.81265826
],
[
-1.31505826,
21.48308695,
-16.81265826
],
[
1.32940764,
21.48815915,
-16.81605152
],
[
-1.32940764,
-21.48815915,
16.81605152
],
[
1.31505826,
-21.48308695,
-16.81265826
],
[
-1.31505826,... | [] | null | null | null | null | null | null | 48.586213 | 30.931378 | null | CO_1254554749037801640653952 | 12545547490378016406539529276579427781292257002004560464640306510887200602905605584596131561281334420141501485641808683119864678688687967870674774308026158 | 6515838027156673487110991677284647814138522021591811048683564073977660475493540056721401730797104927806152412297145449995795349577244363079130315821079089 | [
[
6.00387291,
0,
0
],
[
0.00003291,
6.38993637,
0
],
[
0,
0,
10.74561233
]
] | [
[
2.17613466,
3.78667038,
3.98654561
],
[
3.82777115,
2.60326605,
6.75906703
],
[
5.17796601,
2.60326825,
1.38621777
],
[
0.82593981,
3.78666843,
9.35939499
],
[
2.17611833,
0.59170232,
1.38626086
],
[
3.82778748,
5.7982343,
... | [
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_4650"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1093940075949439490628913 | 10939400759494394906289135333113871844589633850954877233468878409878898414753328567815087163715686868000263110159726171573971772993649145163730270848272736 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.597822 | [
[
-11.56555037,
-2.45345231,
11.59282189
],
[
11.54363078,
-32.48988225,
45.1603768
],
[
3.30985204,
-2.68241408,
6.63657242
],
[
-15.50504422,
-13.75265926,
12.1678295
],
[
-14.17014423,
17.2268131,
4.66483158
],
[
12.39089347,
... | [] | null | null | null | null | null | null | 65.921391 | 35.365808 | null | CO_2129807632821703927571766 | 2129807632821703927571766705334032838505335480372608116686704346445276970871227524253024760640935911105113630462475010229415894692969103903777502897910582 | 3109448004159906115776440394026712301816891651684354923349683984872081623198298137770000082926885569138269278384249865336188353247657412397907966573919572 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.449303,
6.96773099,
2.372656
],
[
4.38277902,
2.377961,
2.12873402
],
[
1.51239901,
7.20323,
2.52372002
],
[
1.61030299,
2.47229002,
2.14325999
],
[
3.02865502,
4.56696498,
4.44387401
],
[
2.978339,
0.12614199,
0.1807059... | [
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_450"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1036722734965344079424047 | 10367227349653440794240473583611515056337991699509399846461323840788551845020131811311843981956577837393364735310937642809947582323433731163855571938582270 | 2025-04-16T16:30:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,967.867302 | [
[
-0.36606199,
-0.45380292,
655.79866857
],
[
0.36606199,
0.45380292,
-655.79866857
],
[
0.30886692,
0.38679924,
-450.29101234
],
[
-0.30886692,
-0.38679924,
450.29101234
],
[
-0.05263335,
-0.00500934,
-49.75496518
],
[
0.05263335,
... | [] | null | null | null | null | null | null | 655.798928 | 385.281735 | null | CO_1230374950287131573064865 | 12303749502871315730648656288677206452831731728725841774432036661264070148851105528421198593938434975066167673939896236104367713117797030471522542005627517 | 738340894620412684003721369778846134066894167555119569747460975406806775576650164504214113268267381516334938812219543429599916881756308587004768280803820 | [
[
5.06769477,
0,
0
],
[
-0.00000718,
2.72875906,
0
],
[
-2.53387553,
-1.36444093,
5.4670379
]
] | [
[
-0.00021691,
2.04666332,
1.36675926
],
[
2.5340286,
-0.68234503,
4.10027821
],
[
0.00005379,
0.68217908,
0.89053574
],
[
2.53375779,
0.68213911,
4.57650183
],
[
-0.0000207,
-0.68219758,
3.62405469
],
[
2.53383217,
2.04651576,
... | [
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_6866"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1036768500299790345453860 | 10367685002997903454538602806326356657677874044831796434303460323563311633909116839579207338231236948075589315675854312107850495325772749529159794563023194 | 2025-04-16T15:43:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.875842 | [
[
3.11429061,
-21.74466565,
15.25480641
],
[
-3.11429061,
21.74466565,
-15.25480641
],
[
-2.60204743,
6.75974285,
-8.02111114
],
[
2.60204743,
-6.75974285,
8.02111114
],
[
3.11429061,
-21.74466565,
-15.25480641
],
[
-3.11429061,
... | [] | null | null | null | null | null | null | 38.320512 | 21.751377 | null | CO_4662360388509499384270810 | 4662360388509499384270810090461861213624862310515711414879114460078630920926249018431352051483279648419448010030880686550608083365446951123606423045006338 | 11926997285419781603098907524959130122101312337809896473107261281434423191153984042709908289117067757141537331182837289339658964875087264874346041797208044 | [
[
5.56567333,
0,
0
],
[
0.29602349,
5.91615812,
0
],
[
0,
0,
9.96444626
]
] | [
[
2.19271205,
3.50590968,
3.69673849
],
[
3.66898453,
2.41024822,
6.26770788
],
[
4.92063395,
2.41025024,
1.28544488
],
[
0.9410627,
3.50590788,
8.67900161
],
[
2.04470043,
0.54783084,
1.28548481
],
[
3.81699615,
5.36832723,
... | [
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_3736"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1036729191893462803038643 | 10367291918934628030386432885770397678696470848795075898359041091661739578476443308261182119683668899518068115377724782458532559762232529997304124954839098 | 2025-04-16T16:05:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.533204 | [
[
4.59129988,
-6.78844869,
-45.43091811
],
[
23.99651152,
4.38869316,
23.59938583
],
[
-16.76700027,
18.33222641,
-17.12413502
],
[
-50.05903963,
-22.2002667,
-25.72314308
],
[
-9.40296356,
11.78976865,
-24.25667005
],
[
-24.4004868... | [] | null | null | null | null | null | null | 91.784619 | 44.762592 | null | CO_3314769242998194575170643 | 3314769242998194575170643938408899930675608352512213879978180576841102899159297005831839228177193302846605677158537634319395597802435129331217450503396315 | 5138812467134786699667227106531199611569607114596574649470720168715473036723430720292118930092616037558573898197436849128745212756854524213311529636338714 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.86209999,
6.60370699,
1.24483699
],
[
3.83237901,
2.822178,
1.14244098
],
[
0.328236,
6.75963399,
1.01946997
],
[
-0.04606202,
2.85414099,
1.24517899
],
[
5.63465523,
2.82350422,
3.68854482
],
[
6.11875224,
-0.72481376,
... | [
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_5926"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1092782643395570213170812 | 10927826433955702131708125384480770802244798842069205050348626854238385652019901287737763500038945752076275285493250091972938663579232131690860424836150626 | 2025-04-16T20:47:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.463158 | [
[
26.74953288,
12.92006785,
-11.71322193
],
[
-31.46004313,
-7.75392826,
7.46909362
],
[
23.79904012,
0.47297988,
-75.64158446
],
[
12.15377373,
7.36852142,
49.64860703
],
[
-23.72815337,
-13.77355026,
-65.30025912
],
[
-4.20718042,... | [] | null | null | null | null | null | null | 79.298596 | 44.328238 | null | CO_9293320860236396660872117 | 9293320860236396660872117540571828076387235053876575621330319051684389374278143750340056781011685895143385119469715009365037567166465245099699929495272604 | 5434773861746907573423624532611331412226409987074486753017654710443471356715264855757861984981627848693943969120916329048135473242829760729665368164667714 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.841198,
3.39490998,
3.28310699
],
[
3.62247302,
2.26641499,
5.85722099
],
[
4.33870898,
2.271323,
1.25568999
],
[
0.730757,
3.28024002,
8.15522601
],
[
1.86390002,
0.59833902,
1.37003
],
[
3.16071698,
5.00177098,
7.99453... | [
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_2089"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1092915046407484760676171 | 10929150464074847606761711206776827288317073141673194247370028362921871456469352466710374689018119709379998227949615145076913975473581298466480730255069435 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.428145 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-115.71617471,
57.34041495,
66.98009907
],
[
115.71617471,
-57.34041495,
-66.98009907
],
[
115.6449451,
-57.34395488,
66.95589182
],
[
-115.6449451,
57.34395488,
-66.95589182
]
] | [] | null | null | null | null | null | null | 145.480205 | 96.964669 | null | CO_5278568683296140534780857 | 5278568683296140534780857936364547915253246045487178739485017863452585674335812342628037822538390994824145510448927235936465096359721712421076363776935228 | 11732213607492238355857479747291403225248601179573435959728414511872640897787472386497937841924765284941419654315065477712554371881429924232485351065444838 | [
[
3.05812054,
0,
0
],
[
2.25487859,
4.22789666,
0
],
[
-0.0000145,
-0.00006532,
4.9584538
]
] | [
[
2.65649207,
2.11391557,
2.47922701
],
[
0,
0,
0
],
[
1.96849995,
0.82394202,
0.96632967
],
[
3.34448422,
3.40388921,
3.9921244
],
[
0.68798597,
1.28994729,
3.44555764
],
[
1.56687778,
2.93788402,
1.51289637
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1182"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1036995535857154000576943 | 10369955358571540005769431250136963040542386009468416357539462018486161164604469900489530251447428546616708041922224331185365168078349091702804535659966668 | 2025-04-16T17:47:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,950.929346 | [
[
29.25171452,
5.33063732,
-5.87786238
],
[
-29.25171452,
-5.33063732,
5.87786238
],
[
-39.88943935,
-22.2953539,
38.37489469
],
[
39.88943935,
22.2953539,
-38.37489469
],
[
29.2504062,
5.28472029,
5.59833777
],
[
-29.2504062,
-... | [] | null | null | null | null | null | null | 59.852731 | 45.802816 | null | CO_1197437873405378973951473 | 11974378734053789739514734784738462694815198124457698893284795892415771994455580742785833353126178735567858698399193191923650576675382732939601291742633209 | 5503660244925041648131074865499075378907271579139668039695272670628612733658376996576079169012713969636409879589315857102693538896298948778802418266248232 | [
[
4.819464,
0,
0
],
[
0.51168389,
5.10378158,
0
],
[
0,
0,
8.63660821
]
] | [
[
2.05004735,
3.02449626,
3.20412012
],
[
3.28110069,
2.07928535,
5.43248838
],
[
4.36493718,
2.07928709,
1.11414963
],
[
0.96621087,
3.02449478,
7.52245902
],
[
1.7942055,
0.47260552,
1.11418428
],
[
3.53694254,
4.63117629,
... | [
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_3176"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1036920446232591740374313 | 10369204462325917403743131292367738751106151538770626840363979682237372941071208403411157358757530772391369138021444795863627904373735600169700980863846282 | 2025-04-16T17:41:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.640234 | [
[
-6.18181084,
5.9632596,
10.83700823
],
[
4.17583699,
1.21410837,
26.00263939
],
[
4.76077212,
3.03537215,
-11.55555263
],
[
0.19610702,
-9.4630131,
-20.55938937
],
[
-22.45325395,
-3.00083818,
-10.17896154
],
[
-22.08197962,
-... | [] | null | null | null | null | null | null | 42.213344 | 23.319705 | null | CO_3860407613705460305609142 | 3860407613705460305609142002565923077246655874756609729033246001313005922066127489279659065494864934772762187086617688783187538382526017838690352088700471 | 5059244092330978190382214765456406793411606701907206659570639425189196985660655666991546507302659521041100314560874742822853862764281080461528328206643762 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80858,
6.60925901,
1.20595198
],
[
3.78678399,
2.84700599,
1.21533599
],
[
-0.00266599,
6.67182898,
1.22972898
],
[
-0.01839198,
2.88277901,
1.18930999
],
[
5.69543822,
2.86355421,
3.65692982
],
[
5.72784324,
-0.94646479,
... | [
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_6127"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1036543622803380488226757 | 10365436228033804882267573821924689944069239883670056531118980360929235014123922855240623185950090877039601979422550558721507157350206950993916741407832837 | 2025-04-16T18:07:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.946011 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-166.02563419,
75.06058817,
97.359965
],
[
166.02563419,
-75.06058817,
-97.359965
],
[
166.0021543,
-75.07639282,
97.34691687
],
[
-166.0021543,
75.07639282,
-97.34691687
]
] | [] | null | null | null | null | null | null | 206.585493 | 137.717237 | null | CO_1198356821868382135179858 | 11983568218683821351798586184784793503916703386963494499468807477645637223716784496575589390481733638069359473923324095537387068616465974976037019224159492 | 10431511085334431328579500266071914918010411121846148998832324233794722559148546670198287064330017769259494533162746115529472214133003266073722928038561991 | [
[
2.98166752,
0,
0
],
[
2.19850663,
4.12219924,
0
],
[
-0.00001414,
-0.00006369,
4.83449246
]
] | [
[
2.59007977,
2.06106768,
2.41724633
],
[
0,
0,
0
],
[
1.91928745,
0.80334347,
0.94217143
],
[
3.26087211,
3.31879198,
3.89232129
],
[
0.67078632,
1.25769861,
3.3594187
],
[
1.52770584,
2.86443692,
1.47507396
]
] | [
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_1177"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1092674172707992779786173 | 10926741727079927797861730646031021126048392072173346828566771324456500762504595371852899991698103193997780153877973453538090351746796651519994901668237008 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.168347 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-41.36467172,
-18.06513441
],
[
0,
41.36467172,
18.06513441
],
[
0,
41.35885066,
-18.0503023
],
[
0,
-41.35885066,
18.0503023
]
] | [] | null | null | null | null | null | null | 45.137403 | 30.087846 | null | CO_1042612223328021912986079 | 10426122233280219129860792388380798949455565801875112393806885329477410845348457623615411208231936640740141061404954723399108155887183338656936502605455377 | 8113279619513925420179200780251764364590755775507580282719469291625978850477342439362747385742784713312244415465014494340887373379693766379064627139946508 | [
[
3.72186655,
0,
0
],
[
0,
3.14009603,
0
],
[
0,
-0.00007093,
4.92950682
]
] | [
[
1.86093317,
1.5700125,
2.46475356
],
[
0,
0,
0
],
[
1.86093317,
0.61194464,
0.96068832
],
[
1.86093317,
2.52808041,
3.96881875
],
[
0,
0.9580396,
3.42544283
],
[
0,
2.1819854,
1.5040643
]
] | [
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_1860"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1093016769929365936644813 | 10930167699293659366448136636370063404388908363903355875766711404278232776991557599634990953468954806169077619761153017574468130384781076313315674425119284 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.59135 | [
[
10.33546238,
-12.87876152,
-1.02999967
],
[
-26.43371128,
-41.65062556,
10.2165108
],
[
-18.90435124,
-4.46327412,
9.00342395
],
[
8.41539651,
-38.55388167,
19.44827392
],
[
-22.63641787,
30.2300044,
2.74426882
],
[
-25.3952739,
... | [] | null | null | null | null | null | null | 53.609836 | 30.001388 | null | CO_1304171546775807911417344 | 13041715467758079114173447933205781151106325813190770158970163552078458765587304875630952281394843374856068469102310551970467522070410312859809219309135447 | 3693934389176351335523811839212785509528222874957875454740048543678243373598496759490721525619603723709433393214157208968750958189556812221080951068245948 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.416676,
7.05386099,
2.223795
],
[
4.559698,
2.39021701,
2.34425998
],
[
1.40037599,
6.97792802,
2.21794299
],
[
1.49479301,
2.35755302,
2.31515698
],
[
2.99325598,
4.47002299,
0.172513
],
[
3.01041598,
0.09779899,
4.6098... | [
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_963"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1093125641628602540874193 | 1093125641628602540874193657083440691513155156437260077243789110710928159781002520280292778174864299208189361257184771000531408395705831601551994420836347 | 2025-04-16T16:10:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.270832 | [
[
12.76074029,
45.87411458,
17.37550619
],
[
2.14657917,
31.94167759,
-0.0453992
],
[
-6.08007019,
-14.76754681,
-37.52011104
],
[
58.83092706,
-33.53826131,
15.95534885
],
[
1.58116384,
-25.94497574,
-7.47739146
],
[
-10.5377404,
... | [] | null | null | null | null | null | null | 75.020116 | 35.586186 | null | CO_5743280187925163885147598 | 5743280187925163885147598851689251872038790287847741938519326463667969584347087377150967682035359399238170605579320089027479896395837421393942197755962560 | 12397224437472827572753773625257726340638532211645956208691110666503958351342069327139694613613673946333754607858982075324134384176554089814106685426997526 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.73274545,
4.67269343,
6.10561965
],
[
3.72571201,
6.63175302,
1.24198398
],
[
1.91959344,
0.72106544,
6.1353266
],
[
3.84829301,
2.749061,
1.23468297
],
[
-2.04940056,
4.84815046,
6.05616163
],
[
-0.06020402,
6.64875199,
... | [
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_7641"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1094037297421473755953179 | 10940372974214737559531794813799263589551859882583956984304048107324525986459884578310157594235384118717209101874613214706235818143139513383216159621708153 | 2025-04-16T18:06:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.71473 | [
[
-43.05196976,
-21.03775629,
-14.69023056
],
[
8.7869854,
-32.42925202,
-10.94829899
],
[
22.43303453,
2.60141068,
8.45149758
],
[
-4.04345223,
18.31640761,
-2.9321063
],
[
-13.13081133,
38.39095812,
27.58309655
],
[
56.42846426,
... | [] | null | null | null | null | null | null | 74.083496 | 41.332044 | null | CO_1331926914441524494923193 | 13319269144415244949231934276400237931396906549659146298688618149630679318869476336960957932658632660034300422029083741760335149842663868216946953605665273 | 1208199057007642370976518686400360083088491533541840396352761635715583620749573550119392124085218886866174302956049952171973192072612098670179390918332330 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.51390501,
6.96096699,
2.43600497
],
[
4.42865001,
2.46209198,
2.108641
],
[
1.52482901,
7.14866002,
2.52770599
],
[
1.58077902,
2.23758002,
2.28208599
],
[
2.98342699,
4.51269198,
4.44345099
],
[
2.96499701,
9.21378599,
... | [
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_440"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1094152185290339041032759 | 10941521852903390410327598129500714325523236026768365488768899605564466694047166472000916040897481795373933236965060480120959199315713465125885413088918001 | 2025-04-16T20:07:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.147003 | [
[
4.88757364,
13.17375471,
-13.11800103
],
[
29.20560157,
-45.67387252,
-7.34022839
],
[
-3.1016063,
-21.30536612,
-25.09428495
],
[
1.65745178,
15.28087464,
6.34413982
],
[
-10.29831884,
22.26871885,
39.17091617
],
[
68.30238467,
... | [] | null | null | null | null | null | null | 78.075414 | 41.744445 | null | CO_1332233651232449159307054 | 13322336512324491593070547114587286931395430755008822768090200621419862974706304930008931990623709242768271300616698328447546889969379926461068619622269030 | 12353477426675201952927890500672611660736127273990541925021064744517804762151088910585123258766889246264733426474925979790901413841576412577899165121340541 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.406593,
6.79451598,
2.40081897
],
[
4.40030198,
2.59709097,
2.08493402
],
[
1.50065201,
7.25280401,
2.59075799
],
[
1.591355,
2.28141097,
2.213254
],
[
2.99170798,
4.55109099,
4.42543298
],
[
3.04470201,
0.01822301,
0.04... | [
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_585"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1094143906626634746629848 | 10941439066266347466298487988079495575823731846178919060262226557892031477647471983534365903317129191049163641190766308943425359191182781644159953482479322 | 2025-04-16T15:23:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,898.428151 | [
[
1.65886487,
-0.99729186,
62.87768874
],
[
-1.65886487,
0.99729186,
-62.87768874
],
[
1.53023746,
1.00516275,
-62.89639684
],
[
-1.53023746,
-1.00516275,
62.89639684
],
[
1.65886487,
-0.99729186,
-62.87768874
],
[
-1.65886487,
... | [] | null | null | null | null | null | null | 77.329953 | 61.300113 | null | CO_6661848657146488541884624 | 6661848657146488541884624669247029817473585395448730838464490426603428039735815364321143735136978028665060057446306231399722931712635805400339691234635342 | 6756675440709546273956401272412878922380731914065533261337476778963438988499200614920266819690367041833708811114099470388689971420314118332279288559497454 | [
[
8.55551871,
0,
0
],
[
0.00002694,
3.45387078,
0
],
[
0,
0,
13.24180985
]
] | [
[
3.10098012,
2.04676058,
4.91261703
],
[
5.45456577,
1.40711008,
8.32919294
],
[
7.37859345,
1.40711126,
1.70823505
],
[
1.17695243,
2.04675958,
11.53357504
],
[
3.10096677,
0.31982525,
1.70828814
],
[
5.45457912,
3.13404553,
... | [
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_4128"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037568707228001469102534 | 10375687072280014691025342999768156330226520290602994599643135361038952450907081592450453393354013396474892582672477397292403904116863136285650671587954379 | 2025-04-16T20:40:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.171316 | [
[
-0.00914411,
-0.07912146,
69.23715755
],
[
0.00914411,
0.07912146,
-69.23715755
],
[
0.00808777,
0.03134343,
-4.0546255
],
[
-0.00808777,
-0.03134343,
4.0546255
],
[
-0.02322791,
-0.00755606,
-1.91173348
],
[
0.02322791,
0.007... | [] | null | null | null | null | null | null | 69.237203 | 25.067949 | null | CO_8351717449855597853892368 | 835171744985559785389236800206392808723616812890455429191191092765229478961908370119143825475481930302151101875031974450284008087167246865291845074244385 | 13213006618763277928549197004931773218444957190692664834410709518224875574146147570546582404568486413771187476076700271507320804137052204791494795035848399 | [
[
3.97333888,
0,
0
],
[
-0.00000802,
3.59492606,
0
],
[
-1.98669748,
-1.79749911,
4.84149854
]
] | [
[
-0.00017369,
2.69632962,
1.2103744
],
[
1.98680675,
-0.89890257,
3.63112356
],
[
0.00004037,
0.89872474,
0.78864047
],
[
1.98659254,
0.8987022,
4.0528576
],
[
-0.00002037,
-0.89871218,
3.20938963
],
[
1.98665328,
2.69613907,
... | [
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_7038"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1094881088840809100315114 | 10948810888408091003151142421033628083199759110571908749504127188885305080473702575752628585806173020287201731328721300339014921424783135716288743006415146 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,982.64785 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-58.08195597,
-39.82969757
],
[
0,
58.08195597,
39.82969757
],
[
0,
58.08602788,
-39.7355761
],
[
0,
-58.08602788,
39.7355761
]
] | [] | null | null | null | null | null | null | 70.426688 | 46.934517 | null | CO_1661952862767118931371774 | 1661952862767118931371774040916949910403025302363061725036304599640446614743275759094464446247577017407458659921394268297510323055125403961066854811401271 | 10228514182713764134048313454815639788796807902970798030241092148173048651862795894001876652038487031906488543762624263337019564919299378632764728879966186 | [
[
3.84202231,
0,
0
],
[
0,
2.57994553,
0
],
[
0,
-0.00008268,
5.11893992
]
] | [
[
1.92101116,
1.28993137,
2.55946986
],
[
0,
0,
0
],
[
1.92101116,
0.50277726,
0.99760598
],
[
1.92101116,
2.07708553,
4.12133374
],
[
0,
0.78712132,
3.55707682
],
[
0,
1.79274142,
1.56186286
]
] | [
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_1761"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037703139103658217575678 | 10377031391036582175756787341773273121985500921935773315094601794732869101316177832944011016558023663578521171217934283176247277757157574727350123216814898 | 2025-04-16T18:10:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,892.497812 | [
[
-3.13505589,
8.51382771,
47.67932881
],
[
3.13505589,
-8.51382771,
-47.67932881
],
[
-3.10637074,
-8.51810262,
-47.67208759
],
[
3.10637074,
8.51810262,
47.67208759
],
[
-3.12146898,
8.46606384,
-47.66650463
],
[
3.12146898,
-... | [] | null | null | null | null | null | null | 97.188961 | 71.799486 | null | CO_8935791701361094606244324 | 8935791701361094606244324390489468861005877938232089949198401738765247521619160400668473614265830631547636670203080734015583420166070244137005427287937120 | 10932683887314619200660775237640719279831990491706607696462851943707866278001079524075954574532846925611574149744128694396985329297928959029380464496263399 | [
[
8.34590091,
0,
0
],
[
0.00002595,
2.96085414,
0
],
[
0,
0,
13.27762443
]
] | [
[
3.02500285,
1.75459932,
4.92590408
],
[
5.32092367,
1.20625453,
8.35172075
],
[
7.19781094,
1.20625549,
1.71285529
],
[
1.14811563,
1.75459848,
11.56476965
],
[
3.02499022,
0.27417231,
1.71290854
],
[
5.32093636,
2.68668166,
... | [
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_4219"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037769794652108475569854 | 10377697946521084755698548114421197890258143726243760926154785166780580001722953290399267980444629745819026078650823860230495083811796546160726576495078882 | 2025-04-16T17:24:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,037.278968 | [
[
24.84816803,
-3.96892732,
-2.145159
],
[
-2.8116785,
1.61066725,
17.09527517
],
[
-39.06869986,
-5.07459941,
-34.30943879
],
[
15.61373901,
2.83075042,
-7.07985978
],
[
-41.21725186,
-9.93327837,
-25.19042142
],
[
-12.2894467,
... | [] | null | null | null | null | null | null | 66.12556 | 31.552907 | null | CO_8900253086820758012022530 | 8900253086820758012022530226772055328481981483507066000670170399608109583038463817363014227837470635111839408819241924200461425989161747201156741460155210 | 12908187749619322836634162745884295000352678473741658815215225523494428537527710191574135468389341929145667768724462360866765127148507007318666447544724300 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.88097244,
4.87088444,
6.0386656
],
[
3.849624,
6.84559502,
1.24366602
],
[
1.97437747,
0.84341143,
6.14108563
],
[
3.90926899,
2.814723,
1.26825398
],
[
-1.86754557,
4.60931345,
6.14871261
],
[
0.012322,
6.789371,
1.2320... | [
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_7648"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5355316948911071150543951 | 5355316948911071150543951119064869940436429606024664982698110497128740793573594334636978310658382730637085708642527992434033447147396019709767357692222410 | 2025-04-16T17:14:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.202237 | [
[
57.23931785,
-92.41789702,
31.36764959
],
[
-57.23931785,
92.41789702,
-31.36764959
],
[
-123.02831278,
2.61240898,
34.37482666
],
[
123.02831278,
-2.61240898,
-34.37482666
],
[
57.23931785,
-92.41789702,
-31.36764959
],
[
-57.239... | [] | null | null | null | null | null | null | 127.76705 | 65.458372 | null | CO_4032155618400600155512847 | 4032155618400600155512847911663140482516480503337572840612180061870191972467713925916154054302075160552786474247169287339555315862731807421938365690408297 | 11434857919449247647539125853138417966377307260404271068020198860325521567559922781734528786201935175650727040494265747667764238765277698678547708622839979 | [
[
5.33104039,
0,
0
],
[
2.18227079,
5.23737937,
0
],
[
0,
0,
9.74593092
]
] | [
[
3.22545743,
3.10366627,
3.61567086
],
[
4.28785384,
2.13371326,
6.13026017
],
[
5.48673792,
2.13371504,
1.25725569
],
[
2.02657339,
3.10366469,
8.48867539
],
[
2.13432214,
0.48497656,
1.25729476
],
[
5.37898916,
4.75240312,
... | [
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_3208"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5338615164595246701325509 | 5338615164595246701325509550095253582318067710424331751642575030513383854584890262485347823961881964833511208643332658981774678921715018325792651592511025 | 2025-04-16T18:30:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.275363 | [
[
4.96947257,
-33.85337596,
-6.11677998
],
[
24.92922041,
62.28295859,
-8.6665927
],
[
76.34794796,
4.62793974,
-2.95971361
],
[
-17.42669135,
3.89944686,
-48.64272345
],
[
0.57276865,
5.87683379,
-5.95520666
],
[
15.04232793,
-... | [] | null | null | null | null | null | null | 84.450964 | 45.155985 | null | CO_5727190100015909333471796 | 5727190100015909333471796097785783944840061862889857290744801656439263061734208609535552081303134135480994300070566611098831451758434324949608290745713923 | 12800036480990353697728719165263190374050553899099197369657165117270310160163591598814250237840733888415829995422774028087485567072071608781392493152923055 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.698232,
6.64517999,
1.19263503
],
[
3.76111302,
2.824631,
1.23566402
],
[
-0.31846199,
6.59183601,
1.32113397
],
[
0.05812298,
2.97714999,
1.31441501
],
[
5.64722922,
3.01834924,
3.50867382
],
[
5.68608025,
-1.12201775,
... | [
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_5508"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5336541650034726912564366 | 5336541650034726912564366748326239950403307284517944531318479871921416687584820855704536302514934009555701608427373104242084509228257141796492864024938687 | 2025-04-16T16:45:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.498496 | [
[
-27.20029929,
-34.50012394,
-15.96671804
],
[
4.02612239,
4.40509264,
-6.16408915
],
[
9.90241059,
-14.31445057,
-14.01281072
],
[
-0.02753765,
9.9727795,
-4.37062888
],
[
6.67270832,
28.65548013,
-33.9550328
],
[
26.93355723,
... | [] | null | null | null | null | null | null | 64.634103 | 40.116965 | null | CO_6229235220439228198550753 | 6229235220439228198550753793383501667030201354704413713749051453279700142268544696320283542921031413724226198289231785684779568484574818629074243352801704 | 1661842091608195787707173709279566033702731634971753829173592522598381532955890075581537616236746743634048100602163087781329485607767253581076969878493713 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83986802,
3.45346402,
3.37517098
],
[
3.55849899,
2.23110903,
5.95676902
],
[
4.30506902,
2.29158901,
1.24134299
],
[
0.95528998,
3.07786602,
8.06401897
],
[
1.72525701,
0.46171302,
1.28394398
],
[
3.28860599,
5.07995602,
... | [
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_2368"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5334125117583718170994247 | 5334125117583718170994247371907089746468705640850777491543776365486222819225522589139660840265009786348602051411992069698606080673721067231237467648087118 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.229217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
8.42139934,
5.16806344
],
[
0,
-8.42139934,
-5.16806344
],
[
0,
-8.4355879,
5.18346237
],
[
0,
8.4355879,
-5.18346237
]
] | [] | null | null | null | null | null | null | 9.90088 | 6.59387 | null | CO_1248510906282487268387061 | 12485109062824872683870618680155336006803180606622711143718791834342835324007826575805338940796446888364636812667697217785693260589875293913110958871617882 | 4316809666859168757477425134934595053552346773128173195203980904371800384596032381362404932242731736950453153452248550898683399767170464068900404584793681 | [
[
2.95939557,
0,
0
],
[
0,
4.19531716,
0
],
[
0,
-0.00005739,
4.42719099
]
] | [
[
1.47969778,
2.09762974,
2.21359549
],
[
0,
0,
0
],
[
1.47969778,
0.81759428,
0.86279431
],
[
1.47969778,
3.37766514,
3.56439663
],
[
0,
1.28001221,
3.0763907
],
[
0,
2.91524726,
1.35080024
]
] | [
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_1711"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5346208441373780035584583 | 5346208441373780035584583016405460963695892064643826079990830824471187906593916746897088843068099047460726988233844828772251328649995350598103184086982852 | 2025-04-16T20:53:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.7012 | [
[
73.77154917,
-37.82692105,
18.08785864
],
[
-73.77154917,
37.82692105,
-18.08785864
],
[
-128.28795832,
1.49634731,
59.48998846
],
[
128.28795832,
-1.49634731,
-59.48998846
],
[
73.76968819,
-37.81963793,
-18.35380313
],
[
-73.769... | [] | null | null | null | null | null | null | 141.594944 | 85.774025 | null | CO_1122763420471613895382610 | 11227634204716138953826105175261377577745623709300008980265900277060601477438851770337276374114967589766992895942281251483360459822232964600989753639620474 | 6866551455630607199067258523775573059832445776535091265013242037776813474467271258558621718716300887411405437911286072987467466244452512037673539588234271 | [
[
4.82483195,
0,
0
],
[
1.26404449,
4.97707144,
0
],
[
0,
0,
8.70471036
]
] | [
[
2.49784117,
2.94940807,
3.22938562
],
[
3.59103541,
2.0276637,
5.47532522
],
[
4.67607933,
2.02766542,
1.12293505
],
[
1.41279727,
2.94940655,
7.58177589
],
[
1.86581903,
0.46087239,
1.12296995
],
[
4.22305757,
4.51619957,
... | [
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_3387"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5347670466580507058227010 | 534767046658050705822701016177071536137040621392332842896474523969943405343804407820305917717425168373344485855347665095042553428789690901465708220152151 | 2025-04-16T20:24:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.218061 | [
[
-5.81537796,
9.70267221,
-19.84424531
],
[
-2.03228726,
-1.46437394,
22.97916133
],
[
15.74322031,
-0.84978818,
5.24519112
],
[
12.11416048,
0.00472254,
5.87623214
],
[
-10.67610676,
26.91757761,
-23.61346255
],
[
-13.59482887,
... | [] | null | null | null | null | null | null | 53.80131 | 22.525664 | null | CO_2589863522947584796754134 | 2589863522947584796754134611178545325503732841153222105673067481394149437725180701152828761255623011405673145506123331519756246069117654859076560838918184 | 13332431236579784482266226382158325726127153774062807623453361962917465052235057830637682792333165680028715802261687430376839812152466610091010362177543365 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74479599,
6.61507203,
1.27938099
],
[
3.771019,
2.80527899,
1.189857
],
[
-0.10772599,
6.66523798,
1.11561502
],
[
-0.01978102,
2.81577601,
1.19236901
],
[
5.68710521,
2.7925292,
3.7054958
],
[
5.75610723,
-0.93049776,
3... | [
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_6132"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5348890767935867270076725 | 5348890767935867270076725791685577326262543074223577128412752911176852018828063107121271545357365638529562242034945153858791020517963152545085151889230737 | 2025-04-16T16:46:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.755453 | [
[
0.00865458,
-0.00865458,
0
],
[
-0.00865458,
0.00865458,
0
],
[
-0.00962684,
-0.01225764,
-36.64138573
],
[
0.00962684,
0.01225764,
36.64138573
],
[
-0.01225764,
-0.00962684,
-36.64138573
],
[
0.01225764,
0.00962684,
36.64... | [] | null | null | null | null | null | null | 36.641389 | 24.431673 | null | CO_8676041290597434815688919 | 8676041290597434815688919636241625872194360047669173190126008315651116705689727856651845768415928841721972012541785309181389902006397289040995095326676394 | 10690152820349042217505290615415757389833622729869206159070620147680258596560601808829567886935093506948469664045405003082104994252892545995181207951362106 | [
[
3.88024823,
0,
0
],
[
1.31772374,
3.64964799,
0
],
[
-2.59902138,
-1.82484885,
5.03203712
]
] | [
[
0.98818094,
2.73737598,
1.25800933
],
[
1.61076897,
-0.91257731,
3.7740279
],
[
0.32947136,
0.91240697,
0.81967778
],
[
2.26947837,
0.91239156,
4.21235956
],
[
-0.32943989,
-0.91238492,
3.33569634
],
[
2.92838955,
2.73718342,
... | [
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_6635"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5345170019040167463067279 | 5345170019040167463067279306804722282300591366612583669694916802996979551522526281850045890993372743449634396497363203328573222883712872616519103989167833 | 2025-04-16T15:14:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.328896 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
3.81917789,
14.04647012
],
[
0,
-3.81917789,
-14.04647012
],
[
0,
-3.81136306,
14.0298328
],
[
0,
3.81136306,
-14.0298328
]
] | [] | null | null | null | null | null | null | 14.556423 | 9.698247 | null | CO_1328232861549564784523871 | 13282328615495647845238715451274788792028719979304254163517712404609326573699017987925366468671924077003823278899839356521862374520425872919533823518242734 | 6327375487636983205110882068608210374404571416082133029128547811316445966038535126520917934212823294353521416088906427280272560303489186842192726879038245 | [
[
3.70258244,
0,
0
],
[
0,
3.86759438,
0
],
[
0,
-0.00006759,
5.03592974
]
] | [
[
1.85129105,
1.93376334,
2.51796481
],
[
0,
0,
0
],
[
1.85129105,
0.753724,
0.98142851
],
[
1.85129105,
3.11380268,
4.05450106
],
[
0,
1.1800123,
3.49939443
],
[
0,
2.68751438,
1.5365352
]
] | [
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_1507"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5343559919185604550315943 | 5343559919185604550315943038931785009759720920492990886185313206365128383118856048520711403376755090210668843493904143918137977712414222250624558769795865 | 2025-04-16T17:47:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,948.233199 | [
[
6.05916504,
22.28556596,
-24.20486937
],
[
-6.05916504,
-22.28556596,
24.20486937
],
[
6.09050167,
-22.29478001,
24.22655086
],
[
-6.09050167,
22.29478001,
-24.22655086
],
[
6.05916504,
22.28556596,
24.20486937
],
[
-6.05916504,
... | [] | null | null | null | null | null | null | 38.508646 | 33.100301 | null | CO_8210808246052555126612143 | 8210808246052555126612143217772091785819831309184281202392930761259141364335718112634033470049251325424003447934402724166475212147690482138461819857994115 | 1244021363205994654265042168117371977813345801797457271939181637156242079814790440504525778836273692599335714299809064786989443592829129293658371589383639 | [
[
6.36617569,
0,
0
],
[
0.00002505,
4.51702399,
0
],
[
0,
0,
9.89067247
]
] | [
[
2.30744744,
2.67678421,
3.66936894
],
[
4.05875341,
1.84023977,
6.22130364
],
[
5.49042554,
1.84024135,
1.27592781
],
[
0.87577531,
2.67678286,
8.61474482
],
[
2.30743491,
0.41827233,
1.27596746
],
[
4.05876594,
4.09875182,
... | [
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_4459"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5350819912242356311149802 | 5350819912242356311149802972312156702833496507513588930264372120604925119482639911363590259057496553093978677233726949548964845991695089091890928219194327 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.013644 | [
[
14.95525857,
28.46879016,
-17.65364519
],
[
-3.25661705,
4.60446013,
14.06916632
],
[
-20.81255159,
-12.75841753,
-59.0679698
],
[
-12.05969417,
17.09502319,
17.02687908
],
[
9.22556437,
-9.35774613,
-40.57952228
],
[
-6.30955687,... | [] | null | null | null | null | null | null | 67.229823 | 38.185766 | null | CO_9099372548697618481426992 | 9099372548697618481426992340267583345230265323469399927557814262269684825884563011257189508237511093752901129724174774049800920772764074508351843120989778 | 428465738637403824905141880598387482231584889751469683965810043715986954637809248033241792913538059752467421643206335101024316154124429882752456644481331 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83137298,
3.36891901,
3.30919998
],
[
3.48546898,
2.24373101,
5.88787802
],
[
4.44872398,
2.26578199,
1.25923003
],
[
0.73285599,
3.22335002,
8.163459
],
[
1.88762102,
0.61162301,
1.22839301
],
[
3.21748198,
5.00194598,
... | [
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_2114"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5352258484317012654636475 | 5352258484317012654636475116653414638477101844627034992622130559411890842720784940536147350577819074868707311943206483763585278208783097843384784819212243 | 2025-04-16T16:31:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,903.28563 | [
[
12.02612566,
-13.16859162,
69.84793697
],
[
-12.02612566,
13.16859162,
-69.84793697
],
[
12.0031149,
13.16709418,
-69.86146811
],
[
-12.0031149,
-13.16709418,
69.86146811
],
[
12.03419248,
-13.16598885,
-69.85265271
],
[
-12.03419... | [] | null | null | null | null | null | null | 73.600218 | 70.691624 | null | CO_1103988202832552291890097 | 11039882028325522918900973354664481353769225279096981307202500697487613384766650723265339480801721832779687831695544855462076578359079716176879931744095135 | 5915420295521058656206164365086947706505409319026763618144043338633529571959188298192842654540081296758102689505343945567953324105811946033019683015041696 | [
[
8.30967052,
0,
0
],
[
0.00002924,
4.76215516,
0
],
[
0,
0,
12.57183695
]
] | [
[
3.01187333,
2.82204889,
4.66406201
],
[
5.29782663,
1.94010667,
7.90777546
],
[
7.16656618,
1.94010835,
1.62180653
],
[
1.14313378,
2.82204734,
10.95003107
],
[
3.01185884,
0.44097137,
1.62185692
],
[
5.29784112,
4.32118431,
... | [
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_4362"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5349009179753962484180020 | 53490091797539624841800202574387579328375633875371087413095594921868998874913459197076084716570828881199647898825069969108730397020483415897154118796553 | 2025-04-16T15:44:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.742584 | [
[
119.55443867,
27.54205607,
12.42644869
],
[
-27.78810305,
-102.14986283,
-63.26182916
],
[
-48.47207595,
76.58419313,
8.29511538
],
[
27.60423245,
-66.93631622,
-48.29907766
],
[
20.83407934,
9.07484948,
47.47366461
],
[
14.572573... | [] | null | null | null | null | null | null | 123.324094 | 61.770812 | null | CO_8650936094504436746827357 | 8650936094504436746827357287821251267516326783252941286767839946656084090959483329919765594221309489548696164762346955103102028524196135429085735266912350 | 1678624017873029661288693245391929393290587967294092312998406251116966422876762260103274934306291990317210850252887410379943497993706579457055945467821803 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.414905,
7.01655298,
2.20054502
],
[
4.47919702,
2.59832099,
2.46648098
],
[
1.52082901,
6.723749,
2.300318
],
[
1.50113102,
2.391314,
2.47223499
],
[
2.95218701,
4.79376099,
4.63909099
],
[
2.94194002,
9.05348301,
0.0450... | [
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_287"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5351887123701212743377799 | 5351887123701212743377799129269931153217398365002504395764311220408013930305576989954721964902256537408590135526259457060032772163959564121339105111602731 | 2025-04-16T16:56:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.852972 | [
[
-1.9145319,
9.61701621,
35.07677538
],
[
13.06235919,
5.92396119,
-55.28289893
],
[
-9.28262665,
18.0091497,
-34.09728903
],
[
-18.94257916,
10.04728346,
45.7505455
],
[
67.63309478,
9.65301932,
-64.11159666
],
[
-30.31049023,
... | [] | null | null | null | null | null | null | 93.68945 | 40.651848 | null | CO_4555165197255536538172996 | 4555165197255536538172996412693004705213837057439396339570505779541771895294751099492868602756486519552823824840785471693299568534838342883182725633638854 | 10890016469434561858441400362775370169721941125287050002759448311596009532933922169233532548322141458963620090506281008827267602287173669488026863136891039 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.831698,
3.19940401,
3.50427499
],
[
3.36881,
2.19312902,
5.82449302
],
[
4.40432601,
2.05304199,
1.45145599
],
[
0.89798802,
3.376206,
7.74329602
],
[
1.93091302,
0.27232398,
1.41333501
],
[
3.287926,
5.13827601,
7.89371... | [
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_2642"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5326437074893883409322851 | 5326437074893883409322851534087505846831179091841736723795072994884083896383436271263365684168199586538165720061709119617911473043947881620527847526437738 | 2025-04-16T17:17:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,024.995935 | [
[
8.85922265,
-35.83645089,
-44.94381253
],
[
-11.31631285,
51.85925867,
-32.5208899
],
[
13.55048628,
80.64061676,
-21.09922627
],
[
95.11527627,
21.87204786,
-101.38718591
],
[
-30.77702645,
-71.64900936,
-16.88313248
],
[
12.6908... | [] | null | null | null | null | null | null | 153.447436 | 73.345598 | null | CO_6959207310013409697716877 | 6959207310013409697716877445866719089930153262175620387450591187965499210491253431337964690949388572883183279041516033774377415821439269804336700331405230 | 2499416912931295950929892670182702943551473616900165442892365838541032208807558495178901460898787467798235872991441826993032852627852031466834603707712650 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.02546646,
4.36980846,
6.10286062
],
[
3.863972,
7.07946898,
1.320341
],
[
1.84640447,
0.16845744,
6.13975862
],
[
3.65410099,
3.389483,
1.47805
],
[
-1.68990754,
4.68063543,
6.01851263
],
[
-0.01170402,
6.90654799,
1.000... | [
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_7622"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5332290932639168741756400 | 5332290932639168741756400459915558433656989086139267798827740663586368020515029799145745033963957075949090040603106238767000970375927245814295736295992035 | 2025-04-16T18:46:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.204362 | [
[
18.7978252,
12.64009562,
9.41771866
],
[
-2.59882206,
-8.81511082,
36.24980109
],
[
-21.10969966,
-4.69487377,
2.36891551
],
[
-1.22522531,
-3.62884976,
15.26160681
],
[
-29.53923574,
-20.34854086,
-5.29990234
],
[
-14.74166742,
... | [] | null | null | null | null | null | null | 41.349922 | 26.201046 | null | CO_4444194221985936096849021 | 444419422198593609684902111334144442082823307642786624937872695216003124073159996321652654292425223409793964742288443003202400028185889307303647800915172 | 9683681032906738991587546103380718001171120492534015827617194067304030958727333464772482256249228499985143146822507495358129336527045113379044286121507139 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80127101,
6.62761898,
1.16380302
],
[
3.82238201,
2.82200999,
1.19398797
],
[
0.06560401,
6.71621701,
1.19988899
],
[
-0.027273,
2.86199398,
1.156471
],
[
5.60586222,
2.87622621,
3.72499979
],
[
5.7310002,
-1.01044777,
3... | [
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_6144"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5332969494782108311363115 | 5332969494782108311363115373445681297060240017339464376558560472984327593879226625150427181605675066326647648779978565564751360536154803372273952418790214 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.574663 | [
[
3.59626793,
-3.51035996,
-25.50753012
],
[
-12.72209958,
20.51849583,
3.51550236
],
[
14.37099501,
6.78047276,
-9.04105729
],
[
9.22422829,
3.18633194,
-7.27437193
],
[
12.87125444,
23.43721087,
13.58295627
],
[
16.62719253,
-... | [] | null | null | null | null | null | null | 63.992422 | 32.05459 | null | CO_4980004231692130407523093 | 498000423169213040752309390561933107542616926140505381510271397081708350338492577943473282068815734072639425557510365842746192235093342232675477664288677 | 2278182309939341003419718565157244732410665101215471401836108685475123007482765934357305988896093346761625698199217977952002323257731504068756734595009132 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75523698,
6.66460302,
1.23145499
],
[
3.78753701,
2.719239,
1.266924
],
[
-0.09014201,
6.573244,
1.15603401
],
[
0.05022898,
2.77325001,
1.22780002
],
[
5.64049925,
2.86058023,
3.6377238
],
[
5.67868923,
-0.79406475,
3.5... | [
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_5979"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5339241946164356363901403 | 5339241946164356363901403246095735473396852368452959597545961027177416109822075648391807985256871580592196673775955681716008147028441038873925610430936243 | 2025-04-16T16:57:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.607223 | [
[
-106.75805201,
67.33665312,
17.55761349
],
[
-15.27636218,
-32.6286195,
-42.27150803
],
[
45.35530175,
69.93092054,
51.37288752
],
[
0.91522504,
-36.57678862,
39.4294306
],
[
27.89455236,
-21.64933355,
-30.20996675
],
[
17.9449096... | [] | null | null | null | null | null | null | 127.435381 | 60.462122 | null | CO_1222640477814624976398186 | 12226404778146249763981868574671766897714080441817506422510205431597324746973576114515032496630201905786976096345459811664468985125974127254680783516861998 | 8768064813664950554798039292219791641409107874632047130133271073368200410896528783372750572484288294636712313808068209713107949861700719107832137436038431 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84382898,
6.67088599,
1.31880099
],
[
3.727988,
2.967146,
1.33212901
],
[
0.02724199,
6.39820101,
1.13572101
],
[
0.16823402,
2.720144,
1.06602598
],
[
5.77064023,
2.76417123,
3.52705083
],
[
5.67853423,
-1.07794178,
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_5126"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5337306543737836283494641 | 5337306543737836283494641942286954035793992105454983891965124903024307256560729325153390622366960211056771381130257437191555977579969020903100171880126789 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.114549 | [
[
0.0395991,
-0.0395991,
0
],
[
-0.0395991,
0.0395991,
0
],
[
-0.00454049,
0.00382701,
4.16538428
],
[
0.00454049,
-0.00382701,
-4.16538428
],
[
0.00382701,
-0.00454049,
4.16538428
],
[
-0.00382701,
0.00454049,
-4.16538428
... | [] | null | null | null | null | null | null | 4.165389 | 2.795593 | null | CO_3287897185330665334765530 | 3287897185330665334765530910133483164381447511264914838243672347777326321913231756227040137293010880086711113538936864573216708817627523630076854489763457 | 2284855357880713027937526629400573076723076343156418532627065306622547778300518317967229089631007719499482183988721093321517527681042154164923090206006314 | [
[
3.718483,
0,
0
],
[
0.55464436,
3.67688529,
0
],
[
-2.13659719,
-1.83847148,
4.75909133
]
] | [
[
0.41584805,
2.75780451,
1.18977257
],
[
1.72068251,
-0.91939036,
3.56931824
],
[
0.1387002,
0.91921582,
0.77521696
],
[
1.99783019,
0.91919818,
3.98387385
],
[
-0.13867745,
-0.91919625,
3.15476263
],
[
2.27520779,
2.75761025,
... | [
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_6551"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5333880662461523372027779 | 533388066246152337202777914326441848339255180458384633028656104069739016945154915773191893135345960003405312006324348273648354596961058690046008602673414 | 2025-04-16T16:33:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.660304 | [
[
-0.03907446,
0.03907446,
0
],
[
0.03907446,
-0.03907446,
0
],
[
-0.01053652,
-0.04822565,
-27.91437994
],
[
0.01053652,
0.04822565,
27.91437994
],
[
-0.04822565,
-0.01053652,
-27.91437994
],
[
0.04822565,
0.01053652,
27.91... | [] | null | null | null | null | null | null | 27.914424 | 18.628036 | null | CO_9093240659735725145289212 | 9093240659735725145289212673938656093624158147704049761096175015877362629810886313757464078323848309651532252896771563119076282574909534106818732694774560 | 8881186951890581937618787165481120191780548618121401624160348302480815924134534739426888203768365288925937443824517365165131927960843796579198338732439255 | [
[
4.18477005,
0,
0
],
[
0.20909886,
4.1795428,
0
],
[
-2.19697161,
-2.08980674,
5.34236814
]
] | [
[
0.15665509,
3.13481581,
1.33559189
],
[
2.04024168,
-1.04508026,
4.00677596
],
[
0.05231874,
1.04487886,
0.87022809
],
[
2.14457785,
1.04485658,
4.47213982
],
[
-0.0522981,
-1.04485923,
3.54141216
],
[
2.24919469,
3.13459461,
... | [
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_6453"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095155586573706814785432 | 1095155586573706814785432159253430815902759232382180320000290430320984190466463663975903711636907954538808406686844754152536569185689994087370752775875826 | 2025-04-16T20:29:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.952147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
11.95276213,
15.81294568
],
[
0,
-11.95276213,
-15.81294568
],
[
0,
-11.94936887,
15.81886443
],
[
0,
11.94936887,
-15.81886443
]
] | [] | null | null | null | null | null | null | 19.82483 | 13.215661 | null | CO_3166788329856357885042417 | 3166788329856357885042417561344364073912746890737214759572573085194968929532529090541931241291841852674445763422200859735836700376082928520025359467409385 | 3850024571625708930399371386764789586982281554218918129928400843405233752923469631085700542329711969826866619881132027075037288286265646383240577995372712 | [
[
3.7359586,
0,
0
],
[
0,
4.32663857,
0
],
[
0,
-0.00006826,
5.20732759
]
] | [
[
1.86797936,
2.16328498,
2.6036638
],
[
0,
0,
0
],
[
1.86797936,
0.84318476,
1.01483143
],
[
1.86797936,
3.48338514,
4.1924961
],
[
0,
1.32007263,
3.61849638
],
[
0,
3.00649733,
1.58883121
]
] | [
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_1757"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095237522757091590706856 | 1095237522757091590706856883928149787341195412515026995363737932829813965836905033194718696057289166296023299769410610042078167837843968945957394756999800 | 2025-04-16T16:56:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,973.813725 | [
[
-0.21065939,
-0.29737201,
453.17137374
],
[
0.21065939,
0.29737201,
-453.17137374
],
[
0.18849518,
0.29707813,
-289.75378273
],
[
-0.18849518,
-0.29707813,
289.75378273
],
[
-0.0583423,
-0.00176303,
-59.46401111
],
[
0.0583423,
... | [] | null | null | null | null | null | null | 453.17152 | 267.463185 | null | CO_6058664237566650235151406 | 6058664237566650235151406985740726069712385777974994054652992031861229136893542691924089317961301219314877121743555418236669054189589183219022939084675781 | 4684589205891149388323531210913562329909204851378158839480630659684938337136624598139731206902298543804733255722162561499443495736572171911379940654537636 | [
[
5.36434032,
0,
0
],
[
-0.0000076,
2.8884913,
0
],
[
-2.68219995,
-1.44431064,
5.78705963
]
] | [
[
-0.0002296,
2.166468,
1.44676468
],
[
2.68236198,
-0.72228718,
4.34029449
],
[
0.00005694,
0.72211151,
0.94266466
],
[
2.68207532,
0.7220692,
4.84439462
],
[
-0.00002191,
-0.72213109,
3.83619447
],
[
2.68215406,
2.1663118,
... | [
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_6865"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095539192948598119663217 | 10955391929485981196632172378999310678001784657606214951576386073379514417326541397103710283727704308728750724165960915271579323912767214004673331336921683 | 2025-04-16T18:05:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.812951 | [
[
13.76518276,
-1.91287363,
-5.61824943
],
[
20.77794061,
-0.89378818,
-26.83516793
],
[
-25.22229684,
-4.62437859,
36.89811617
],
[
-16.31027294,
-12.35328815,
1.88628076
],
[
-6.01325535,
-21.97080805,
-5.78590939
],
[
-2.80497579... | [] | null | null | null | null | null | null | 85.050585 | 36.189032 | null | CO_6057231390143050204684754 | 6057231390143050204684754804829155402367712537757038553199710594091380294034054290868487920540998617851445410474927213861702575023492339250456248975886477 | 956205841679019577555524038145058992444735925152425029287399534784589396759451442179754216904561584237903758913108341543117279201212889816351838957528708 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.948008,
6.444199,
1.30945202
],
[
3.723832,
2.704677,
1.17683898
],
[
0.298394,
6.812186,
1.02066602
],
[
0.00136602,
3.00309598,
1.06288701
],
[
5.64984023,
3.07050421,
3.51428882
],
[
6.04453825,
-0.73501476,
3.6474848... | [
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_5762"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095577522300370310641490 | 10955775223003703106414901434736918788838114210826898504076444034357912152401420441221550044651955086643769474618574933729350942569705116367436883908245735 | 2025-04-16T19:01:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.989683 | [
[
-17.13941503,
-8.97835627,
10.19408046
],
[
-6.28343965,
-9.18446103,
-4.67256233
],
[
8.03276007,
7.81767882,
19.46107035
],
[
-15.58976279,
20.62334266,
-7.02904551
],
[
-11.44820072,
6.32400421,
4.14036558
],
[
22.58179754,
... | [] | null | null | null | null | null | null | 62.498724 | 34.794512 | null | CO_1183966397443165378312778 | 11839663974431653783127789805456068732854061942759524908461749514352154248631624242577720218758840431489773775534578768332468672919912715737973563943361854 | 565191924169220734612470276631726294921846120652730536620679969376740659325810793696089926503243872442780246237859541302169233170421565587703785771351204 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.36941999,
6.94602398,
2.260245
],
[
4.37657701,
2.36899499,
2.26734602
],
[
1.48880199,
6.98179202,
2.48088402
],
[
1.60660298,
2.37449399,
2.09140999
],
[
3.045597,
4.69397699,
4.52336797
],
[
2.96029199,
9.28344498,
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_555"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095505690386947540523471 | 10955056903869475405234716347784362529411137452877957431051863107350284271154232608819731736229604042936649962797402098502484106664578780921081812901595899 | 2025-04-16T20:11:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.026659 | [
[
12.76117431,
8.83800974,
-8.83939507
],
[
-12.76117431,
-8.83800974,
8.83939507
],
[
-16.35951303,
-18.853362,
23.85815931
],
[
16.35951303,
18.853362,
-23.85815931
],
[
12.78161034,
8.83401484,
8.72520086
],
[
-12.78161034,
-... | [] | null | null | null | null | null | null | 43.115968 | 28.905453 | null | CO_1172858831348137374568479 | 11728588313481373745684793753529788283680051871580231128478446968503046260688604141709860327893857190783216149230503137110916233968413700861806110865306645 | 4650810987514838390198851566335359057274684771634702807391686048379730487270840984832204960832309815173279118514639499511317474752018769297805253122022010 | [
[
4.89261516,
0,
0
],
[
0.2602253,
5.20071574,
0
],
[
0,
0,
8.75944346
]
] | [
[
1.92754688,
3.08193921,
3.24969105
],
[
3.22529337,
2.11877634,
5.50975251
],
[
4.32558054,
2.11877812,
1.12999573
],
[
0.82725977,
3.08193763,
7.62944793
],
[
1.79743433,
0.48158153,
1.13003083
],
[
3.35540592,
4.71913417,
... | [
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_3738"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1038211827799888419153153 | 10382118277998884191531539555635331721390568932178427531492729571607021059948704037381764806915414951915384647115004254714238840264673978734720085289462231 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.393772 | [
[
-0.00232276,
-0.33927319,
0.02357758
],
[
-0.31014721,
0.44140542,
0.39941362
],
[
0.00245583,
-0.44702348,
-0.65629781
],
[
-0.07204813,
-0.29388787,
0.18312202
],
[
0.00223895,
-0.00936806,
-0.35798129
],
[
0.30959455,
0.440... | [] | null | null | null | null | null | null | 1.048013 | 0.505958 | null | CO_1297582688861201351415316 | 12975826888612013514153168572460383094464559382409422944041041647178249950719032664685210458876277750077765552219629493535513767373395336170549528812109838 | 11990299899644132472350983985441345750378841582059573795362393403507759019151487483873889727418214135638762069709668213172061504776938596582624178622646029 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90152746,
4.71543487,
6.06401809
],
[
3.83309279,
6.66083017,
1.1887517
],
[
1.901524,
0.96882921,
5.92312266
],
[
3.79791846,
2.8450208,
1.24662614
],
[
-1.90166515,
4.79366884,
6.06847898
],
[
-0.03006407,
6.66077136,
... | [
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_7792"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1038287658550522335033563 | 10382876585505223350335635936541223223999355773117614345080004067397949770932481426211190643653700904499978793610098831036212652533337233162694438019794200 | 2025-04-16T20:22:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.534844 | [
[
-22.04234542,
25.85452019,
7.22590138
],
[
15.98585308,
15.53971806,
-0.24480152
],
[
14.03228156,
33.46873866,
6.34065567
],
[
-16.37698982,
12.98553954,
-11.25901301
],
[
30.16616975,
-2.30492712,
-7.57400358
],
[
24.95172069,
... | [] | null | null | null | null | null | null | 66.49747 | 32.926651 | null | CO_1108034562427608803641635 | 11080345624276088036416350119952647607864978800253226838037059481896920688880428910697322982471672108126300768468842169931856875159927234196962052232676697 | 1084470931366900408837162008123541160484842293534096311905420201297765842170201335157374018111667407706831004597648372896184951344021443245459048205059309 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.501298,
6.97359797,
2.19489901
],
[
4.40858699,
2.34567802,
2.33440802
],
[
1.47095099,
6.87251798,
2.38389202
],
[
1.48271798,
2.277065,
2.41273001
],
[
2.96091002,
4.71283999,
0.00136099
],
[
2.91377398,
0.06411602,
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_363"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095857928049823968269715 | 10958579280498239682697158471154685110088662819319331671413150551761674907948124286155351339081740122212158500448461413495284455985723575963156711241304511 | 2025-04-16T20:04:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.6171 | [
[
6.72315198,
-66.84583265,
6.40060018
],
[
-48.34143354,
40.5467097,
-4.51101024
],
[
28.28523439,
49.4224366,
37.70603855
],
[
-23.41736941,
-43.11586727,
49.93386126
],
[
-11.73684849,
-28.69405798,
67.75521567
],
[
-20.5906558,
... | [] | null | null | null | null | null | null | 105.377894 | 64.750702 | null | CO_7035588010603967921797667 | 7035588010603967921797667687300791607749267941035507605683212170293373236439333307977380069277350913543463034418401439788197549754180473745190624576743537 | 11467370549973533384776133240857305752386397702903368940699566705532608722526062849518630353189094869813310467834468642392464058645368214363394584006658055 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.06583799,
7.36551098,
2.20547298
],
[
4.44081003,
2.19819801,
2.36757601
],
[
1.17900199,
6.61515902,
2.544905
],
[
1.733392,
2.799918,
1.57365302
],
[
3.13348599,
4.56752199,
4.21467899
],
[
3.041702,
0.15890002,
0.1532... | [
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_504"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095938442475463104741412 | 10959384424754631047414124372040416787043910337619697146761825239887498497030598085148228107633026883877551241177939336632937536010509219553933551329984400 | 2025-04-16T19:49:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,868.42715 | [
[
8.26262444,
0.37221176,
51.9586624
],
[
-8.26262444,
-0.37221176,
-51.9586624
],
[
8.25680365,
-0.37221884,
-51.96143307
],
[
-8.25680365,
0.37221884,
51.96143307
],
[
8.27397948,
0.37538107,
-51.94089881
],
[
-8.27397948,
-0.... | [] | null | null | null | null | null | null | 59.838285 | 52.640928 | null | CO_3761212918468226675213865 | 3761212918468226675213865925455994744160579824290303654616719935772040293913602137410137560104894368421447054271178365428103955792269828881432695908223683 | 6376704199732861489556642686134157096617397087770804238201202645963124839045218374636257077791759548773617024168562110553259429666755738281826084236373391 | [
[
10.0150811,
0,
0
],
[
0.00003114,
3.55302496,
0
],
[
0,
0,
15.93314931
]
] | [
[
3.63000342,
2.10551918,
5.91108489
],
[
6.38510841,
1.44750544,
10.0220649
],
[
8.63737313,
1.44750658,
2.05542635
],
[
1.37773876,
2.10551818,
13.87772358
],
[
3.62998826,
0.32900677,
2.05549024
],
[
6.38512363,
3.22401799,
... | [
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_4185"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095755633806405141573788 | 10957556338064051415737880224642598434151913707946202248621654659287823940196884946730735633748843892817223230485148166406413803907998996905321277301370788 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,949.655826 | [
[
11.37901414,
-55.63545808,
25.28322068
],
[
-11.37901414,
55.63545808,
-25.28322068
],
[
-27.22510138,
-14.50242084,
7.26958627
],
[
27.22510138,
14.50242084,
-7.26958627
],
[
11.37901414,
-55.63545808,
-25.28322068
],
[
-11.37901... | [] | null | null | null | null | null | null | 62.30952 | 43.593287 | null | CO_1270493235791538753893679 | 1270493235791538753893679520680965425117011823375404937422613753803968964529131552874631329743078277663888567742319955278820747914933171525669812924016366 | 9726071713771700621475299569727032888062559529919285551814234208031317946789374341672668936017605381872077962432347958148157978505931983194551045346272099 | [
[
5.6333173,
0,
0
],
[
1.47585735,
5.8110672,
0
],
[
0,
0,
10.1633375
]
] | [
[
2.91639834,
3.44363321,
3.77052591
],
[
4.19277648,
2.36743437,
6.39281215
],
[
5.45963857,
2.36743638,
1.31110254
],
[
1.64953627,
3.44363143,
8.85223564
],
[
2.17846978,
0.53809965,
1.31114329
],
[
4.93070506,
5.27296815,
... | [
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_3393"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1095731328186551529388651 | 10957313281865515293886516066476943025396152252766663109077544543107691307910434159972622738944580450062241301064043978034663140374026025147340933970218933 | 2025-04-16T18:09:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.703599 | [
[
20.72147318,
44.76767976,
3.08728494
],
[
17.4022811,
-32.57827381,
-4.78940122
],
[
-19.41098371,
-24.10215619,
-23.0951183
],
[
-4.57580327,
20.71670874,
-12.30777004
],
[
-30.50540784,
-7.31915534,
8.44976939
],
[
-12.94542968,... | [] | null | null | null | null | null | null | 68.536855 | 40.600833 | null | CO_1271980859795445251250187 | 12719808597954452512501872710615874257988752595955886260748822730447158534225733393813637362567894377373240792107080671225433303833486606013842016988484621 | 1855189142303726730730084615071087745650747719488516318312549566125838504008443460451927889463915302360100086463582447778610885107153694229548880001341875 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.817125,
6.44956602,
1.26077702
],
[
3.77047099,
2.78940902,
1.23768701
],
[
0.04587501,
6.74851201,
1.265571
],
[
-0.00150599,
2.92738198,
1.13339803
],
[
5.68448224,
2.99554223,
3.55732379
],
[
5.73601024,
-0.8773408,
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_4835"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096018710220404525881455 | 10960187102204045258814551192486278045242507427501982145608990825975564603056745128138764631290916310707869803887692424214564460502445973435830444782655313 | 2025-04-16T15:45:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.659396 | [
[
-11.41266646,
31.51646866,
-0.10605039
],
[
19.08622099,
-46.15419158,
4.31673591
],
[
-19.19016549,
-56.27696569,
-12.84050557
],
[
-30.80463404,
39.50227629,
-23.78723745
],
[
43.60774409,
29.3010806,
34.48608912
],
[
2.13502113... | [] | null | null | null | null | null | null | 76.624308 | 52.370366 | null | CO_1161344090643415571306373 | 11613440906434155713063732138852224101233517575837060560662080035075216983419437319959333266387392089747788034941016452824474955074403940560477252491089140 | 9228364147223324880592093983885048391685100165361104455559984249705279814577997081663135669967670286164277899721198789911730528317593326020381885911166466 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84800001,
6.57651199,
1.03596501
],
[
3.64709998,
2.85111399,
1.31344302
],
[
0.07816599,
7.07571098,
1.12457003
],
[
-0.05488198,
2.93584702,
1.45614201
],
[
5.46632024,
2.98404522,
3.72755783
],
[
5.86674321,
-0.72286179,
... | [
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_5519"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096054085217312643985458 | 10960540852173126439854585759550422583847136417395168562417977232773525093812111427041809839535634557201610316267952712491266721652563678220420664276930369 | 2025-04-16T18:14:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.764937 | [
[
-13.37949592,
-20.45401764,
-1.28113301
],
[
5.84303453,
25.42796784,
13.25379972
],
[
1.68007778,
-30.55343077,
-17.7593949
],
[
-16.97715598,
20.57154878,
20.82553659
],
[
-66.37850566,
56.86078135,
34.98068082
],
[
-53.59544006... | [] | null | null | null | null | null | null | 94.14299 | 54.004289 | null | CO_3919990756253350420719497 | 3919990756253350420719497998530949223252718335369196913615622241496504929031186151668204801571337650259726558184185730523677903375631021146436627681435585 | 6547913620889920854480349372078128960567703143519954494393648904078209507958524229351836190439119082689007037862350194660941942034575988917821263757942245 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.89209,
6.63819501,
1.13030599
],
[
3.82079199,
2.67080701,
1.23348598
],
[
-0.080028,
6.801655,
1.21122301
],
[
0.00975898,
2.99254699,
1.21166202
],
[
5.65806121,
2.9292622,
3.61830279
],
[
5.76319624,
-0.72433978,
3.72... | [
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_4776"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1038449708805392088529452 | 10384497088053920885294522667049843886895230405782603411553094063136179428376344546294065222443200906509640797140778691556023924458418624104065290065676543 | 2025-04-16T18:43:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,907.139784 | [
[
-7.55075499,
-54.21779847,
15.19409917
],
[
7.55075499,
54.21779847,
-15.19409917
],
[
0.86678931,
-24.68385208,
0.06190345
],
[
-0.86678931,
24.68385208,
-0.06190345
],
[
-7.55075499,
-54.21779847,
-15.19409917
],
[
7.55075499,
... | [] | null | null | null | null | null | null | 90.439989 | 59.469153 | null | CO_2959680111108898285813375 | 2959680111108898285813375349125946654751774493587385035018496159801116467111432454334412093527846331745686024677422899337604630366122681042570172170256107 | 10232245649586556693272975016327083861010671861789261324191295007621172131271902903741285887954871627859410100762000478998065312114410999978477757317786463 | [
[
6.62056027,
0,
0
],
[
2.3929467,
6.62750709,
0
],
[
0,
0,
12.04070501
]
] | [
[
3.81769277,
3.92745446,
4.4670157
],
[
5.19581445,
2.70005245,
7.57368944
],
[
6.68469534,
2.70005471,
1.5532888
],
[
2.32881191,
3.9274524,
10.48741648
],
[
2.62121958,
0.61370109,
1.55333707
],
[
6.39228765,
6.01380596,
... | [
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_3600"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1038481527271637171651343 | 10384815272716371716513434011634722021952701117867981514330912624514616186917016606434919831316518203189941551409484724648475747890932215081319006824984795 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.2286 | [
[
25.22084157,
-74.90705364,
27.58676274
],
[
-25.22084157,
74.90705364,
-27.58676274
],
[
-59.33252216,
-15.84687773,
18.08840423
],
[
59.33252216,
15.84687773,
-18.08840423
],
[
25.22084157,
-74.90705364,
-27.58676274
],
[
-25.220... | [] | null | null | null | null | null | null | 83.714915 | 56.825108 | null | CO_3462957229566198487477008 | 3462957229566198487477008909425965653628819350487781546823803777962174915841107822710735761300301102041595191416751732821581762132575917394185030887402620 | 2543094877617231695094080322230845701822198750578118450184609132852519882319433853790509378946016074954251122997822204011316500484974252368210976214736498 | [
[
5.59594976,
0,
0
],
[
2.02260971,
5.60182147,
0
],
[
0,
0,
10.17726257
]
] | [
[
3.22685936,
3.31963413,
3.77569184
],
[
4.39170031,
2.28218719,
6.40157084
],
[
5.65015915,
2.2821891,
1.31289887
],
[
1.96840055,
3.31963239,
8.86436393
],
[
2.21555465,
0.51872354,
1.31293967
],
[
5.40300504,
5.08309789,
... | [
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_3675"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096154039168730234151919 | 10961540391687302341519194624472657558239458107336548503257679095552751976989699326885988944882209566979903369044540461867735209277982767493456498981839584 | 2025-04-16T17:09:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.766962 | [
[
-62.94076065,
43.26078205,
2.58471731
],
[
7.33374963,
-31.87367334,
31.16388855
],
[
71.57695415,
-36.34536394,
-1.00533772
],
[
-37.62932367,
43.14021438,
-15.48593013
],
[
-9.22239506,
-63.27678045,
-57.61417429
],
[
-45.411768... | [] | null | null | null | null | null | null | 86.072043 | 59.097883 | null | CO_9113052648186341316779399 | 9113052648186341316779399698225159091653064841070193417993734025714054281049551140692040787850092494721030245277685073311671316026309492833420258517137303 | 5818279707215094648622035344002395678232093220154328740374428723109146642575789185173698362316321963634054591737876692237006983204503800744732264431018652 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.6998,
6.62082699,
1.32747399
],
[
3.714235,
3.02795201,
1.23091402
],
[
-0.10882498,
6.61402002,
1.13962702
],
[
0.11130698,
2.694176,
1.12703499
],
[
5.79827921,
2.91134225,
3.60601884
],
[
5.82711324,
-1.05821379,
3.56... | [
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_4660"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037990703796067012537595 | 10379907037960670125375955001557124395863683567264800566777538376295383429528984993972173810366874873446585716533363905866915061709011043699043226955859843 | 2025-04-16T21:40:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,904.57616 | [
[
14.54038997,
-15.21339503,
57.48921987
],
[
-14.54038997,
15.21339503,
-57.48921987
],
[
14.52219263,
15.21362606,
-57.50002905
],
[
-14.52219263,
-15.21362606,
57.50002905
],
[
14.51765894,
-15.85940123,
-57.50543024
],
[
-14.517... | [] | null | null | null | null | null | null | 69.031738 | 64.380577 | null | CO_5588780013510743901039762 | 5588780013510743901039762403228858798004331532289826485971999701509054427592448289071349816851914475023126561718241111122357330268822168500127023257436426 | 10946363044082604018530206594768613504970446564836058985426612224316456645207740672364657615192125678470245220732481160624032577759788242436776666087935535 | [
[
8.08711362,
0,
0
],
[
0.00003052,
5.16428047,
0
],
[
0,
0,
12.3512788
]
] | [
[
2.93120757,
3.0603478,
4.58223636
],
[
5.15593604,
2.1039326,
7.76904257
],
[
6.97462524,
2.10393434,
1.59335376
],
[
1.11251843,
3.06034626,
10.75792524
],
[
2.93119258,
0.47820763,
1.5934033
],
[
5.15595103,
4.6860729,
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_3902"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1037670514111485328296065 | 10376705141114853282960658947831141339835820003711564973779355702238774310858112196689743910605135322706196961557095446653277449202968500442798510082202264 | 2025-04-16T17:18:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,899.386852 | [
[
-1.42143056,
-1.29261403,
2421.06155809
],
[
1.42143056,
1.29261403,
-2421.06155809
],
[
1.39308827,
1.34936828,
-2180.05627626
],
[
-1.39308827,
-1.34936828,
2180.05627626
],
[
-0.00618488,
0.00912316,
16.72854133
],
[
0.00618488... | [] | null | null | null | null | null | null | 2,421.06232 | 1,539.282668 | null | CO_6103843189655418584234163 | 6103843189655418584234163828081370720532340444272072258299483798490927620217104658267154140440243815514828858562913799412077365341592710730400981947558555 | 7453512765083845031866529781618425112221427813132819366404466713393693066471224831959766595033577332809246714166065402584394716119039857414341728956779121 | [
[
4.8984548,
0,
0
],
[
-0.0000064,
2.09933791,
0
],
[
-2.4492555,
-1.0497449,
5.3159164
]
] | [
[
-0.00020931,
1.57456862,
1.32897905
],
[
2.44940197,
-0.52497556,
3.98693725
],
[
0.00005205,
0.52482161,
0.86591934
],
[
2.44914047,
0.5247714,
4.44999702
],
[
-0.00002048,
-0.52485961,
3.52387754
],
[
2.44921295,
1.57445257,... | [
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_7080"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1094612298004558274252543 | 10946122980045582742525437937859086040170822423599243799353299083490957002831530374165337121152983128479205457614001572383643397327987358512248741434194861 | 2025-04-16T16:08:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.791721 | [
[
32.11822315,
-35.2348085,
19.65062895
],
[
-32.11822315,
35.2348085,
-19.65062895
],
[
-54.19818777,
-12.97344979,
26.50158981
],
[
54.19818777,
12.97344979,
-26.50158981
],
[
32.11822315,
-35.2348085,
-19.65062895
],
[
-32.118223... | [] | null | null | null | null | null | null | 61.709709 | 33.701102 | null | CO_1169528499949420464595744 | 11695284999494204645957441404375873401711548318798344494725960597955888259618767237835824773003609830574320351051992003843407426232266282908086169685692352 | 7792110793326738879344644542242395222408056469025620271680234236026893932633738552671579853452857496536681799641193681778533082062187762551709848925334140 | [
[
5.12354622,
0,
0
],
[
1.0798292,
5.34501686,
0
],
[
0,
0,
9.21667365
]
] | [
[
2.49694478,
3.16745204,
3.4193203
],
[
3.70643039,
2.17756495,
5.79735371
],
[
4.85865125,
2.17756686,
1.18897988
],
[
1.34472394,
3.16745033,
8.02769424
],
[
1.9570303,
0.49494381,
1.18901683
],
[
4.24634488,
4.85007333,
... | [
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_2993"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5369509687485980989488024 | 5369509687485980989488024040816009172580431159048075426811507964294610099521794767354763078532564505565541387067493272580590428339765880627689783489246892 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,944.467491 | [
[
77.31093687,
-59.84393975,
26.82790576
],
[
-77.31093687,
59.84393975,
-26.82790576
],
[
-144.82423353,
10.19115605,
55.79461067
],
[
144.82423353,
-10.19115605,
-55.79461067
],
[
77.32434202,
-59.85312604,
-26.47026025
],
[
-77.3... | [] | null | null | null | null | null | null | 155.534423 | 85.255088 | null | CO_7635240940405107655712224 | 7635240940405107655712224109297580504609832201298652645929335702897093927829135174429213651323350254426344219075945410136262083998391427728219138847855306 | 5070021077773276928610471849310996805079562629486005252976507816295212940393894991590430809419482669459260533531875733027914328779400142646057303281057410 | [
[
4.91964028,
0,
0
],
[
1.53625486,
5.00554281,
0
],
[
0,
0,
8.90808345
]
] | [
[
2.69351617,
2.96628006,
3.30483543
],
[
3.7623789,
2.03926286,
5.60324808
],
[
4.8687441,
2.03926458,
1.14917073
],
[
1.58715104,
2.96627852,
7.75891287
],
[
1.92538885,
0.46350874,
1.14920645
],
[
4.53050624,
4.54203433,
... | [
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_3587"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5364983251493475664889456 | 5364983251493475664889456749943457594396766699290223665296741235905766007141364663644506910154752913500837146213824886738027924710223758270666598633412430 | 2025-04-16T15:45:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.891395 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.74792733,
-5.81652547
],
[
0,
3.74792733,
5.81652547
],
[
0,
3.74203634,
-5.8111104
],
[
0,
-3.74203634,
5.8111104
]
] | [] | null | null | null | null | null | null | 6.91946 | 4.610393 | null | CO_1179440835584667113163698 | 11794408355846671131636988922030795146923567503934180484891216690899192671680536248630451877572326112220225869814893110847680235624676886612529283150967828 | 8095917105252065242917109922812514724674721548107390398100732110023880332486902480492909174357619269023070567730627556849326604740958817313666846053765952 | [
[
3.30206242,
0,
0
],
[
0,
4.68109072,
0
],
[
0,
-0.00006403,
4.9398131
]
] | [
[
1.65103121,
2.34051318,
2.46990655
],
[
0,
0,
0
],
[
1.65103121,
0.91226309,
0.96269681
],
[
1.65103121,
3.76876321,
3.97711624
],
[
0,
1.42822415,
3.43260436
],
[
0,
3.25280221,
1.50720869
]
] | [
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_1701"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5372746430310041374616938 | 537274643031004137461693866182371795180768697375340133570385429032341044944275540145448813855037506905636055818074332232470923345122435756070121135601464 | 2025-04-16T20:29:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.435257 | [
[
-52.04809643,
-17.09695411,
12.72091044
],
[
-64.10322889,
42.593899,
-0.34089608
],
[
74.25990022,
57.86709868,
8.13643164
],
[
39.00401867,
-86.99276707,
13.09489911
],
[
-13.71763548,
12.45875078,
-34.29821681
],
[
56.74627937,... | [] | null | null | null | null | null | null | 99.372311 | 57.426648 | null | CO_7481266393766088721662879 | 7481266393766088721662879115593852047236774253958605810870494149755800704804305778058986729803379077200960893909795952664007212684263138757585401780096954 | 6599841807453178657070271457119665328158481545261631959841774066495842049108358555811084506356966152707288610045011754335660731878689568839640929157041524 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.97601502,
6.57655099,
1.10607502
],
[
3.95080798,
2.53075702,
1.14525498
],
[
-0.07477502,
6.67866299,
1.22132897
],
[
-0.056287,
3.01167801,
1.35254101
],
[
5.54874124,
2.88190825,
3.72779782
],
[
5.65976622,
-0.75538576,
... | [
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_5167"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5372873231526911434527383 | 5372873231526911434527383499635751785575272250508137200357342512586890576752360600518127761594422672066505594536778950078192508398715582286084492436814189 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.989312 | [
[
-30.07134868,
27.61546858,
13.87428327
],
[
32.56256713,
-34.16579723,
-33.82942069
],
[
26.87771946,
-4.02053235,
4.65896861
],
[
-24.16657152,
20.85087039,
25.39859015
],
[
37.11298735,
-17.10865909,
-24.00003077
],
[
-7.1595341... | [] | null | null | null | null | null | null | 68.157274 | 37.794659 | null | CO_3240040853046452253348961 | 3240040853046452253348961896894211238353873955478990726561920947535978659997801190570886327240108319095595785776309689109219192488645421644689423325425436 | 8002941615452204595170602126778728934293018692925775558272890126219636785849616329955300868190890705614256870265035436597246424560690217520881530629139410 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85996999,
6.72868897,
1.09987502
],
[
3.77903202,
2.946083,
1.24738598
],
[
-0.10366201,
6.61926501,
1.220857
],
[
0.01168,
2.73449402,
1.24668202
],
[
5.62327823,
2.77799424,
3.72267882
],
[
5.67681023,
-0.98522977,
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_5317"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5377494622491806731027084 | 5377494622491806731027084277160705696868909455250767518956188739459058744873552443002935116948081479166578270321302460383011354221748894590273858455262977 | 2025-04-16T20:03:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.290909 | [
[
-2.28273487,
-36.7488424,
19.10016465
],
[
2.28273487,
36.7488424,
-19.10016465
],
[
4.11019741,
10.64004079,
-14.31614366
],
[
-4.11019741,
-10.64004079,
14.31614366
],
[
-2.28273487,
-36.7488424,
-19.10016465
],
[
2.28273487,
... | [] | null | null | null | null | null | null | 63.11036 | 37.264019 | null | CO_3646281592242256200653745 | 3646281592242256200653745056631443953224468457368249065660268652754484125823968608335014455302221678912491944790372380909974133311282564352008870510249536 | 2988034244522394486347780762600752984915286597688879340243125684380806381569484233591819624145050468246534062231616001011944118322431082851340502720217050 | [
[
6.4518631,
0,
0
],
[
0.68499617,
6.83248179,
0
],
[
0,
0,
11.56191099
]
] | [
[
2.74441822,
4.04892242,
4.28938662
],
[
4.39244125,
2.78355942,
7.27252477
],
[
5.84338364,
2.78356174,
1.49152289
],
[
1.29347584,
4.04892043,
10.07038869
],
[
2.40192027,
0.63268158,
1.49156927
],
[
4.73493921,
6.19980052,
... | [
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_3154"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5380288920157585855658009 | 5380288920157585855658009674148859410937717921432327677182468098159678036669407561515383680874467705200241343058034834906488090137743004759908489164365171 | 2025-04-16T16:03:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.976679 | [
[
11.05893205,
3.89408757,
-3.74461108
],
[
-11.05893205,
-3.89408757,
3.74461108
],
[
-13.69685633,
-15.04426566,
18.22146736
],
[
13.69685633,
15.04426566,
-18.22146736
],
[
11.04880832,
3.81168497,
4.19185143
],
[
-11.04880832,
... | [] | null | null | null | null | null | null | 30.646295 | 20.487286 | null | CO_7399987806638331284751647 | 7399987806638331284751647780825971455755387982813292870696284721634563795378882489892698409451411714683311647767780211433425552769726413682257170247344525 | 780953348480089965995228761609547446475822581132431933916889748587815724671289910667513670727532320176751973496859482811152506704601424121194681093629775 | [
[
4.97027571,
0,
0
],
[
0.26435586,
5.28326679,
0
],
[
0,
0,
8.89848224
]
] | [
[
1.95814286,
3.13085888,
3.30127344
],
[
3.27648851,
2.15240771,
5.5972089
],
[
4.39424055,
2.15240952,
1.14793217
],
[
0.84039087,
3.13085727,
7.75055028
],
[
1.82596504,
0.48922568,
1.14796783
],
[
3.40866633,
4.79404106,
... | [
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_3747"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5381866578946999395988997 | 5381866578946999395988997769740765097218529777392867119534296730125251438478789894120719278804873212764168295161108424393832980089309989732400425484618549 | 2025-04-16T16:21:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,914.504006 | [
[
-12.95250274,
10.1515428,
28.90452853
],
[
12.95250274,
-10.1515428,
-28.90452853
],
[
-12.92590987,
-10.14786981,
-28.88389631
],
[
12.92590987,
10.14786981,
28.88389631
],
[
-12.95250274,
10.1515428,
-28.90452853
],
[
12.9525027... | [] | null | null | null | null | null | null | 129.252687 | 59.708536 | null | CO_1255846641417509911711931 | 12558466414175099117119315698063340919369580389015989189596826797616119404721632159439775590603536009505017765891673560237092238104628823709983582279266459 | 7107299939254066251143706463235765613272917509498126239463489370106571155692662244128740231519527579108477232733995933247351515753126498036415106624182571 | [
[
7.31851426,
0,
0
],
[
0.00002397,
3.3381909,
0
],
[
0,
0,
11.13820669
]
] | [
[
2.6526235,
1.97820885,
4.13219524
],
[
4.6659144,
1.3599821,
7.00601161
],
[
6.31175537,
1.35998324,
1.43686363
],
[
1.00678253,
1.97820782,
9.70134332
],
[
2.65261168,
0.30911345,
1.43690832
],
[
4.66592622,
3.02907755,
9... | [
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_4258"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5381178634374476980157718 | 5381178634374476980157718820006937410087794281461428057796442604806195912987820288296189352126039637711396120435005942631064312521585942804406914825668884 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.62753 | [
[
7.85542401,
4.60789529,
57.17929634
],
[
56.06292691,
5.62362259,
-64.79634153
],
[
38.65058495,
1.7813708,
-37.6542376
],
[
-53.21938714,
-2.7197745,
22.25953255
],
[
59.40742476,
19.22467824,
-6.13649572
],
[
-21.36829109,
-... | [] | null | null | null | null | null | null | 107.745234 | 59.128371 | null | CO_3129765082809242080904223 | 3129765082809242080904223241558481911894752474926471350912388650342524640020227865204431162834055580667454903159622796449835193846189785074605935494531304 | 7767173257379705529261786157410976771358432873303901169277131077823891051214059226852923009119263519117000964095085800144978924926295908746829125157736431 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90112399,
3.19587101,
3.46505703
],
[
3.39139799,
2.307043,
5.865614
],
[
4.243619,
1.97873598,
1.523075
],
[
0.814988,
3.393114,
7.83852898
],
[
1.945354,
0.08647402,
1.35963897
],
[
3.19647999,
5.33776102,
7.87025099
... | [
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_2895"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5383292795881758274123348 | 5383292795881758274123348895812932972329929480958813498209885910676525249673479372398153395032668887109166028666408365998370055114440524217901669268596876 | 2025-04-16T15:42:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.422527 | [
[
27.68977661,
11.10467384,
-53.60053322
],
[
52.84375409,
-24.60204404,
30.65731921
],
[
-54.44703345,
-23.19760073,
-13.5997193
],
[
-56.2440059,
19.56835206,
15.11515268
],
[
9.67097884,
-3.32441857,
10.48209148
],
[
4.01822347,
... | [] | null | null | null | null | null | null | 93.423729 | 43.312873 | null | CO_2201064896042721332599647 | 2201064896042721332599647509645227126046268866623780466679013363308745497327469927749376137349713887097924536409192845009270873960739086590142790524950607 | 12810929395921383356715649616996084603291224183461204448727350552508257212970368664910072783650509083798266541473624306244611848807202866709734855722910984 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79155198,
6.62629699,
1.32643501
],
[
3.771914,
2.80927798,
1.29373699
],
[
0.26484999,
6.80996002,
1.112447
],
[
0.17901299,
2.86767798,
0.953327
],
[
5.79657923,
2.93009423,
3.43326279
],
[
5.92436421,
-0.96673677,
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_5536"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5384793627307472058550503 | 5384793627307472058550503291890119908309148515699361375579319351866077418377471833413237285866051637988183157243814192202887586758093628121944333865104155 | 2025-04-16T15:09:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.02548 | [
[
0.00882248,
-0.00882248,
0
],
[
-0.00882248,
0.00882248,
0
],
[
-0.01390175,
-0.04174009,
-22.4904394
],
[
0.01390175,
0.04174009,
22.4904394
],
[
-0.04174009,
-0.01390175,
-22.4904394
],
[
0.04174009,
0.01390175,
22.49043... | [] | null | null | null | null | null | null | 22.490482 | 14.997814 | null | CO_2858743697339442345042326 | 2858743697339442345042326326422765157529618994762243667400404065099486357265258976040236803595119747527606959621986727643765459656759748794592713197746034 | 8224130277753892155835635252009661165783323539004483340149221237229855305761160107034669956027213962023662078902433781560990149871775446984830479542822230 | [
[
4.07063996,
0,
0
],
[
0.20339616,
4.06555527,
0
],
[
-2.1370542,
-2.03281201,
5.19666719
]
] | [
[
0.15238268,
3.04932083,
1.29916666
],
[
1.98459872,
-1.01657807,
3.89750025
],
[
0.05089186,
1.01638217,
0.84649459
],
[
2.08608937,
1.01636049,
4.35017237
],
[
-0.05087179,
-1.01636307,
3.44482819
],
[
2.18785301,
3.04910567,... | [
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_6470"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5362430147803574260064430 | 5362430147803574260064430867441811827080987431097903717520127181643620229313940436830825319631833584234087700238995907509343382905059839481454987646239415 | 2025-04-16T17:49:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.113186 | [
[
-55.45340656,
10.57830495,
25.87479567
],
[
25.26060176,
-31.34954313,
-41.0808654
],
[
59.76976478,
-57.92272637,
-3.90389646
],
[
-2.30539597,
92.11515157,
55.70974516
],
[
39.7694453,
-35.1295418,
3.77786475
],
[
-19.58331723,
... | [] | null | null | null | null | null | null | 107.675864 | 54.881948 | null | CO_1241566755381607771477078 | 12415667553816077714770787202253096905454343630805584053192835422945736892954113977271154029372545962140151976647769574564638100883263991530471124915992602 | 12732780117887193119649207864882840011570615644907653573905643898345182304423225374572618145229151122056398618957914962982900842407150396054978146832155226 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.89286302,
6.81816898,
1.02932198
],
[
3.78426399,
2.953821,
1.24807402
],
[
-0.146321,
6.64323399,
1.24889202
],
[
-0.023331,
2.599481,
1.23811199
],
[
5.53990721,
2.8069152,
3.75188581
],
[
5.69914124,
-1.0035338,
3.669... | [
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_5117"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5362566382384513155427911 | 5362566382384513155427911043499984746396031168057027430243776966307140785378486381839747267777256389090293655281583402350040663973302735950640993190485888 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.03269 | [
[
-10.7753777,
-8.56825919,
77.27000142
],
[
-16.74517865,
10.04722061,
-80.69423653
],
[
-3.61508787,
18.95447298,
-28.23864578
],
[
3.59523934,
14.90620706,
23.17344219
],
[
-1.50169952,
1.0091718,
-29.94970345
],
[
-15.62982366,
... | [] | null | null | null | null | null | null | 96.691311 | 45.756046 | null | CO_8465852468724339205511762 | 8465852468724339205511762606850985326995605333260307317518781578955394222705874231858144130820785887325198609393942808329816704100543588719608691127013227 | 4425684027131057691621600786177962214352310675843927605534472245926167227139321444700317529017306413421166468943009863911487929750758989409445952562447843 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90556701,
3.26917799,
3.41378001
],
[
3.38161398,
2.23035299,
5.88915498
],
[
4.29649598,
2.08800098,
1.53440399
],
[
0.840382,
3.33034601,
7.852022
],
[
1.87734202,
0.29375698,
1.289808
],
[
3.39838403,
5.12755599,
7.91... | [
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_2685"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5375345057184202007027241 | 5375345057184202007027241360721382090120868920978861226340171559246252905371540380964196603800974358233049706908009052073024045931249311529431516321636484 | 2025-04-16T16:01:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.124009 | [
[
-10.89726784,
-3.69448934,
16.76160616
],
[
-2.16148148,
18.09337167,
32.16293663
],
[
4.05683642,
-36.32897153,
-35.08070743
],
[
-13.20444779,
55.3192098,
16.2130238
],
[
-43.84922256,
15.65560509,
63.22591013
],
[
-1.04274712,
... | [] | null | null | null | null | null | null | 78.519857 | 39.160097 | null | CO_1067881677577709712481267 | 10678816775777097124812674122944424836910342440717797118956498436494370239499492172831806891989980505043986994770169761621925714219251657041505162583794914 | 13346459673534352440891450724168112897569773279167142024405653835651614340444952231967320867998526243033776990242257576208554441638126504044051031029960138 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83018102,
6.526164,
1.20321
],
[
3.85628697,
2.79082298,
1.14497198
],
[
-0.00553398,
6.759139,
1.28973598
],
[
0.03384602,
2.88076602,
1.13483998
],
[
5.70140723,
2.8934042,
3.58568981
],
[
5.6298612,
-0.94413577,
3.639... | [
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_5969"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5375300310575290013681515 | 5375300310575290013681515048292606878388323041033003890593452850335515122914788448328598780726151956971474301316213424377835125155081232703367395198126793 | 2025-04-16T16:52:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.441873 | [
[
0.95038868,
-0.64552347,
-0.2741441
],
[
0.95068936,
-0.64953225,
-0.28264467
],
[
0.05324207,
1.39372501,
-0.22406454
],
[
0.05607559,
1.38393708,
-0.22784257
],
[
-0.30886012,
-0.23937258,
0.15915259
],
[
-0.30988843,
-0.238... | [] | null | null | null | null | null | null | 1.924551 | 0.723522 | null | CO_6944808384361050450761893 | 694480838436105045076189350659792006907925352821206491375319971121386931642505347995900135604275889175057196208223008850222545886041031587054124817525058 | 7185330054532263875574171834847480295006250996646911631325840145203312972538511084709555624738341992557136950746251329624263244730361592542770179313508468 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.88151283,
4.82011715,
6.13502307
],
[
3.7830948,
6.72172895,
1.28135239
],
[
1.92657825,
0.88605794,
6.06034324
],
[
3.82813028,
2.78765465,
1.20667858
],
[
-1.88288223,
4.73706937,
6.08527504
],
[
0.01868784,
6.63865348,
... | [
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_7745"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5368803715716076286727240 | 5368803715716076286727240802360498844275228463682475248740333322737872458347548371527200322328959429162498573886746731733087388327512226751501146108592171 | 2025-04-16T21:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.415579 | [
[
0.01686126,
-0.01686126,
0
],
[
-0.01686126,
0.01686126,
0
],
[
-0.00368007,
-0.00525425,
-59.82563057
],
[
0.00368007,
0.00525425,
59.82563057
],
[
-0.00525425,
-0.00368007,
-59.82563057
],
[
0.00525425,
0.00368007,
59.82... | [] | null | null | null | null | null | null | 59.825631 | 39.891702 | null | CO_3826558748196420466767574 | 382655874819642046676757411309943457293004536707419754187464687789438199126067252007464904199759944861177189462283249890054656497339258935798008189211755 | 1462471912150562651511021627529824598207053122629719094981462022909448156654183034511944871159849790039076834713806488734801453715392817282817841699862449 | [
[
3.83975155,
0,
0
],
[
1.64462165,
3.46971347,
0
],
[
-2.74222295,
-1.73487973,
5.03579525
]
] | [
[
1.23336924,
2.60241865,
1.25894876
],
[
1.50878127,
-0.8675847,
3.77684618
],
[
0.41119529,
0.86742381,
0.82028983
],
[
2.33095507,
0.86741,
4.21550515
],
[
-0.4111607,
-0.86740197,
3.3381873
],
[
3.153311,
2.60223574,
1.6... | [
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_6597"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1038550506680628681070665 | 10385505066806286810706655824344878777314470710543159922888409607413782284182371221406555354707184142416219857494673218947850571389875439334529143876683452 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.071962 | [
[
-11.9901786,
-15.01621045,
-9.77721808
],
[
5.69418062,
-19.01553697,
30.27444494
],
[
11.03715233,
-24.48749309,
-17.9238646
],
[
-2.21320516,
2.51253639,
23.16599117
],
[
-16.59974603,
9.35803293,
-1.58763526
],
[
-6.40612028,
... | [] | null | null | null | null | null | null | 82.218945 | 35.411965 | null | CO_1131053654379145562346050 | 11310536543791455623460504884741077968515838645446230914642069768583673132874123087748700501357853528732244916189281139039741401189496682880613554232517761 | 9866834097720368655578836322364745558776443826715630222781063120953133453107352259527715915109184103782491833663044560934488631822117805990753153950770773 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.39928898,
7.02773799,
2.16562302
],
[
4.51198601,
2.34955699,
2.15320699
],
[
1.42562801,
6.98241899,
2.64565902
],
[
1.64629101,
2.416455,
2.108795
],
[
3.06909798,
4.614739,
4.39844499
],
[
2.92186399,
0.00459897,
0.03... | [
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_428"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1039060358763332089464857 | 10390603587633320894648570400604874405039056795500833247354047452135431205860980023214236653820293669679297584052618210447789486242807492339457177135562949 | 2025-04-16T17:54:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.431605 | [
[
0.03669564,
-0.03669564,
0
],
[
-0.03669564,
0.03669564,
0
],
[
-0.00549915,
0.0017701,
3.70881096
],
[
0.00549915,
-0.0017701,
-3.70881096
],
[
0.0017701,
-0.00549915,
3.70881096
],
[
-0.0017701,
0.00549915,
-3.70881096
... | [] | null | null | null | null | null | null | 3.708815 | 2.489842 | null | CO_1085814388495700441879401 | 1085814388495700441879401898716286398936030518431339255114757178920607820957166824758930563171298550329831125956169025625003045750595899923557717665452652 | 2047112029804790457461977805824603311805733525886292037025905760323741798905469365536267744970860183254367713375169188413750790747368635571268378911416939 | [
[
3.75078047,
0,
0
],
[
0.37413399,
3.73207421,
0
],
[
-2.0624905,
-1.86606721,
4.79284026
]
] | [
[
0.28045677,
2.79919763,
1.19820983
],
[
1.78196687,
-0.93319092,
3.59462986
],
[
0.09357304,
0.93301265,
0.78071443
],
[
1.96885049,
0.93299396,
4.01212536
],
[
-0.09355228,
-0.93299387,
3.17713446
],
[
2.15597575,
2.79900043,... | [
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_6433"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1038845220667791947172100 | 10388452206677919471721000813499184849480645110864194976938070691394415195072145045251901661831273976381717657432489947212800214087738912254181514054286663 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.739742 | [
[
-0.08295554,
-0.10991931,
178.82211174
],
[
0.08295554,
0.10991931,
-178.82211174
],
[
0.03670272,
0.10007559,
-52.92809497
],
[
-0.03670272,
-0.10007559,
52.92809497
],
[
-0.06237938,
-0.00593997,
-43.89839271
],
[
0.06237938,
... | [] | null | null | null | null | null | null | 178.822165 | 91.882935 | null | CO_7915989544464692865454380 | 7915989544464692865454380385504261756096318095382471258388828829096518239711730485628701958193860169018626576713761939097445927464540221676042253752795976 | 4499812840560519183506607387157096665075288919966455151159764264033559160091763855190926042112147834871297947897506181130247114803488170939689024265243377 | [
[
4.54856515,
0,
0
],
[
-0.0000078,
3.36198313,
0
],
[
-2.27431041,
-1.68103554,
5.16399982
]
] | [
[
-0.00019643,
2.52161115,
1.29099965
],
[
2.27444315,
-0.84066356,
3.87299939
],
[
0.00004744,
0.84048782,
0.84117323
],
[
2.27419911,
0.84045971,
4.32282582
],
[
-0.00002036,
-0.84048459,
3.42317297
],
[
2.27426686,
2.52143201... | [
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_6820"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096295058403596110199804 | 10962950584035961101998040430925789688875913704494341040808728219484403717768107778147038531987361250320959873289100211270656476674847123403427646236163442 | 2025-04-16T16:28:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.359851 | [
[
-51.64545772,
-18.03548407,
12.66371537
],
[
43.98812063,
55.4636911,
20.1984415
],
[
37.03971498,
-36.76377274,
-50.39277177
],
[
-32.60558044,
2.74100155,
-20.02719235
],
[
13.97098655,
-45.01360076,
-57.98161453
],
[
40.4764104... | [] | null | null | null | null | null | null | 94.943095 | 53.294301 | null | CO_1170581878487493310316732 | 1170581878487493310316732840440898139411305684096646895835433892484802564002738377771759043548224110950528477007268692588624184841158983334299628449407078 | 10147092755630179148757130966201972319374070102663020907223852690517125249740130921617946035272356064480204819912670754884222671981279043033635466672918860 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.00514499,
3.005991,
3.291265
],
[
3.19340701,
2.32361498,
5.769741
],
[
4.52476299,
1.97907301,
1.52926298
],
[
0.95718698,
3.39028999,
7.85532798
],
[
2.01775301,
0.14578701,
1.364471
],
[
3.12625902,
0.10601997,
7.6932... | [
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_2866"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096917804285488949731146 | 10969178042854889497311469300658872814654030093294427669643887588673125419496331691666558483503902523549124417861019011381894912839823664126705705581393152 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.381543 | [
[
-15.31667503,
31.0130338,
-18.82101093
],
[
-13.73809981,
17.43505885,
-16.82646205
],
[
10.95717725,
2.38281726,
-48.76862237
],
[
17.32609113,
-12.04159452,
32.99115517
],
[
13.36512531,
-15.90384885,
-35.41527197
],
[
-10.30627... | [] | null | null | null | null | null | null | 74.37615 | 37.193396 | null | CO_2931945827584138328891141 | 2931945827584138328891141477360991017074071570628392391964830977588952320770580386055793670310581054392752972290022389776189400215468364621702292071984664 | 5774861778373101063774653794240521300195155016274219900770287008463827453595673815522701396788704975271772880458213804614497191828362602061167553572038425 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89867601,
3.242355,
3.36704297
],
[
3.34227499,
2.22620202,
5.916548
],
[
4.48522398,
2.23502203,
1.26268698
],
[
0.68640401,
3.31460998,
8.05788999
],
[
1.87857701,
0.55717898,
1.26404601
],
[
3.29525098,
4.98896902,
8.... | [
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_2094"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5385823682604803509346721 | 5385823682604803509346721510293980430105387909311216873368201113882053464266828115621021823631582426999685060825678736225201786509404713753818890198278597 | 2025-04-16T15:44:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.401842 | [
[
0.47856991,
37.31665069,
-52.26328271
],
[
-0.47856991,
-37.31665069,
52.26328271
],
[
0.53215484,
-37.33691909,
52.32089031
],
[
-0.53215484,
37.33691909,
-52.32089031
],
[
0.4807109,
37.32881718,
52.27514851
],
[
-0.4807109,
... | [] | null | null | null | null | null | null | 64.279112 | 53.670909 | null | CO_1017193570073871492687524 | 10171935700738714926875247099432901056817069527506981283554403426066899129412316353210984086774311478566841764526860545186332883007305175538381088631700359 | 1291683775759317340954824359270474873071261076198767837907593003152853050308827874379219779768327792595277174062722843590340107526209599284392383703080818 | [
[
6.14879408,
0,
0
],
[
0.0000242,
4.36278414,
0
],
[
0,
0,
9.55294219
]
] | [
[
2.22865655,
2.58538183,
3.54407342
],
[
3.92016183,
1.77740232,
6.00886888
],
[
5.3029476,
1.77740384,
1.23235954
],
[
0.84587079,
2.58538051,
8.32058281
],
[
2.22864445,
0.40398986,
1.23239784
],
[
3.92017393,
3.95879444,
... | [
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_4449"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5389435574171611869472791 | 5389435574171611869472791241855820195992449025227307375329013476904069242255284029671630414588931975301024208265605148672248088906002917911138595550392109 | 2025-04-16T20:29:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.558748 | [
[
9.12607655,
26.47145674,
12.54625389
],
[
-40.13210695,
26.8723463,
2.71787868
],
[
8.16945429,
22.11400198,
-60.98606992
],
[
41.41198769,
-19.92588545,
37.38993721
],
[
-4.20124072,
7.18674284,
-68.03331277
],
[
-20.68983586,
... | [] | null | null | null | null | null | null | 68.540728 | 39.539218 | null | CO_8861144617539336145960753 | 8861144617539336145960753847688260120945125858008634247814649167781758544254017017108422116805164046749553265368380684143474124158023798112053635415092836 | 11615123485104689265435383865126609693189159879901488518765598756235952843237819573354499418632792641025057301400317345694572622176305219914899544586839925 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.75647497,
3.36522102,
3.30071198
],
[
3.64437001,
2.20956998,
5.86301299
],
[
4.39819797,
2.20524797,
1.23406701
],
[
0.71854402,
3.326168,
8.05584297
],
[
1.80869302,
0.502062,
1.35482902
],
[
3.31219402,
4.99449998,
8.... | [
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_2130"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5389779186736333731143615 | 5389779186736333731143615132362468448460462042619608445630104103554489818513717884064895897874335327717581451670694144100405723131010902148083308586728095 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,951.59357 | [
[
2.47965361,
-12.39216669,
8.61549135
],
[
-2.47965361,
12.39216669,
-8.61549135
],
[
2.5077997,
12.39237649,
-8.61043303
],
[
-2.5077997,
-12.39237649,
8.61043303
],
[
2.47965361,
-12.39216669,
-8.61549135
],
[
-2.47965361,
12... | [] | null | null | null | null | null | null | 35.113258 | 18.836962 | null | CO_5952792973451600153456947 | 5952792973451600153456947364958206287136244780202409172430707715507257971699965580471872960287001270011081138170240848534644395119609133017158407039827068 | 5945310405426485359206484189446658630813743225818616674990997803767803247932346030381531494617265720984993628304899247891160267606254908909912368778790755 | [
[
5.92364891,
0,
0
],
[
0.00002948,
5.70411992,
0
],
[
0,
0,
10.12247629
]
] | [
[
2.14705532,
3.38025613,
3.7553666
],
[
3.77662307,
2.32386368,
6.36711004
],
[
5.10877654,
2.32386564,
1.30583129
],
[
0.81490191,
3.38025446,
8.81664552
],
[
2.14704064,
0.52819629,
1.30587189
],
[
3.77663781,
5.17592369,
... | [
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_3812"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5395896965809853660678670 | 5395896965809853660678670941939573758475532643183643601132390152124144621837167223423225069943568315111150215663673244591011736326470919344072187817395417 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.695464 | [
[
63.81966774,
-41.16166607,
20.60736305
],
[
-63.81966774,
41.16166607,
-20.60736305
],
[
-112.18232099,
-2.24876772,
51.29960808
],
[
112.18232099,
2.24876772,
-51.29960808
],
[
63.84371417,
-41.20710038,
-20.54128972
],
[
-63.843... | [] | null | null | null | null | null | null | 123.375767 | 71.191117 | null | CO_1201299643138721183798624 | 12012996431387211837986243410314851416221096259289368169694949652329192120608819484904540732214667467280415504332440517159123572711512978547850735017681467 | 11070971188607251514561492599654560735823522100653311542296782405945905777912187482728297148429570525236847201073636280951959485522048444482291649556034404 | [
[
4.90307247,
0,
0
],
[
1.28454251,
5.05778071,
0
],
[
0,
0,
8.84586782
]
] | [
[
2.5383467,
2.99723631,
3.28175404
],
[
3.64926842,
2.06054473,
5.56411428
],
[
4.75190765,
2.06054648,
1.14114481
],
[
1.43570749,
2.99723476,
7.70472361
],
[
1.89607555,
0.468346,
1.14118027
],
[
4.29153959,
4.58943524,
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_3425"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_5396166899982462049197642 | 5396166899982462049197642899226322780743803780675567053939727396647613559385954924631816350757663620623699781278566124550102251850510258164430827807649920 | 2025-04-16T16:56:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.189923 | [
[
-0.05177293,
0.05177293,
0
],
[
0.05177293,
-0.05177293,
0
],
[
-0.00698244,
-0.05096121,
-29.06121142
],
[
0.00698244,
0.05096121,
29.06121142
],
[
-0.05096121,
-0.00698244,
-29.06121142
],
[
0.05096121,
0.00698244,
29.06... | [] | null | null | null | null | null | null | 29.061257 | 19.398577 | null | CO_1065439269001321912114538 | 10654392690013219121145380049285626400393270218405358407336459469337194968831211525103289230786900856399106524110611382716144659633401796750114866145397931 | 8918388106692957790814013253064281757911090534891840845039153003735139087146715482858262596749464844762496531216060280156797614569572035345346556785787474 | [
[
4.22149451,
0,
0
],
[
-0.0000094,
4.22149451,
0
],
[
-2.11078036,
-2.11078506,
5.38756587
]
] | [
[
-0.0001859,
3.16628078,
1.34689132
],
[
2.11089054,
-1.05557144,
4.0406742
],
[
0.00004217,
1.05536646,
0.8775904
],
[
2.11066235,
1.05534276,
4.50997518
],
[
-0.00002384,
-1.05534813,
3.57137328
],
[
2.1107283,
3.16605729,
... | [
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_7236"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1097849283315141318560081 | 1097849283315141318560081448353551694153352041777841151595591492940983611952092263265302794387843133587283141398838688818498854541834827576407326999371286 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.243291 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.45598548,
-1.20979156
],
[
0,
-1.45598548,
1.20979156
],
[
0,
-1.44480514,
-1.22383317
],
[
0,
1.44480514,
1.22383317
]
] | [] | null | null | null | null | null | null | 1.89347 | 1.26216 | null | CO_1115156433797210734180030 | 11151564337972107341800307369734523468837340476243361685390232393428781569064129424473725982707285170678413341788472091588813637233073951123774689014023933 | 1719367216037333048315343374940472927970013248098601155453919511747231395879985260207571933582177793954035570484506779851648628506861392239014780012055345 | [
[
3.11515323,
0,
0
],
[
0,
4.41612332,
0
],
[
0,
-0.00006041,
4.66020104
]
] | [
[
1.55757661,
2.2080313,
2.33010052
],
[
0,
0,
0
],
[
1.55757661,
0.86062556,
0.90820453
],
[
1.55757661,
3.55543699,
3.75199645
],
[
0,
1.34738127,
3.238306
],
[
0,
3.06868133,
1.42189499
]
] | [
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_1715"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1098083519697212027884700 | 10980835196972120278847009536958887212555840030402498382944917052975747743092260239131723088509009550750891790257292077136539510959051010459953218094699519 | 2025-04-16T17:54:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,904.469847 | [
[
-7.51464684,
-55.68674828,
13.04449056
],
[
7.51464684,
55.68674828,
-13.04449056
],
[
-0.90405884,
-30.21108622,
4.2838953
],
[
0.90405884,
30.21108622,
-4.2838953
],
[
-7.51464684,
-55.68674828,
-13.04449056
],
[
7.51464684,
... | [] | null | null | null | null | null | null | 102.088066 | 64.583988 | null | CO_7299018344399423562845943 | 7299018344399423562845943810362158515804625477245573829766342363075274447740938679926156820331915182059103625247609891814830622503905676999849134225343403 | 2252318453019270993526137002107276357938554790062248827953594907325636733772376917269618820913055365654020940022816719151751130206261841764003558184305963 | [
[
6.67699613,
0,
0
],
[
2.73324015,
6.55968803,
0
],
[
0,
0,
12.20653724
]
] | [
[
4.03980559,
3.88726517,
4.52853825
],
[
5.3704308,
2.67242304,
7.67799912
],
[
6.87200344,
2.67242527,
1.57468164
],
[
2.53823301,
3.88726321,
10.63185581
],
[
2.67318565,
0.60742113,
1.57473057
],
[
6.73705078,
5.95226728,
... | [
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_3223"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1098154371809988469926238 | 10981543718099884699262386829775879845236324987942200697102809090438910221328211582363428467702296140600044095470829471476744391570011573904604758430862186 | 2025-04-16T15:44:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.604962 | [
[
-11.23614892,
-0.35341958,
43.69034997
],
[
20.60382285,
5.432126,
4.32387237
],
[
3.20345198,
3.04653807,
-0.45938616
],
[
-13.77455082,
-46.506191,
20.02877361
],
[
25.81541063,
-3.74842421,
12.45679183
],
[
-17.37240681,
-3... | [] | null | null | null | null | null | null | 73.442521 | 31.068674 | null | CO_9297695961942641625771694 | 9297695961942641625771694914565476517461213446968971651205876050640452458450428267596685340017557702668798859220613885009856835890210653614554322333118876 | 6003577535384633139846093859042952648074323906091771453549187394036879594685722242547079727556019495759760757088117172650775853814448231155013100147782500 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.46647401,
6.95771699,
6.805956
],
[
4.40654299,
6.83094502,
2.463108
],
[
4.44534799,
2.22453802,
6.950438
],
[
4.23858801,
2.72237099,
2.07870402
],
[
1.50593098,
6.93354402,
7.04341201
],
[
1.37270298,
7.21564402,
2.09... | [
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_7400"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1098297480094013116130256 | 10982974800940131161302560796187841259346417282080914691983559779348512554934399782114424399405052243385952383245451244840394988358036504487750801985817517 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.350024 | [
[
0.65265258,
-1.43722813,
0.36967212
],
[
0.00982277,
0.18795639,
0.57997477
],
[
1.96856446,
0.11870668,
2.14671903
],
[
0.00587684,
0.19400113,
-1.19123012
],
[
-0.64937143,
-1.439383,
0.37461153
],
[
0.01143912,
-3.80612976,... | [] | null | null | null | null | null | null | 7.566033 | 2.319063 | null | CO_3567363006473302254410056 | 3567363006473302254410056907516605901945506886873645487959532332754125242254236954045854948227432778150098166743046657242319384155929423721288773809946921 | 9423642380950957084087861078724023859820143347249368296610616751711141010653065467921303669551005899658024138236360704087972050582916428752850205665587066 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90909559,
4.75023472,
6.07095936
],
[
3.80306411,
6.64455408,
1.20477173
],
[
1.80836074,
0.96004036,
6.01312237
],
[
3.80292125,
2.859769,
1.20803387
],
[
-1.90945495,
4.75020552,
6.07097307
],
[
-0.00005947,
6.69049785,
... | [
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_7768"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1098205448341871298372989 | 10982054483418712983729899906306339624468404651072380385704437000610811763095547164093320657830823419199175015299473290834895831159810567854983486188719200 | 2025-04-16T16:57:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.881365 | [
[
19.57188518,
-13.28496846,
-17.22449034
],
[
-21.96248953,
9.41035145,
-12.81026746
],
[
14.62204427,
41.43324958,
1.47073378
],
[
1.76756701,
-15.02571865,
-7.96882773
],
[
21.86830493,
-15.51921863,
9.38487805
],
[
-45.15111377,... | [] | null | null | null | null | null | null | 148.469108 | 46.94809 | null | CO_5302260873740767075048289 | 5302260873740767075048289319564993981159237113311098060388299898321578692020202597491243584415530070827294920246606516108375941841945291021124541045826575 | 848493842430162395236515536962193891444439557225562173233836974993776660562600265486559603368957269738597699640874070398248254346468951614223023798717567 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.65037098,
6.53590102,
1.36612399
],
[
3.69301002,
2.73716298,
1.17237399
],
[
-0.034116,
6.670606,
1.13094201
],
[
-0.16695098,
2.88095398,
1.07639902
],
[
5.59291325,
3.02190124,
3.48852879
],
[
-1.28879278,
-0.6695938,
... | [
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_5668"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1098204372006236211701837 | 10982043720062362117018377556732599064191082501632708129457938337172809650657540836345256574770470790132820198419660560322828984683121148694140220885712561 | 2025-04-16T16:29:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.794258 | [
[
-16.32828824,
49.16296379,
-84.24246766
],
[
16.32828824,
-49.16296379,
84.24246766
],
[
-16.20161271,
-49.16717556,
84.04088244
],
[
16.20161271,
49.16717556,
-84.04088244
],
[
-16.32700794,
49.1762707,
83.99804383
],
[
16.327007... | [] | null | null | null | null | null | null | 98.913029 | 73.511372 | null | CO_6971703038654062518443131 | 6971703038654062518443131952533595991184023253416797710477729707711756638878542242630247038791613138152660792601033312787291487427632248947300546216378139 | 4960793020472001191697887107958822770119776226438587393183949773947769338671677234322202616946763842603016426934863935603059617645359805938950405097615279 | [
[
5.29479462,
0,
0
],
[
0.00002462,
4.6106696,
0
],
[
0,
0,
8.70203705
]
] | [
[
1.91912296,
2.73227844,
3.22839379
],
[
3.37569632,
1.87839096,
5.4736436
],
[
4.56642853,
1.87839245,
1.12259014
],
[
0.72839075,
2.7322771,
7.57944735
],
[
1.91911085,
0.42694374,
1.12262503
],
[
3.37570844,
4.18372582,
... | [
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_4549"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1097367214753743317257735 | 10973672147537433172577356871725755701445723032895306515280471033100171097226709526716814110351010469953476082107577896338960575202943755194918598850535604 | 2025-04-16T15:45:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.691989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
6.60859395,
3.82331294,
-7.24734504
],
[
-6.60859395,
-3.82331294,
7.24734504
],
[
-6.60277996,
-3.82385145,
-7.23070065
],
[
6.60277996,
3.82385145,
7.23070065
]
] | [] | null | null | null | null | null | null | 10.526882 | 7.012952 | null | CO_8840840810785530241900779 | 8840840810785530241900779898104124600154005172883520605088095496783495484378476825534427778449942138307049921624169666693085518562107367067427742921817164 | 3509689655787955189182255867603398445566635115191369744328389461185215410779392815853994883227310675957631405718561064895036021577719250074515855377990854 | [
[
3.23779185,
0,
0
],
[
1.72283507,
4.77163829,
0
],
[
-0.00001119,
-0.00006722,
5.15506581
]
] | [
[
2.48030786,
2.38578548,
2.57753291
],
[
0,
0,
0
],
[
1.95464889,
0.92990892,
1.00464641
],
[
3.00596682,
3.84166205,
4.15041946
],
[
0.52565426,
1.4558494,
3.58218035
],
[
1.19716972,
3.31572155,
1.57288552
]
] | [
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_1257"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1097642001196112520460830 | 10976420011961125204608309465219993865214139017130838124455611164872852592521027002170736954726697793874921960967439931802058967608066214837836463384539750 | 2025-04-16T20:16:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.914 | [
[
-63.99556949,
-50.306325,
78.1853383
],
[
-36.13506837,
-11.16778793,
-46.09984419
],
[
11.85900448,
-9.02155843,
3.08798455
],
[
10.03676817,
35.81115219,
33.04329191
],
[
-12.54884958,
31.39001,
-75.86281548
],
[
-26.73027185,
... | [] | null | null | null | null | null | null | 112.86765 | 47.96558 | null | CO_3914167095105724665853844 | 3914167095105724665853844333330488012518823743976080517746656196467676806536854349356580967399823067981363288364237179573175248866517171468997083421199019 | 6368859167848812237044510935073383830311022871135166199535496955929929774612123588624243713157395307210459706177759214032240218858362619097147076411119886 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.98286801,
3.20779602,
3.37915499
],
[
3.358229,
2.291587,
5.82356399
],
[
4.32500101,
2.20175302,
1.38096201
],
[
0.68255298,
3.42174498,
7.88630199
],
[
2.10018502,
0.09641202,
1.53687398
],
[
3.26031702,
5.03165902,
7.... | [
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_2558"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1097755645355258231867522 | 10977556453552582318675225280526990312153212276596843038735353711110148231919448696421830986810921446143868585832771515763327933120435372353371955143142999 | 2025-04-16T17:32:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,928.223368 | [
[
-0.24545214,
-30.03263096,
18.39440987
],
[
0.24545214,
30.03263096,
-18.39440987
],
[
2.13416071,
16.44765969,
-15.0943874
],
[
-2.13416071,
-16.44765969,
15.0943874
],
[
-0.24545214,
-30.03263096,
-18.39440987
],
[
0.24545214,
... | [] | null | null | null | null | null | null | 56.964012 | 33.724623 | null | CO_9117407304919962594377313 | 9117407304919962594377313425152151742152486787335860015468474723450554018993627703776328405538996150774229158515995215657986953544049274271696309863717445 | 8350004599621981886617158573290065692071883232761380493756030248105581102608165634709608306877234472853782980363769043545150372604971243711565810684671902 | [
[
6.18695779,
0,
0
],
[
0.32906797,
6.57656647,
0
],
[
0,
0,
11.07675654
]
] | [
[
2.43747991,
3.89726704,
4.10939767
],
[
4.07854559,
2.67929918,
6.967359
],
[
5.46991401,
2.67930143,
1.4289364
],
[
1.04611156,
3.89726504,
9.6478204
],
[
2.27294606,
0.60898405,
1.42898079
],
[
4.24307945,
5.96758236,
9.... | [
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_3696"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1097743135831754122671779 | 10977431358317541226717798987082552662037304350454961316301516038923198778482388205034668332844378619786127855032763943848782852285823516397210670963381367 | 2025-04-16T16:07:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.581699 | [
[
22.21379049,
-49.22383185,
-26.94689924
],
[
-13.92413916,
-15.41740097,
-20.62204141
],
[
37.37326507,
19.88152191,
26.13693411
],
[
-6.48930658,
15.85458781,
42.01113969
],
[
7.56045177,
-26.34842617,
22.40183804
],
[
4.1252815,... | [] | null | null | null | null | null | null | 93.003066 | 48.471376 | null | CO_3533365034403828115702948 | 353336503440382811570294873664203438628891050139558513107481056897428613835007056260812624600405086685355063239609538550456360653768613209137115103911744 | 3463420776136992016558817125569894230421733402836603440634783986929531594317276321364804807159215611893262723198164532650373153305488485014771365764637876 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.37352803,
3.21805,
3.57497502
],
[
4.42454402,
3.15788799,
5.735936
],
[
3.756244,
2.14622402,
1.67549598
],
[
1.53853899,
2.58472299,
8.40154601
],
[
1.33821597,
0.424955,
1.19968801
],
[
3.34152901,
5.499515,
8.2630810... | [
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_2471"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096851774054755578761823 | 10968517740547555787618232952481006164072805473573353012914511964376656334265042027917684283200998606335620816857768977053854462405903977995206502596948773 | 2025-04-16T20:35:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.388703 | [
[
-17.7813983,
-16.84685644,
-43.20651166
],
[
-18.43263071,
11.72620693,
4.36408726
],
[
7.40658852,
5.25684685,
-19.39766945
],
[
28.00886522,
6.93512677,
4.80768265
],
[
18.22660269,
28.54982866,
19.79804854
],
[
49.48198246,
... | [] | null | null | null | null | null | null | 77.551215 | 41.785968 | null | CO_3216639420617542223979418 | 321663942061754222397941862183183796613453309183197273235525458350601519459130477178235514946963867644746176696106650288894495053175098832712464870608793 | 11134462541149422694013058290626497618500778282864674077340173513082686232055136965182734734158159743274266364277606840166237143144143640633733349057221917 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75871902,
6.573272,
1.29318198
],
[
3.76503401,
2.86811699,
1.18442902
],
[
0.01187902,
6.61494201,
1.28168101
],
[
-0.07992101,
2.85520501,
1.175422
],
[
5.71801324,
2.88312922,
3.5909158
],
[
5.75500522,
-0.94252877,
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_5382"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096707599374720404851049 | 1096707599374720404851049692836686066382977957349141379712354258158648337534859686125349416127636638885997982986422457857959944599792845991458102901816743 | 2025-04-16T16:00:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.868516 | [
[
4.26608953,
-22.24786268,
-7.23631872
],
[
6.31761661,
24.09663608,
-2.12222498
],
[
-7.02048208,
-4.67550089,
-5.57175878
],
[
-0.40149856,
4.30341512,
10.2261586
],
[
8.99751908,
-8.50462754,
-1.58729239
],
[
12.86599312,
0.... | [] | null | null | null | null | null | null | 43.198429 | 20.842678 | null | CO_1034163188783407224007582 | 10341631887834072240075820215084799219778631306874462928254471470117765293192224020400367006763958282701078014969830384729985506466791031583106312770349793 | 10765019135941567248415890474812299429764299679775273012162300599645243411987111379355734930062204497381058483093258488362870622716632024182037232992746199 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76658598,
6.60462998,
1.24832802
],
[
3.74844398,
2.77938201,
1.23274899
],
[
0.041708,
6.709578,
1.21293098
],
[
-0.008974,
2.91476698,
1.14780498
],
[
5.72198022,
2.9689932,
3.6114818
],
[
5.71460724,
-0.89663677,
3.60... | [
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_4875"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1096713388756737046062742 | 10967133887567370460627423381852252688053123778483251811402824256524977674075962978515971855577121077116119728458558987181346931206053765841736577767454197 | 2025-04-16T17:26:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.299364 | [
[
-18.78812815,
4.20284265,
102.12006555
],
[
5.19596491,
35.28500018,
-92.3915417
],
[
-1.12725588,
10.16102298,
-48.31871638
],
[
33.02971914,
88.42099803,
62.06321794
],
[
-19.85056297,
3.2324517,
-78.99904663
],
[
-21.91782476,
... | [] | null | null | null | null | null | null | 117.629688 | 55.352719 | null | CO_1007706009385131290581718 | 100770600938513129058171846513275021898616908031772315556409392635927104957355300933242650013017700950052945523633342202285266884898522542216236889866042 | 8629860632068635215074316597491947173366480611062032371297905026733118919291284883093545967783910597614367525581758259512700743146147584537760059755985190 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.00125898,
3.169307,
3.367505
],
[
3.264799,
2.21232,
6.04723499
],
[
4.37293299,
2.18246398,
1.42163701
],
[
0.69807798,
3.32837202,
7.82679897
],
[
2.01417202,
0.22068898,
1.41190301
],
[
3.42588097,
4.99303199,
7.97505... | [
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_2564"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |