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_8181682823686699457491070 | 8181682823686699457491070039584506449821742145694129170814405297644022213212744013977945137057074151386599608051581893423452225683459044798514672687269762 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.633646 | [
[
15.53001393,
-53.53578917,
3.62339279
],
[
21.28104676,
56.60419104,
-17.44167747
],
[
-28.49587283,
-41.11525242,
-25.61418923
],
[
-41.28147835,
77.91031962,
-8.28670597
],
[
-21.32097484,
9.05998227,
46.22148235
],
[
10.4250852... | [] | null | null | null | null | null | null | 88.559855 | 46.545664 | null | CO_6519984435326116560497256 | 651998443532611656049725633336193524454511056526272412453297169826292723982660588640693405253629961858503919392664056247394458231535080362578283434149013 | 10624930754046567364757696890649291662355734261700051888276757661248212548954244234607934527599562664826805258723714158061787309580886447184706166254022622 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81661799,
6.57378699,
1.22599298
],
[
3.86208099,
2.73022202,
1.231261
],
[
0.03583699,
6.83585398,
1.28581298
],
[
0.02451498,
2.87446801,
1.171694
],
[
5.66501524,
2.8908742,
3.6000068
],
[
5.61499222,
-0.98292378,
3.6... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6286"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8186849854991698898173197 | 8186849854991698898173197591590467173450066600404943173772116028444386738132175154642145869638428136405901327323290158554860505918492027554871731538753861 | 2025-04-16T18:27:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.040337 | [
[
34.31633715,
-47.45608987,
28.22987936
],
[
36.97976339,
21.81930947,
15.27164645
],
[
-27.05935138,
9.68077385,
21.71895415
],
[
-148.95878512,
42.73734464,
70.55217363
],
[
-45.24131734,
32.01210283,
18.3721613
],
[
-79.15954946... | [] | null | null | null | null | null | null | 170.27275 | 82.373743 | null | CO_1309304321895662998360790 | 13093043218956629983607906175256071514668584857773025704409440944421600879594340920815955661186984802534251104886566812853568731284919112187375174648246238 | 7571348173629367708007501846531529817928840023865797289018397357303190588302942221506354691159481115796419058635862074942955044717515022437431906546606989 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45068802,
6.99659702,
2.38764701
],
[
4.24106398,
2.49352998,
1.92637299
],
[
1.51243398,
7.218162,
2.57104699
],
[
1.63659902,
2.30062,
1.99452801
],
[
3.06629397,
4.56262398,
4.32501398
],
[
3.02778903,
0.14282198,
0.4... | [
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_530"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8186309920359857573721189 | 8186309920359857573721189627762488640581982701039631415804111783103641114642657490427833941900841968059540072519126399212373924536223723785869943596108772 | 2025-04-16T17:31:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,919.046781 | [
[
11.5170028,
-72.73226525,
13.48695259
],
[
-11.5170028,
72.73226525,
-13.48695259
],
[
-37.40751903,
-35.78847721,
18.79494977
],
[
37.40751903,
35.78847721,
-18.79494977
],
[
11.5170028,
-72.73226525,
-13.48695259
],
[
-11.517002... | [] | null | null | null | null | null | null | 117.724493 | 77.425121 | null | CO_5301281175543472113255232 | 5301281175543472113255232828466631725031824546847810485777152960765802085918045562886146810723112708437658712927909438016007550573006789515882151844905324 | 3924472600380660808446565529309288587024395898185584886418716088473260558164570861580160244846979680135837704892076782271674319701812673608631843139783840 | [
[
6.29535875,
0,
0
],
[
3.15304586,
5.91189697,
0
],
[
0,
0,
11.65960719
]
] | [
[
4.15025685,
3.50338468,
4.32563113
],
[
5.29814794,
2.40851245,
7.33397619
],
[
6.7138954,
2.40851456,
1.50412595
],
[
2.73450958,
3.50338284,
10.15548143
],
[
2.57373416,
0.54743639,
1.50417272
],
[
6.87467075,
5.36446097,
... | [
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_3324"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8187160456832150925015711 | 8187160456832150925015711762942813631297030814866173908202851383634359350066700667607978977547829311122164143519843981954311326103557849086501624203407386 | 2025-04-16T15:14:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.280385 | [
[
23.33654071,
-17.41572108,
10.14257366
],
[
5.43123755,
10.33612008,
-45.55063923
],
[
-23.8589917,
22.05181145,
7.6255248
],
[
-3.07333421,
-24.08549792,
-8.82201625
],
[
3.45704088,
-29.69819922,
-24.16510211
],
[
-9.2253826,
... | [] | null | null | null | null | null | null | 54.147512 | 33.532227 | null | CO_9432832518610761965829201 | 94328325186107619658292013552097526138952009783805225299187204274568126256984050345872784745258861935499390859037739419493079575373412306358753563389880 | 8487552539044844343108029794455002675649953293066759626028454257365295888812227120507263437060493702582926113407424383576973904084447658360714812444589169 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.787225,
6.76925401,
1.21980098
],
[
3.81381399,
2.91409101,
1.25032598
],
[
0.00099898,
6.52184698,
1.23226098
],
[
0.023438,
2.78571001,
1.19586698
],
[
5.67440025,
2.9004612,
3.63507982
],
[
5.64310322,
-1.05044478,
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_4959"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1593777807869165657655187 | 1593777807869165657655187445162370100751851195170087345010732348784079821624643440154500350863308761989168136688839397229344978054308765248301870448518964 | 2025-04-16T17:55:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.200606 | [
[
32.12836783,
-7.06823888,
-17.19265003
],
[
9.67594628,
-3.63588798,
-35.85398373
],
[
-44.49250027,
47.05456355,
3.63972914
],
[
-0.32062795,
-43.97347736,
40.70562419
],
[
6.04027517,
-6.541667,
-28.7899637
],
[
9.27588911,
... | [] | null | null | null | null | null | null | 64.861099 | 33.490309 | null | CO_5936957650459977017777288 | 593695765045997701777728872403238378591896923880381363060189475453473179866187257520330555112147506075107731721567688641368722407782411398115291841988802 | 6566416295873211758432033275853312051249641505045601985693756847171398034214994083066161325950708601601775980663515211137907980109936687379125786133752387 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.690778,
6.70684702,
1.295122
],
[
3.77389,
2.97758302,
1.26576298
],
[
0.09735401,
6.54857,
1.17376398
],
[
0.025647,
2.88757198,
1.10977
],
[
5.69158422,
2.81727321,
3.58885783
],
[
5.72928625,
-1.06037675,
3.59131782
... | [
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_5001"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1602097938029573692872101 | 1602097938029573692872101460680902195777471675246740307875117845321163490240399018580521034631113994692610535794758379604858062626181784513744116692780798 | 2025-04-16T15:43:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.678391 | [
[
-6.24410614,
19.97779824,
-29.83713239
],
[
6.24410614,
-19.97779824,
29.83713239
],
[
-6.16001016,
-19.96947265,
29.84989372
],
[
6.16001016,
19.96947265,
-29.84989372
],
[
-6.25977092,
19.85621614,
29.84100838
],
[
6.25977092,
... | [] | null | null | null | null | null | null | 36.446615 | 24.295816 | null | CO_1275377082544529621419046 | 12753770825445296214190465111408079919451487982746743263395138266326025655045684576294229015061872763434906277570628340111217265351860456499764585643158024 | 11617723216934674189301123979176679970479093095117807417103736550503417082214805784870818066501824665233711478703152964954309814587652087266660213852116827 | [
[
5.27150408,
0,
0
],
[
0.00002624,
5.07614342,
0
],
[
0,
0,
9.00807523
]
] | [
[
1.91068226,
3.00811784,
3.34193174
],
[
3.36084806,
2.06802547,
5.6661438
],
[
4.54634243,
2.06802722,
1.16207005
],
[
0.72518794,
3.00811635,
7.84600565
],
[
1.91066919,
0.47004624,
1.16210618
],
[
3.36086117,
4.60609723,
... | [
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_3766"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1603931860489609600510726 | 1603931860489609600510726646580904452897502375454211792644355618889070267079605815652485365452862313136366293581759378839388453069336677858591456862458572 | 2025-04-16T18:03:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,967.603968 | [
[
-0.31889976,
-0.58064635,
653.1781857
],
[
0.31889976,
0.58064635,
-653.1781857
],
[
0.30929387,
0.41277659,
-336.28444003
],
[
-0.30929387,
-0.41277659,
336.28444003
],
[
-0.01719705,
-0.00431681,
49.56526671
],
[
0.01719705,
... | [] | null | null | null | null | null | null | 653.178522 | 346.342876 | null | CO_9952775419580190629462036 | 9952775419580190629462036640603040163400291444273395779057933626285927533754697225025800726887177089214162396975787426179126105906735871874219465483188738 | 3518738732886449133106393028920502121728797179355244421345958006403663922795317349013396991854691180995299065666701200316857336093722685355797120359957852 | [
[
4.10740026,
0,
0
],
[
-0.00000667,
2.73826652,
0
],
[
-2.05372433,
-1.36917505,
4.55030923
]
] | [
[
-0.00017653,
2.05379937,
1.13757707
],
[
2.05384583,
-0.68470818,
3.41273154
],
[
0.00004322,
0.68455919,
0.74120808
],
[
2.05362599,
0.68453195,
3.80910058
],
[
-0.0000176,
-0.68456172,
3.0163626
],
[
2.05368676,
2.05365281,
... | [
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_6949"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1598046662978464725686999 | 159804666297846472568699930749727599601718851415347535223045005033205188324317835726921450588119365969767084201572810717341275070192653827898492302472345 | 2025-04-16T21:12:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.678089 | [
[
-0.01743488,
-0.09641647,
80.96507853
],
[
0.01743488,
0.09641647,
-80.96507853
],
[
0.01696603,
0.06607333,
2.36555028
],
[
-0.01696603,
-0.06607333,
-2.36555028
],
[
-0.00209201,
-0.00108437,
14.09435291
],
[
0.00209201,
0.0... | [] | null | null | null | null | null | null | 80.965138 | 32.475342 | null | CO_2056976780319116871869045 | 2056976780319116871869045693497120501774329216404209155841152726222432028321360006157410150926655166402703821046523143322879534130774758418808623999619419 | 1175564057520168073594904027196871973653323776362631208644374752430317147358129874325548266927666213972941122420342871435031543835139902700584531589159852 | [
[
3.87350625,
0,
0
],
[
-0.00000782,
3.50460128,
0
],
[
-1.93678045,
-1.75233582,
4.71985285
]
] | [
[
-0.00016932,
2.62858265,
1.17996298
],
[
1.93688699,
-0.87631708,
3.5398893
],
[
0.00003935,
0.87614372,
0.76882538
],
[
1.93667816,
0.87612174,
3.951027
],
[
-0.00001986,
-0.87613147,
3.1287517
],
[
1.93673737,
2.62839688,
... | [
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_7046"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1597386928291803294565448 | 1597386928291803294565448911811853120772038086592101433538016295791084719469213410309533660291806438383615398753538901482179351443257143657218035770444762 | 2025-04-16T20:08:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.906134 | [
[
-14.96394799,
18.47761004,
19.65392425
],
[
36.85133164,
-2.45138832,
-6.48462595
],
[
5.87022931,
43.47214132,
-27.16102891
],
[
-39.61894729,
-27.20503598,
31.93070732
],
[
-1.51721736,
-0.03312769,
-65.86321888
],
[
-69.6925346... | [] | null | null | null | null | null | null | 77.435514 | 44.980127 | null | CO_1154672340221241328931009 | 11546723402212413289310098624562794643160078695896795628409536768516187676439127076353048370793122853572529592955006537747120378415035420529127511484957792 | 12274302927478121389712925924734281409807905263895264726369347358515333402739781056585160150076699137245684440022175293990250958588768855117738582659837058 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85191502,
6.56602899,
1.26377
],
[
3.79964897,
2.83581199,
1.17128198
],
[
-0.00436899,
6.60028602,
1.32098998
],
[
0.08080002,
2.87356,
0.98144102
],
[
5.51909022,
2.90451925,
3.69936883
],
[
5.78125923,
-1.00832476,
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_6040"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1604252091700817467697275 | 1604252091700817467697275189739558312509718424946491632817745031686314272164865334618073269804579871335455820273892753905023153365763215830034714851242211 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.140475 | [
[
-16.0778058,
40.68078727,
-22.24296517
],
[
-34.21009084,
-40.98979433,
-21.91747509
],
[
5.23168121,
-11.03504644,
45.73616102
],
[
32.43699692,
13.95380365,
-11.04040572
],
[
22.2086274,
-10.88421263,
43.89569226
],
[
46.5770848... | [] | null | null | null | null | null | null | 63.747502 | 45.830988 | null | CO_1197067416751339173632678 | 1197067416751339173632678757484074803173919871504105497002355229172910690308975537841195275318524151599149701708674518574171178693326506486517110928286821 | 13093283431925441878991914954699976971713175930222528490043580294849112496805973595309235705122101047842922184171248640053641323886703426315836588595981850 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76409202,
6.49971101,
1.274585
],
[
3.800442,
2.84026501,
1.26473299
],
[
0.03826999,
6.75095601,
1.14355701
],
[
-0.03256901,
2.92721302,
1.18777898
],
[
5.73252423,
2.96204923,
3.58047879
],
[
5.72129022,
-0.95284476,
... | [
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_4682"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1585920904892134280892766 | 1585920904892134280892766964379093402072483263234202713909237010604169336679007994123293206944431392139585152655490152876406021144761398699442825842115502 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.022865 | [
[
-16.61142298,
49.48014923,
-74.49953838
],
[
16.61142298,
-49.48014923,
74.49953838
],
[
-16.48507616,
-49.46420471,
74.57537869
],
[
16.48507616,
49.46420471,
-74.57537869
],
[
-16.61249321,
49.4981648,
74.52787359
],
[
16.612493... | [] | null | null | null | null | null | null | 90.996963 | 64.894591 | null | CO_1222921041273738530345008 | 12229210412737385303450081147451432225225421541101954134457341556476494004199701030194134369712216852776068422100697183036214859568129015712160301711326465 | 8013549324043056698696674813955564513645998381160010776097658867883518616154312172085135394611983346033488712904290931926989096813378506784212407465075042 | [
[
4.91825896,
0,
0
],
[
0.00002448,
4.73598948,
0
],
[
0,
0,
8.40444132
]
] | [
[
1.78264685,
2.80654294,
3.11798786
],
[
3.13563659,
1.92944645,
5.28645375
],
[
4.24169062,
1.92944808,
1.08419937
],
[
0.67659287,
2.80654154,
7.32024238
],
[
1.78263466,
0.43854829,
1.08423309
],
[
3.13564883,
4.29744123,
... | [
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_3809"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1587017315187096370053193 | 1587017315187096370053193514781509746606762964705916618761305038908926288762255684273752680482913696626433341393774006999637302356874966139313677815373162 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,927.314563 | [
[
110.89777377,
-54.62816822,
21.75967273
],
[
-110.89777377,
54.62816822,
-21.75967273
],
[
-203.94237404,
30.54050155,
81.0101629
],
[
203.94237404,
-30.54050155,
-81.0101629
],
[
110.90025762,
-54.64204902,
-21.7856011
],
[
-110.... | [] | null | null | null | null | null | null | 221.557804 | 135.253857 | null | CO_2409624521338794906062278 | 2409624521338794906062278092640695910458137963378570515441100751102008095727152385151149620648176339720947129484135033867972778141019255937889540455067358 | 2462970745349086348674605116971325648980429773011157455151060363720132030387255325354118118403486772015932214146044545153503070992698472296742644704684600 | [
[
4.71029389,
0,
0
],
[
1.47088232,
4.79254098,
0
],
[
0,
0,
8.52901607
]
] | [
[
2.57889846,
2.84005537,
3.16420413
],
[
3.60227767,
1.95248572,
5.36481199
],
[
4.6615635,
1.95248737,
1.10026985
],
[
1.5196127,
2.84005391,
7.42874636
],
[
1.84345741,
0.44378496,
1.10030405
],
[
4.33771874,
4.34875627,
... | [
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_3551"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1591049236081663547153695 | 159104923608166354715369561864255863229978481940833494326261140341324497374952515516773039267252904013727232714281385338291424493194800459037355135618356 | 2025-04-16T18:44:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.021426 | [
[
57.15536882,
-49.35189951,
-45.39917576
],
[
29.43508825,
72.10408578,
22.21054444
],
[
-54.96043121,
4.20652272,
-3.97603575
],
[
-26.54138483,
-0.45839947,
9.40555898
],
[
-41.32875949,
-4.54834943,
-30.16318929
],
[
-27.7309430... | [] | null | null | null | null | null | null | 118.481784 | 50.365584 | null | CO_3563512169834969413495945 | 356351216983496941349594502696028445092325643104328381843573712640332673317736815703067309267999631081354236422246862248223386273811200955179971204914269 | 8437302786032704104804013141528300044120048438805589564154182856354746487939056744523586835650035291000248735231239885579852588604494373676144149955832395 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83955502,
6.62084699,
1.24123101
],
[
3.82099498,
2.68128599,
1.20603999
],
[
0.43964602,
6.75770699,
1.00488802
],
[
0.01799002,
2.88876702,
1.10439398
],
[
5.72960222,
2.96713023,
3.64139979
],
[
6.00009424,
-0.84926175,
... | [
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_5533"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1588817965802574077551783 | 1588817965802574077551783885955803553300030628296445067240213634398016089333821316141575981330528436329818602791845180454562692386276572905925537164735564 | 2025-04-16T18:23:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.608515 | [
[
-38.32470302,
-11.84832782,
71.06312972
],
[
14.81262438,
-17.14879697,
-50.34872279
],
[
35.00823943,
15.3042914,
-75.23828097
],
[
-78.76676154,
6.94603391,
55.0451008
],
[
43.7881515,
-36.36390442,
-16.07851248
],
[
21.88896491... | [] | null | null | null | null | null | null | 96.345281 | 47.525452 | null | CO_1493199723240562039243113 | 149319972324056203924311307231106344990756465998612424838927847333712473828015403312224954155830406488661385797967381729403228593190055412449305043963229 | 1829456588239315698538322235826965640978585445220030633457498341357032487254614024194654466608262313124465551001674696707311306535630787415004872442891060 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.95565602,
3.23750202,
3.37568603
],
[
3.31735,
2.31136701,
5.88205199
],
[
4.37916601,
2.038365,
1.59668302
],
[
0.95925802,
3.28165102,
7.72351903
],
[
1.83829901,
0.20649602,
1.303288
],
[
3.26563499,
5.29519199,
7.852... | [
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_2748"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8198139290724776287976467 | 8198139290724776287976467120453203078416574200412941590571770282728862501827481876763019387048873908186965678070980463875832305968857249694727030793554007 | 2025-04-16T18:47:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.940204 | [
[
13.8630964,
-3.74781549,
-16.26027692
],
[
31.8825867,
9.8826388,
-2.27799819
],
[
-0.72740144,
-7.88979008,
-5.66152859
],
[
-38.39011157,
9.76856377,
-10.21985508
],
[
-4.78047371,
-4.92359771,
-7.01362563
],
[
-12.85584844,
... | [] | null | null | null | null | null | null | 72.953928 | 37.631005 | null | CO_1075766173405017701874182 | 10757661734050177018741825071110284961383788990115115365916324850710873881348286666827106742612657179903570559767437770584088413480638013357897571375998339 | 5994440193716990106621867111844821553462988329884856493204114079726926406769984094033488365151065018128900733263960014529687011238611696379945139827642703 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81841699,
6.58621398,
1.261162
],
[
3.65727902,
2.759058,
1.33405997
],
[
-0.01897799,
6.74025298,
1.16973599
],
[
0.00557901,
2.93423901,
1.13579599
],
[
5.60653221,
2.93361722,
3.5868468
],
[
5.7890692,
-0.85677078,
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_6297"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8192479259007707266454776 | 8192479259007707266454776785692139409468245347242966020582513777812831555023331042537918646670224686392220680075300612500107705896997047391977923209529738 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.976543 | [
[
0.00327435,
-0.00327435,
0
],
[
-0.00327435,
0.00327435,
0
],
[
-0.0123205,
-0.02136692,
-16.47950708
],
[
0.0123205,
0.02136692,
16.47950708
],
[
-0.02136692,
-0.0123205,
-16.47950708
],
[
0.02136692,
0.0123205,
16.479507... | [] | null | null | null | null | null | null | 16.479526 | 10.987894 | null | CO_1313337306501865929937418 | 13133373065018659299374187437095302687346889692003876664123013621775992033469084704352283344536255379323329998265230414943374484220511531619809059855391731 | 12820120716658974756015777229012552784845758215435813471808032674120672299451640751478183959761149086724183357127812664723417994603348346059514557004267048 | [
[
3.92824358,
0,
0
],
[
0.585932,
3.88429933,
0
],
[
-2.25712319,
-1.94218013,
5.02755289
]
] | [
[
0.43930615,
2.91337297,
1.25688795
],
[
1.81774665,
-0.97125341,
3.7706644
],
[
0.14652431,
0.97106902,
0.81894715
],
[
2.11052831,
0.97105039,
4.20860519
],
[
-0.14650028,
-0.97104834,
3.3327236
],
[
2.40355285,
2.91316776,
... | [
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_6534"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8195552335128899272510676 | 8195552335128899272510676591356990872554491433032712177386924566313283662736578228524635794452691842499866454359745302578001138290930166295269528278684662 | 2025-04-16T17:07:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.773904 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-54.08246156,
-48.65190266
],
[
0,
54.08246156,
48.65190266
],
[
0,
54.05753375,
-48.60294938
],
[
0,
-54.05753375,
48.60294938
]
] | [] | null | null | null | null | null | null | 72.745586 | 48.479967 | null | CO_6007986041849378815439787 | 6007986041849378815439787017527357869804649156071742800397510581149524145957100795672129826386147939377263208242694216171550020938654391304385584830072342 | 5146260342607232104073762735731494043450504506474262682561295032802615317866113482810435086062230566311382077163565268687874766642493394565087741487857346 | [
[
3.46746243,
0,
0
],
[
0,
3.25979604,
0
],
[
0,
-0.0000642,
4.63615431
]
] | [
[
1.73373107,
1.62986602,
2.31807725
],
[
0,
0,
0
],
[
1.73373107,
0.63527376,
0.90351824
],
[
1.73373107,
2.62445827,
3.73263631
],
[
0,
0.99456662,
3.2215964
],
[
0,
2.26516542,
1.41455811
]
] | [
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_1529"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8200420060798617735243182 | 8200420060798617735243182308549562938358168017846529282923727664546996715321791055670017350681185767824121630367177435287093178545405101607825754421282275 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.65128 | [
[
-31.30838373,
2.27711681,
106.6320271
],
[
-13.69768192,
-20.67339447,
-75.57362212
],
[
32.9062687,
-25.87702047,
-29.47966186
],
[
-13.93035206,
-0.95991756,
32.98218602
],
[
-16.93344307,
-3.35735006,
-23.70674454
],
[
-19.8622... | [] | null | null | null | null | null | null | 111.156598 | 46.987798 | null | CO_1048000620651909342735175 | 10480006206519093427351757533039657544462178888820555405700620569289740524480329021609637748753733867566038893091441200451387704376328118447981216200774456 | 1570068608220500476173989127525710062090895601045607376595230138713890793978840832076764906684314052440559896159080209661197551184123243163508135178218357 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.94609601,
3.17859502,
3.31934399
],
[
3.32048802,
2.347465,
5.86322101
],
[
4.38445,
2.05294102,
1.55746702
],
[
0.91987897,
3.33463298,
7.839544
],
[
1.99806503,
0.27868998,
1.300057
],
[
3.24648798,
5.21687402,
7.87298... | [
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_2715"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8207420619310114556328000 | 8207420619310114556328000554937639104779337261594145910012081830606785825867211187065363289386271208039457101156652304913063711573431805319433928289645083 | 2025-04-16T20:28:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.386163 | [
[
-5.74579954,
3.6957416,
51.6298909
],
[
5.74579954,
-3.6957416,
-51.6298909
],
[
-5.75840684,
-3.63834381,
-51.66802793
],
[
5.75840684,
3.63834381,
51.66802793
],
[
-5.74579954,
3.6957416,
-51.6298909
],
[
5.74579954,
-3.6957... | [] | null | null | null | null | null | null | 95.622704 | 56.793355 | null | CO_9671267948146985900985009 | 967126794814698590098500938468240523010534710758832787542209028614446881565235308321887137173129809001221709069042557547003396177827983671925504446293440 | 8348693737705168536704791936605384687944588000006495090367075709138867698782111234381523116160114893732020012858853487404333322204540694360876730529032726 | [
[
7.64458667,
0,
0
],
[
0.00002503,
3.48692217,
0
],
[
0,
0,
11.63446342
]
] | [
[
2.7708097,
2.06634687,
4.31630295
],
[
4.87380167,
1.42057536,
7.31816064
],
[
6.59297219,
1.42057655,
1.50088231
],
[
1.05163918,
2.06634579,
10.13358139
],
[
2.77079735,
0.32288583,
1.50092898
],
[
4.87381402,
3.16403645,
... | [
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_4247"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8206152137363327989294535 | 8206152137363327989294535942933035613910899440403151763695481534657929468370539217090610864277112742687732042898082121321458539816666983788270604161363772 | 2025-04-16T20:33:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.38855 | [
[
18.61070828,
6.15130688,
-19.84348284
],
[
44.49904161,
7.13020547,
-31.24679512
],
[
-2.45289964,
42.73220251,
-63.47504234
],
[
-37.83700967,
-58.15448683,
93.89885221
],
[
-5.31302748,
48.03251056,
-38.45256796
],
[
24.9813011,... | [] | null | null | null | null | null | null | 116.750067 | 47.502527 | null | CO_8520638217390943448225702 | 8520638217390943448225702228208554714933049717391131660377726555704868558763011634647925344017146448891199593161241538738637763208785469810763215372294831 | 12617446282358181966839458975629477063889784618706197880646410016259911152118185867429638576604398121529072010754465189359238033216399369708656206628588 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86696898,
3.51397502,
3.41036597
],
[
3.571826,
2.11915798,
5.876252
],
[
4.37356901,
2.21774598,
1.41563201
],
[
0.62695698,
3.125682,
7.87337901
],
[
1.81374301,
0.53674999,
1.21992501
],
[
3.23322198,
5.12571001,
8.16... | [
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_2429"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8210730937725739144098485 | 8210730937725739144098485629303723281281031209394563564810660406343922753680149872814885694048779376568205602312856550837067063468180014808228260112709001 | 2025-04-16T18:08:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.444938 | [
[
27.99364126,
29.74192628,
2.69849873
],
[
16.97667326,
-12.41648605,
-6.80973153
],
[
-13.26988437,
-13.71788746,
-39.07854358
],
[
8.01074252,
18.84571506,
41.39455989
],
[
-5.82715995,
16.32793857,
-58.52550238
],
[
19.7303311,
... | [] | null | null | null | null | null | null | 100.112382 | 47.681175 | null | CO_3596491310555525127543195 | 3596491310555525127543195054571882860417741643525810198894994428196621844337747748315983888489511952581061143952560622980337242235223330387994467252284476 | 1877540482148824593727614580132114605218507694408297166904565217834805314978064436283768491534794126116825668004598918348986264499726791088131785499347322 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.77457199,
3.33695898,
3.18883301
],
[
3.54564098,
2.26902399,
6.01082802
],
[
4.45892202,
2.13361198,
1.25257102
],
[
0.73720101,
3.30566101,
8.11703603
],
[
1.80441499,
0.49528202,
1.32875201
],
[
3.231307,
5.01304198,
... | [
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_2318"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8210873024889249095340968 | 821087302488924909534096836215964975213384626401262142479034851624669419899413946016364215464042408226824779627678796637702859047478546638037657394701023 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.017308 | [
[
-0.01487429,
0.01487429,
0
],
[
0.01487429,
-0.01487429,
0
],
[
-0.01539185,
-0.04655351,
-27.33608411
],
[
0.01539185,
0.04655351,
27.33608411
],
[
-0.04655351,
-0.01539185,
-27.33608411
],
[
0.04655351,
0.01539185,
27.33... | [] | null | null | null | null | null | null | 27.336128 | 18.231097 | null | CO_8099603464038649587284164 | 8099603464038649587284164043683139305039970627912596368422540397667521921152820041215199403431124967926278657258644356687406584123544730102599416318083524 | 7731345985549943053132520023410858851505772733233418429132065955595523219402432503433214693750861092780404645885623192572924863449847437971795574712187822 | [
[
4.15060986,
0,
0
],
[
0.41401629,
4.12990953,
0
],
[
-2.28234989,
-2.06498807,
5.30375217
]
] | [
[
0.31035317,
3.09758925,
1.32593778
],
[
1.97192273,
-1.03266812,
3.97781375
],
[
0.10354783,
1.03247085,
0.8639378
],
[
2.17872795,
1.03245017,
4.43981385
],
[
-0.10352486,
-1.03245007,
3.51581377
],
[
2.38580058,
3.09737103,
... | [
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_6426"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8209069613058124408484839 | 8209069613058124408484839660012194646076859270041696182023544033586782746028969362206709527529643069553868396711457555331402610245955439752551777959062490 | 2025-04-16T15:40:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,945.11584 | [
[
75.48496471,
-96.22981274,
32.93162346
],
[
-75.48496471,
96.22981274,
-32.93162346
],
[
-158.21908646,
16.7014377,
43.89525851
],
[
158.21908646,
-16.7014377,
-43.89525851
],
[
75.47298707,
-96.22881217,
-32.91467838
],
[
-75.472... | [] | null | null | null | null | null | null | 165.042452 | 78.97941 | null | CO_1259232123099451726454688 | 12592321230994517264546881391780480224263441113653703603910264093501340014885369042832972514529579710821891489042431125473012159588611176794505309566585531 | 6438612262596688948279156699435100841384922035366132121855378883357022561733323979550337302518619508824187289604611713181051938775149665077706549094257849 | [
[
5.17269266,
0,
0
],
[
2.11745087,
5.08181365,
0
],
[
0,
0,
9.45644782
]
] | [
[
3.12965176,
3.01147816,
3.50827469
],
[
4.16049184,
2.07033563,
5.94817323
],
[
5.32376551,
2.07033736,
1.21991146
],
[
1.96637814,
3.01147663,
8.23653652
],
[
2.07092643,
0.47057131,
1.21994937
],
[
5.21921721,
4.61124263,
... | [
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_3266"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8213081129305670227752427 | 8213081129305670227752427367275040702217695594345477588291674493055158527606718058203795187389911395298513098560385898138098334070586615311218375083406168 | 2025-04-16T18:14:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.112254 | [
[
-22.51668968,
25.72745282,
16.38729531
],
[
9.09231946,
0.16544223,
24.98541492
],
[
19.042221,
-2.34206359,
-12.79578502
],
[
4.5366518,
-23.80746368,
-24.43269779
],
[
-13.21361993,
3.32101823,
-28.91887791
],
[
-46.91833791,
... | [] | null | null | null | null | null | null | 65.742194 | 42.00037 | null | CO_1232106083008243054384695 | 12321060830082430543846954437904049437270214553417107549894834314422464286993207219874057000760442906802406972824565803288433640447859895140957868212912333 | 10459339939817424959651761924633361848428369098945772781829757466370431752360608621170673127353283502315120113095126163798761945126062628789346435629563179 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82557199,
6.51366801,
1.207873
],
[
3.75602,
2.84289698,
1.22950799
],
[
0.01003399,
6.72645802,
1.274011
],
[
-0.04965598,
2.95412702,
1.12498998
],
[
5.68292424,
2.89332022,
3.68860383
],
[
5.76862724,
-0.93668977,
3.6... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6252"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8213359390080168701683173 | 8213359390080168701683173857383493226292330182377714945606385438633284185997182765454849157212528555782165388364746318449472035966008078903206645053310823 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.144321 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3.05713065,
-1.75237789,
-7.63368931
],
[
-3.05713065,
1.75237789,
7.63368931
],
[
-3.04727985,
1.76081559,
-7.63263296
],
[
3.04727985,
-1.76081559,
7.63263296
]
] | [] | null | null | null | null | null | null | 8.40774 | 5.604236 | null | CO_9470942201590283970806733 | 947094220159028397080673338103152695786696114719717570604650377961060478858571128751051569540405715823089188307839545301000229839971315434475070635142888 | 6212988802256424123888493394235800334761790578804678327053416302210259162802126065675637557071446366379666240937067608561764937507331563973421374290064418 | [
[
3.16929513,
0,
0
],
[
1.22235348,
4.81301611,
0
],
[
-0.00000786,
-0.00006508,
5.00567725
]
] | [
[
2.19582025,
2.40647542,
2.50283868
],
[
0,
0,
0
],
[
1.82286463,
0.93797321,
0.9755328
],
[
2.56877581,
3.87497764,
4.03014457
],
[
0.37295228,
1.46847587,
3.47837249
],
[
0.84939322,
3.34447507,
1.52730488
]
] | [
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_1127"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8190053484332900894135071 | 8190053484332900894135071531355894735953084422339305713848364126459187475654173034153500404359693331911267178116143402711769869059395177746095384332788011 | 2025-04-16T20:34:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.734957 | [
[
0.01448244,
-0.01448244,
0
],
[
-0.01448244,
0.01448244,
0
],
[
-0.00738816,
-0.00109145,
-13.72863378
],
[
0.00738816,
0.00109145,
13.72863378
],
[
-0.00109145,
-0.00738816,
-13.72863378
],
[
0.00109145,
0.00738816,
13.72... | [] | null | null | null | null | null | null | 13.728636 | 9.159251 | null | CO_8737604532458160792477553 | 8737604532458160792477553960296574345252918012230254231088742327326793336493050337470488325653866977904892195516757957268534200022866694281867626590789266 | 6435849665972675959792163407806891207736179117230010207660809113601937238414212050447943162565864854868190465440994494473799323744232091889027695116132135 | [
[
3.7752529,
0,
0
],
[
0.92928462,
3.6590934,
0
],
[
-2.35230314,
-1.82957344,
4.85674476
]
] | [
[
0.69684088,
2.74446018,
1.21418611
],
[
1.65539368,
-0.91494008,
3.64255833
],
[
0.23236074,
0.91476814,
0.79112398
],
[
2.11987365,
0.91475188,
4.06562047
],
[
-0.23233377,
-0.91474716,
3.2194962
],
[
2.58456815,
2.74426712,
... | [
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_6720"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8196832999086386529442760 | 8196832999086386529442760218040403562813750498495986721936545917656073141695543499356195162776452170781935405792812677717311888420726147284434301125823676 | 2025-04-16T15:09:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.532502 | [
[
-9.09897999,
-24.23144836,
74.13638692
],
[
-31.40565383,
-0.65235897,
-52.1387479
],
[
-4.18330896,
9.68706349,
-42.24057712
],
[
-7.7303368,
10.50264669,
55.66021119
],
[
1.93293223,
-12.76849935,
-50.81865934
],
[
-7.43971621,
... | [] | null | null | null | null | null | null | 104.883657 | 45.746511 | null | CO_4825332217839594708159347 | 4825332217839594708159347483710510793000762310598220966111826208812042866040956329741760842176397068289908566265715118388953372212128746435113594042650309 | 1713536148726762953613433690449953945105671155088438717299296868082855550616703202232318727786157544178345907444203078535232503845937879332347273924613589 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.854163,
3.30965598,
3.42003002
],
[
3.41759798,
2.25708798,
5.76558199
],
[
4.42913997,
2.03699898,
1.51818
],
[
0.79120497,
3.40098202,
7.70294398
],
[
1.97102201,
0.39830298,
1.38608498
],
[
3.17722201,
5.15877798,
7.9... | [
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_2669"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8193142375791979553936856 | 8193142375791979553936856096850346632534932902200752591957203969140209959701511165125870628171271193040530073933865765642441106363338592855236422188901756 | 2025-04-16T16:01:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.440322 | [
[
-8.09161312,
28.61430685,
72.53265994
],
[
35.26793619,
-17.98296256,
-58.62811761
],
[
33.69909992,
-20.05110599,
-68.93452421
],
[
-16.56636637,
-38.35514412,
24.21043845
],
[
10.33719058,
-14.36310317,
-36.65469291
],
[
51.9137... | [] | null | null | null | null | null | null | 105.920655 | 49.355043 | null | CO_6813884725051558324888490 | 6813884725051558324888490119102624811084839463621960349833344196825004892368795487504603533603110775310543553190797751044118847080670579262363232381985245 | 8736037096231990721303916540070152685877341279236705002018564674696706623435341062973665315700775713956838588842058711160243583862252295366089703770812685 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.84256597,
3.11713399,
3.463515
],
[
3.38402702,
2.23451698,
5.84463101
],
[
4.38773302,
2.15618298,
1.440645
],
[
0.91694802,
3.45683599,
7.71814401
],
[
1.988735,
0.36772898,
1.29241902
],
[
3.126635,
5.17514702,
7.9600... | [
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_2767"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8194557996979605005086412 | 8194557996979605005086412112911686074835300114552456242299166900189973950066367728019298009179784174799119558110343592662554860760663890847216771472519039 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.220775 | [
[
-51.80335777,
-25.92001283,
-26.64125742
],
[
14.4290086,
-53.02723993,
7.86431642
],
[
53.74693156,
9.34938543,
24.06512475
],
[
-5.49721999,
-58.01338491,
6.78128448
],
[
44.08611835,
26.70098532,
-37.30785625
],
[
-12.14872248,... | [] | null | null | null | null | null | null | 68.638425 | 40.08873 | null | CO_6539735614034362789724674 | 653973561403436278972467430075218495379174562936470184363120023627510202720731821196374989873172509636402040088541382205048572069937872444959844716582059 | 6353268318456494221467816813948410625922875888151974156723446873762431861253493401399865181711372940114019299797320710218907241701661290105633073264122866 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49141101,
7.06128,
2.47715703
],
[
4.44435202,
2.36090001,
2.388618
],
[
1.45667003,
6.98465598,
2.23178097
],
[
1.490517,
2.39873402,
2.25323102
],
[
2.915511,
4.56582201,
0.08059401
],
[
2.96757299,
9.204463,
4.5886109... | [
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_368"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1610280278601159186976885 | 1610280278601159186976885690227427346341644352042413669001744483881160742636347706969957577130084794727320075184675347706865355149752282508543838631654173 | 2025-04-16T16:28:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,482.885537 | [
[
0.00055266,
-0.13221659,
-0.29071856
],
[
-0.24003708,
-0.00088165,
-0.15408012
],
[
-0.00011891,
0.1351761,
-0.29445468
],
[
0.30812541,
-0.00056681,
-0.09328199
],
[
0.00055974,
-0.38757585,
-0.76490172
],
[
0.23633606,
-0.0... | [] | null | null | null | null | null | null | 0.857491 | 0.355722 | null | CO_7566043505613729527202010 | 7566043505613729527202010402786066066384739453697537972873096122741280680102051972795614329059889032930686791646738035454488794327647554165473950144006432 | 7170932540362401210698895473240748099339720350087102112363584475608282164818256707006575925004021352532097787509369853136266797145045950193553461471114580 | [
[
7.60629642,
0,
0
],
[
-0.00001693,
7.60629642,
0
],
[
-3.80320786,
-3.80321633,
9.7073259
]
] | [
[
1.90149756,
4.6730828,
6.11303451
],
[
3.8349522,
6.65567719,
1.1696532
],
[
1.9014168,
1.03146814,
6.11310128
],
[
3.78540888,
2.85248044,
1.24048744
],
[
-1.90169096,
4.77144067,
6.06083892
],
[
-0.03197506,
6.65565706,
... | [
true,
true,
true
] | O31Ti16 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 47 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7814"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1610656644651544347585936 | 1610656644651544347585936716646526979091292564894764595667549533047125934748010830684597378923215112452649304312226871493666654112248659742389581918150228 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.301165 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-3.81920592,
-3.60151511,
-3.76261277
],
[
3.81920592,
3.60151511,
3.76261277
],
[
3.8146023,
3.60326425,
-3.76893724
],
[
-3.8146023,
-3.60326425,
3.76893724
]
] | [] | null | null | null | null | null | null | 6.460619 | 4.306432 | null | CO_1003004537990012201582263 | 10030045379900122015822636292769790342304028557512197028360829608972579335861564446421102505542481493184475431617202054841999871587873357024880431931174319 | 5160671099708772498788074414076232257830359573165928746825363763279731574472653721755795206519966657431582386419789932519892619144611611163413280460204065 | [
[
3.01225576,
0,
0
],
[
0.23584052,
4.71385714,
0
],
[
-0.0000013,
-0.00006126,
4.72122984
]
] | [
[
1.62404738,
2.35689779,
2.36061481
],
[
0,
0,
0
],
[
1.55208939,
0.91864927,
0.92009809
],
[
1.69600531,
3.7951463,
3.80113148
],
[
0.07195735,
1.43822368,
3.28071386
],
[
0.16388176,
3.2755721,
1.44051571
]
] | [
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_1221"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1611573024417789311109196 | 1611573024417789311109196066122236485515155044297555386346365902522293384879112545939634656463081299236723465124346864403804013160078288220428122173788149 | 2025-04-16T18:57:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.398706 | [
[
-0.70066843,
12.26922728,
-12.81978954
],
[
0.70066843,
-12.26922728,
12.81978954
],
[
-0.5689275,
-12.27492916,
12.99085664
],
[
0.5689275,
12.27492916,
-12.99085664
],
[
-0.68412227,
12.04047504,
12.96341015
],
[
0.68412227,
... | [] | null | null | null | null | null | null | 32.661135 | 20.7338 | null | CO_5390547017062124024111528 | 5390547017062124024111528767701095325193810764990102246755666632860490724820188386932873962801685692211865135734832509968986519389170652906726120688239410 | 3132674136995257904217817637860151864198578086757282215048842301914765521018753331183728892094002894513681898459893134202828821316308486034040355522157682 | [
[
4.94284364,
0,
0
],
[
0.00002709,
5.26068037,
0
],
[
0,
0,
8.84660325
]
] | [
[
1.79155914,
3.11747432,
3.28202677
],
[
3.15131159,
2.1432061,
5.56457673
],
[
4.26289443,
2.14320791,
1.14123963
],
[
0.67997631,
3.11747272,
7.70536398
],
[
1.79154569,
0.48713424,
1.14127511
],
[
3.15132504,
4.77354634,
... | [
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_4629"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1611089417757294961298724 | 1611089417757294961298724724843272021498683259955857272763196480103513541952268978065884583776874351416264510436127255383024560760399218749926039841303815 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.037294 | [
[
21.33651363,
-41.11669354,
22.46661011
],
[
-21.33651363,
41.11669354,
-22.46661011
],
[
-37.89330214,
-12.60789856,
15.46564077
],
[
37.89330214,
12.60789856,
-15.46564077
],
[
21.32500485,
-41.10543646,
-22.49453934
],
[
-21.325... | [] | null | null | null | null | null | null | 51.483763 | 30.327389 | null | CO_1160812070451226684458630 | 11608120704512266844586306249913188970683698748064249128953006305471217829802255340215577939407174097422121126800696678263441306203656308343079512145740464 | 7512893568290793160381818151038785683065689436149507924458117465720795899381678321290642490575155739512214345396479408755786371543918441202468989250887274 | [
[
5.30560116,
0,
0
],
[
1.11819876,
5.53494131,
0
],
[
0,
0,
9.54416966
]
] | [
[
2.5856687,
3.2800011,
3.54081899
],
[
3.83813097,
2.25494035,
6.00335105
],
[
5.03129368,
2.25494233,
1.23122789
],
[
1.39250601,
3.27999933,
8.31294226
],
[
2.02656945,
0.51253065,
1.23126616
],
[
4.39723023,
5.02241096,
... | [
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_2970"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1611423133998156780066720 | 161142313399815678006672052731692812266253667556687136957788023259160616327358562831593304342359318144194177420986141449775566416772382440532987903052489 | 2025-04-16T18:20:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.81297 | [
[
11.23353935,
47.52613007,
0.31014721
],
[
0.94279044,
-34.04688755,
-20.81555981
],
[
-9.99944966,
-10.54413507,
18.66881275
],
[
2.06822017,
9.39507851,
2.27396845
],
[
-5.02806685,
-17.72985639,
11.43067495
],
[
3.17449417,
... | [] | null | null | null | null | null | null | 56.400394 | 26.525806 | null | CO_5361298245887535011175234 | 5361298245887535011175234000347200186801556963543438490517108930585076342323289293573425129659088813186176717376088480781820383721476293569972226552018937 | 2038650959244000672628740738858641884602966504870519316501090299388217969577314314388685663552264981098907428751771473549298318899051111470413283268013087 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80679599,
6.51322297,
1.237423
],
[
3.785434,
2.81180602,
1.238785
],
[
0.02401602,
6.71700501,
1.18889099
],
[
-0.00185302,
2.900473,
1.17693
],
[
5.69325023,
2.92856422,
3.58277981
],
[
5.70794321,
-0.90382776,
3.65096... | [
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_5027"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1614987833121349344671826 | 1614987833121349344671826793285949623155576256302947901256773205964326536625174790925282263289041051483164295862775534130190502440260894536447570848793626 | 2025-04-16T17:21:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.887245 | [
[
2.80708168,
35.77946589,
73.60353927
],
[
-7.23477256,
3.59528832,
-0.73933717
],
[
-49.94863759,
-17.59342095,
-81.42905416
],
[
53.84128405,
14.17527249,
31.5696827
],
[
-9.22811108,
-61.03294534,
-92.00481947
],
[
-47.96634635,... | [] | null | null | null | null | null | null | 110.792894 | 54.316136 | null | CO_4414364028930616422198729 | 441436402893061642219872962990821537483058248942842482202033459964410237403604977023080854073832578877363316646018842682669375479144061769208890583918481 | 10273729105460697083863967567547213157903499183295261250228586486297671981432972348254950816912312097897523291837497958795820747098117633059226416085249666 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.82533199,
3.16118101,
3.15846099
],
[
3.44151102,
2.25336902,
5.99905901
],
[
4.553371,
2.227834,
1.31266899
],
[
0.59683198,
3.39609602,
8.02235399
],
[
1.86078899,
0.61848602,
1.353521
],
[
3.37056798,
5.08660201,
7.99... | [
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_2215"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1613095786805858750488538 | 1613095786805858750488538348867054518669648111015773643299309501915681816048996206888557532945406821898732599688258173788145412600523382828788618884571217 | 2025-04-16T17:59:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,880.052874 | [
[
8.35089736,
-10.19897796,
73.14536375
],
[
-8.35089736,
10.19897796,
-73.14536375
],
[
8.3347708,
10.2182458,
-73.08780487
],
[
-8.3347708,
-10.2182458,
73.08780487
],
[
8.33966804,
-10.21546126,
-73.06884479
],
[
-8.33966804,
... | [] | null | null | null | null | null | null | 77.428491 | 71.019974 | null | CO_7292237892053852336585643 | 7292237892053852336585643234173661112581542772587617917731879898556384055640516557463465639182823684475423502541937171961329261913038983157697542672849443 | 7470213686874338119833260529108021528844103798265563072821075865665685371519040967591544738199666078038446509111787221860041489460309493824989725898807248 | [
[
9.38363957,
0,
0
],
[
0.00003073,
4.28015565,
0
],
[
0,
0,
14.281166
]
] | [
[
3.40113607,
2.5364163,
5.29821073
],
[
5.98253381,
1.74373943,
8.98295548
],
[
8.09279525,
1.74374089,
1.84231525
],
[
1.29087463,
2.53641497,
12.43885109
],
[
3.40112092,
0.39633854,
1.84237254
],
[
5.98254897,
3.88381725,
... | [
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_4240"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8222292036803702229869570 | 8222292036803702229869570526257891224228285400745315165065966888304096388875926035374598630673407615655121297427777752468749441458983212785797759058262559 | 2025-04-16T15:43:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.177452 | [
[
-14.1090242,
-0.63948553,
45.19181139
],
[
-32.5565711,
36.36270086,
-54.44005101
],
[
5.5926778,
-1.23071766,
-40.2135724
],
[
23.89860495,
59.50376423,
38.14750002
],
[
12.41896256,
31.50239901,
-48.01708361
],
[
84.55256589,
... | [] | null | null | null | null | null | null | 89.104713 | 53.062518 | null | CO_1057541178127767114736328 | 10575411781277671147363285379265557697913839467946543025091591706635466084269760788873015399547747658827308087630389716630579464130450713457249235432948247 | 5253500852922259281416721190135363741567458201718874745167179177021796779715837901819345289013320252941458746871719997844848178299368775454555412245239698 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.10600898,
3.43919899,
3.244117
],
[
3.55252002,
2.09455902,
5.83007102
],
[
4.511167,
2.34904602,
1.28533302
],
[
0.46275402,
2.95213298,
7.99819298
],
[
1.93044199,
0.46313799,
1.39826299
],
[
2.82531798,
5.166286,
7.99... | [
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_2053"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8222429120600540504564259 | 8222429120600540504564259991073467447387631509630273883870634518387086851824149715440927842483321957718043826239479033521306093466712739273251525456176370 | 2025-04-16T15:44:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.699548 | [
[
0.01657418,
-0.01657418,
0
],
[
-0.01657418,
0.01657418,
0
],
[
-0.00901132,
-0.01420244,
-65.79468293
],
[
0.00901132,
0.01420244,
65.79468293
],
[
-0.01420244,
-0.00901132,
-65.79468293
],
[
0.01420244,
0.00901132,
65.79... | [] | null | null | null | null | null | null | 65.794685 | 43.870937 | null | CO_2971813530151725821641952 | 2971813530151725821641952121305104516966857926261423401138743360060271377151523235135904143623772472426978641973998180166152939885676973428793260267732707 | 11994851501241488546027523995360867762687629249341078418536395220443071545146723909118495137181293983366271926807544309722220352462694626864346929317908814 | [
[
4.05740016,
0,
0
],
[
1.90935775,
3.58006272,
0
],
[
-2.98341708,
-1.79005423,
5.35844397
]
] | [
[
1.43192258,
2.68518491,
1.33961064
],
[
1.55141811,
-0.89517656,
4.01883268
],
[
0.47738148,
0.89501112,
0.87284662
],
[
2.50595903,
0.89499722,
4.48559674
],
[
-0.47734292,
-0.89498794,
3.55206861
],
[
3.46068336,
2.68499618,... | [
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_6750"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8220700002950324111136422 | 8220700002950324111136422424505015322531995815480537536956654332267086698175137188017008879613974947713893965159305646714918130737247893742836357963650274 | 2025-04-16T18:52:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.693504 | [
[
26.1584477,
-94.89535358,
-9.699258
],
[
32.21230271,
-16.59904643,
-35.52724818
],
[
-5.56989071,
-57.08199849,
9.88641002
],
[
-46.22370715,
-1.19110441,
-24.07086173
],
[
-35.73294721,
36.94941317,
-0.36888843
],
[
-25.55590271... | [] | null | null | null | null | null | null | 105.19403 | 52.065581 | null | CO_5411757640715776262265737 | 5411757640715776262265737448810316797237298663842271154275925106834680740066454285408035731308661959774466895030526334677004337108325061694372148896586073 | 6388549971678942957845419534413428840873208159382187203704126769968212952219621166122547021011448789029345558336928146211680802105302632694415027420421604 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.28110301,
7.20458199,
2.32747601
],
[
4.47523502,
2.44570199,
2.16684802
],
[
1.38709698,
7.15129501,
2.52800302
],
[
1.74760501,
2.41361803,
2.26876602
],
[
3.09703499,
4.47220098,
4.38274801
],
[
2.95970598,
0.05156102,
... | [
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_424"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8215226481271782316568736 | 8215226481271782316568736349707965724353340966001340962189221765468984861974128369668360578200828563787159079460118841533498426096730672409100766819248521 | 2025-04-16T15:43:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.679362 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
6.03781227,
-10.32648616,
-12.82809419
],
[
-6.03781227,
10.32648616,
12.82809419
],
[
-6.04247194,
10.35171493,
-12.84779577
],
[
6.04247194,
-10.35171493,
12.84779577
]
] | [] | null | null | null | null | null | null | 17.570866 | 11.703621 | null | CO_4412743544575698091697894 | 4412743544575698091697894695957432420706491551782307257869643098626854272903387148883686959938340089250203074533734107451430963699830433480611382689474115 | 8477317406696974325603394162426365615743777853671226663133771536224766974531886025623616172272403653785829261957196931655204366767077558724483169212976136 | [
[
3.16852958,
0,
0
],
[
0.74052667,
4.90907129,
0
],
[
-0.00000465,
-0.00006444,
4.97871157
]
] | [
[
1.95452551,
2.45450333,
2.48935573
],
[
0,
0,
0
],
[
1.72858148,
0.95669307,
0.97027752
],
[
2.18046954,
3.95231359,
4.00843388
],
[
0.22594201,
1.49778415,
3.45963431
],
[
0.51457955,
3.41122261,
1.51907709
]
] | [
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_1432"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8214648461740777123610565 | 821464846174077712361056583324398092620974524654227793283633452244708728595028628950639169581046704654606461043548347336673889216956083646112920477173262 | 2025-04-16T16:28:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.626323 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-6.41414492,
-2.32424394,
-4.07839192
],
[
6.41414492,
2.32424394,
4.07839192
],
[
6.41816077,
2.31841608,
-4.07383048
],
[
-6.41816077,
-2.31841608,
4.07383048
]
] | [] | null | null | null | null | null | null | 7.948374 | 5.298649 | null | CO_1299968929816877103803930 | 12999689298168771038039300393542038318571244402193980003527324112854435118353902792015160375226229635129929278588109436096210942078242705940428580784639399 | 77208635089322518423001679546519868010546804156529439195370368690035376506056896525886612490375725860274372354247498792170507594086132926012879370879465 | [
[
3.0643995,
0,
0
],
[
0.71619011,
4.7477403,
0
],
[
-0.0000045,
-0.00006233,
4.81509195
]
] | [
[
1.89029227,
2.3738389,
2.40754592
],
[
0,
0,
0
],
[
1.67177364,
0.92525245,
0.93839047
],
[
2.10881091,
3.82242535,
3.87670132
],
[
0.21851668,
1.44856119,
3.34593741
],
[
0.49766849,
3.29911671,
1.46915437
]
] | [
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_1434"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8227532561161548525836129 | 8227532561161548525836129119548963217384968265711617154132481956383687154051724225449371931514945008668783412030174772613561105204958741767112555249009885 | 2025-04-16T18:49:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,953.952067 | [
[
-0.53148327,
-0.46591362,
975.25098631
],
[
0.53148327,
0.46591362,
-975.25098631
],
[
0.48075988,
0.45681141,
-836.79051718
],
[
-0.48075988,
-0.45681141,
836.79051718
],
[
-0.0398372,
-0.00011184,
-41.76983619
],
[
0.0398372,
... | [] | null | null | null | null | null | null | 975.251242 | 617.937293 | null | CO_1322078288164455697571578 | 13220782881644556975715785341369715519078901243973973609448761117297815309172035084035584512431631278415056480113676934382697135952796928811013158778579979 | 12387858688455181238688875173950917283139519847843917404797583703527066103893816257847929836393512245903007580062757296505629042508803074195250495908353861 | [
[
5.83022609,
0,
0
],
[
-0.00000762,
2.49866849,
0
],
[
-2.91514649,
-1.24942464,
6.32709615
]
] | [
[
-0.00024912,
1.87407896,
1.58177398
],
[
2.91532082,
-0.62483505,
4.74532206
],
[
0.00006195,
0.62465181,
1.03063225
],
[
2.91500958,
0.62459204,
5.29646384
],
[
-0.00002438,
-0.62469703,
4.19418033
],
[
2.91509584,
1.87394083... | [
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_7052"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1623741915830322891928462 | 1623741915830322891928462366174687278083752859854656153434799094505492484640304722771309831480325663118138898421358118617394499789235325689946478686678588 | 2025-04-16T16:47:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.045635 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-50.40406367,
-43.64618915
],
[
0,
50.40406367,
43.64618915
],
[
0,
50.35862964,
-43.64170444
],
[
0,
-50.35862964,
43.64170444
]
] | [] | null | null | null | null | null | null | 66.675029 | 44.437593 | null | CO_6177372220556899015354872 | 6177372220556899015354872754689217907677060617047587819491653327285345325287245808423827639993465793723988172387665964875888984763945054663742979326899678 | 12932609486374062300695141204516812301863472204555395001921439910870720890517296709049711035151745853744507358208827420932123342037070407790196736623411327 | [
[
3.48600501,
0,
0
],
[
0,
3.2772281,
0
],
[
0,
-0.00006454,
4.66094658
]
] | [
[
1.74300236,
1.63858188,
2.33047339
],
[
0,
0,
0
],
[
1.74300236,
0.63867095,
0.90834989
],
[
1.74300236,
2.63849281,
3.75259693
],
[
0,
0.99988516,
3.23882418
],
[
0,
2.2772786,
1.42212259
]
] | [
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_1538"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1629121109433205569085537 | 1629121109433205569085537741894994050588967388178840883208745811334116878174654437282322950873517635522382483609521319166284149271004590803428415302487695 | 2025-04-16T17:13:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.454014 | [
[
19.35087104,
1.24021144,
-14.48977162
],
[
-22.8989204,
0.76341163,
-14.70161362
],
[
26.41873223,
58.37280732,
4.40607905
],
[
-15.39354366,
-32.15835396,
17.75104808
],
[
17.65211999,
25.6253693,
-34.236915
],
[
31.88927526,
... | [] | null | null | null | null | null | null | 104.984816 | 48.516943 | null | CO_3046866345900472945533822 | 3046866345900472945533822911830736327055342329183252522033725115624656882522168961294946825570022198722312726186369761424600787445389244270876717449693050 | 2395309141499446662394990180058290165099979513679248484322700916010214189962422636786654679920721195491749353086549755465910938546851622047858267142159911 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.72424898,
3.390602,
3.21741398
],
[
3.71578798,
2.31053297,
6.01458401
],
[
4.31666801,
2.06422102,
1.177689
],
[
0.841706,
3.285385,
8.17864797
],
[
1.736312,
0.44345202,
1.313654
],
[
3.172246,
5.14796901,
8.01985601
... | [
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_2009"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1627815748769548171303810 | 1627815748769548171303810268869914491254891075958732693012126944172544433578327945870577515917199175942943952406704095710715894810815842604697624332755247 | 2025-04-16T17:32:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.126353 | [
[
24.4189642,
-19.32336142,
1.26836488
],
[
3.3169534,
21.6032908,
15.24951026
],
[
-25.49329966,
-24.23882265,
-3.76574698
],
[
-1.26955429,
-0.88184537,
7.23296056
],
[
4.75639245,
-7.90179575,
6.84549682
],
[
-10.73402946,
14... | [] | null | null | null | null | null | null | 53.677811 | 22.973662 | null | CO_7499319067001480511227703 | 7499319067001480511227703207509447727029654617964999032753081545277394173343284253435862490777560070835590201399629171279274667430477652159798167019164288 | 8097158706044272269959910330509403004303018922574500792088911866140771055415993513986229986321076977613440998445747303845586470158259918551103366985470161 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.39928199,
6.98113102,
2.317741
],
[
4.49448802,
2.27803498,
2.29716098
],
[
1.49678701,
7.01923099,
2.371984
],
[
1.48933302,
2.36181898,
2.27517901
],
[
2.965988,
4.63270901,
4.64392101
],
[
2.97195802,
9.27545699,
4.62... | [
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_152"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1628609398825065305773662 | 1628609398825065305773662752563149049290709139787934115137750424185828824151151851668687896758170516868801203083802694258169338493599027066665633143900782 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.149369 | [
[
37.12373394,
10.66913139,
4.31618325
],
[
-15.15029509,
-22.47521544,
32.99668234
],
[
-24.11039797,
-3.84934607,
22.12086524
],
[
-19.72844916,
21.11942446,
-0.44982897
],
[
-48.03774386,
-16.14140235,
7.25960268
],
[
6.15602941,... | [] | null | null | null | null | null | null | 67.598297 | 39.231188 | null | CO_7007476614699169393748178 | 7007476614699169393748178207154997941954905785521172709098753156667400966554964938782405968185291846070674195893863154983455103040302581225071691911641840 | 1385902753851122219676312930425662993768648662305300190676877246729618319619893346286892589155837639732892517935436621905079081687282570520294041636044203 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.69749099,
6.76455402,
1.18788598
],
[
3.89959002,
2.96426902,
1.20540698
],
[
0.01667898,
6.58987398,
1.19127102
],
[
0.066342,
2.71229101,
1.18214599
],
[
5.72557222,
2.72226521,
3.66180682
],
[
5.6407732,
-1.09777175,
... | [
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_6000"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1628846526312508302096180 | 1628846526312508302096180652972103837389147812603250009793036365699269698493398478631591017871852865981894611407711194499658468220844403895946076653864207 | 2025-04-16T17:15:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,945.266009 | [
[
7.08027965,
-56.04717125,
24.90412471
],
[
-7.08027965,
56.04717125,
-24.90412471
],
[
-19.73389933,
-14.25302277,
3.58340865
],
[
19.73389933,
14.25302277,
-3.58340865
],
[
7.08027965,
-56.04717125,
-24.90412471
],
[
-7.08027965,... | [] | null | null | null | null | null | null | 67.623971 | 45.706774 | null | CO_7415009637528509537262293 | 7415009637528509537262293965335477595097129307117949464475882309852812650000483560465115328221261526181638928849723393470476820991270005895086596572759264 | 12493797968033771693753556949119809435161737951587284024743682651629534464344266455707536597315455884819996591077227725709623700558060080438155390956229212 | [
[
5.76371817,
0,
0
],
[
1.51002071,
5.94558264,
0
],
[
0,
0,
10.39859994
]
] | [
[
2.98390756,
3.52334694,
3.85780661
],
[
4.28983149,
2.42223609,
6.54079392
],
[
5.5860191,
2.42223815,
1.34145214
],
[
1.68771998,
3.52334512,
9.0571485
],
[
2.22889733,
0.55055567,
1.34149383
],
[
5.04484175,
5.3950276,
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_3421"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1630803023803253349677128 | 1630803023803253349677128333451625440612840610738103159492557146760219113946793680581891845248863087891068509752315464753935416097177405697144275071900278 | 2025-04-16T17:50:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,910.106957 | [
[
-1.21426211,
-0.78514209,
2313.30622811
],
[
1.21426211,
0.78514209,
-2313.30622811
],
[
1.1965475,
0.80227629,
-2230.31101719
],
[
-1.1965475,
-0.80227629,
2230.31101719
],
[
-0.03207107,
0.00265148,
-18.41677001
],
[
0.03207107,... | [] | null | null | null | null | null | null | 2,313.30668 | 1,520.67832 | null | CO_4962381067481461603566027 | 4962381067481461603566027356663426926027627253326810207939019678580678345683018620348600065933702998713361179999561346374051608234205133607839583483626668 | 11399539468656407791463224539716747857725425844787513641744314902934165428741041802009036160152571418479848677612499404283812671620601292920982955688309650 | [
[
6.10405288,
0,
0
],
[
-0.00000755,
2.03468429,
0
],
[
-3.05206529,
-1.01747454,
6.92455952
]
] | [
[
-0.00026124,
1.52606174,
1.73113946
],
[
3.05224111,
-0.50885205,
5.19341904
],
[
0.00006445,
0.50864902,
1.12795398
],
[
3.05191526,
0.50856062,
5.79660458
],
[
-0.000028,
-0.50873447,
4.59023357
],
[
3.05200759,
1.52594405,
... | [
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_6921"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1633316716070594127955705 | 1633316716070594127955705127444668198974188643770657451016633806726432292231923390732266859140340366335627725245894590298923608477058203244352299952764934 | 2025-04-16T17:20:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.831518 | [
[
0.02280804,
-0.02280804,
0
],
[
-0.02280804,
0.02280804,
0
],
[
-0.00851444,
-0.00616365,
-34.51553674
],
[
0.00851444,
0.00616365,
34.51553674
],
[
-0.00616365,
-0.00851444,
-34.51553674
],
[
0.00616365,
0.00851444,
34.51... | [] | null | null | null | null | null | null | 34.515538 | 23.021111 | null | CO_1310786065795100784404568 | 13107860657951007844045683681515973254923657905375101697649188870346530523708302534751751408482852903294062555214061853929958939582819811440759402856989407 | 11426228595670618148989071108870709527074778885867776768876352514772638840976308697976230016876081137221734703118631591668158624994003813182051224979195012 | [
[
3.82233407,
0,
0
],
[
1.29805623,
3.59517563,
0
],
[
-2.56023002,
-1.7976123,
4.95693209
]
] | [
[
0.97343197,
2.69651962,
1.23923308
],
[
1.58672765,
-0.89895676,
3.71769912
],
[
0.32455387,
0.89878896,
0.80744378
],
[
2.23560556,
0.89877378,
4.14948852
],
[
-0.32452288,
-0.89876724,
3.28590983
],
[
2.88468225,
2.69632993,... | [
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_6608"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1632878488584935911331547 | 1632878488584935911331547145221074643918925862093839468987002014410972209577624715426501472129098491847009504466310385486491922666540399418816679147568137 | 2025-04-16T17:06:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,886.948945 | [
[
-1.60806475,
-1.02466161,
2974.37805185
],
[
1.60806475,
1.02466161,
-2974.37805185
],
[
1.54902965,
1.02364717,
-2873.16949644
],
[
-1.54902965,
-1.02364717,
2873.16949644
],
[
-0.02735561,
0.00466648,
-14.00817227
],
[
0.0273556... | [] | null | null | null | null | null | null | 2,974.378663 | 1,953.85232 | null | CO_4437674289828647687870146 | 443767428982864768787014659690100587080743785981375192314183040330428461550263845200057856591467047027284675968564858822397318191982178426253022202384260 | 3410138899942556869406646735809395321462797812963971332505927444409520653114965694464071530813326149293867500756650117082272227944749772677112555493641867 | [
[
5.79029315,
0,
0
],
[
-0.00000716,
1.93009772,
0
],
[
-2.89518343,
-0.96517445,
6.56862422
]
] | [
[
-0.00024781,
1.44761932,
1.64215565
],
[
2.89535021,
-0.4826961,
4.9264676
],
[
0.00006113,
0.48250351,
1.06997504
],
[
2.89504111,
0.48241965,
5.49864827
],
[
-0.00002656,
-0.48258457,
4.35428698
],
[
2.8951287,
1.44750767,
... | [
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_6891"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1626298714476964750432876 | 1626298714476964750432876640466047842543031057454647048839161991349488642015298254853864650367685956247768581118535563131341753486196756506303840493027160 | 2025-04-16T18:08:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.725953 | [
[
25.31887413,
17.15514974,
36.63832145
],
[
-34.55029466,
-29.19600955,
17.43292493
],
[
-30.71424135,
-4.87977268,
-6.51671824
],
[
13.53566097,
-0.42276725,
-6.70768312
],
[
-27.66449179,
-0.56055999,
9.77506321
],
[
-22.0582483,... | [] | null | null | null | null | null | null | 48.477177 | 25.763681 | null | CO_1204941815502051149211532 | 12049418155020511492115324513084286762404508733557690962937858464634005934692841008663738674706664795799343495264649750332059901568730063563085895643518472 | 5510925170437817225727804004465482031961669744996979363303266688529869406069944530223520792093732446608970314927150499513168219205157957208657223476227482 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.767924,
6.67536003,
1.09054202
],
[
3.868089,
2.91111999,
1.15088802
],
[
0.00689402,
6.68579201,
1.24746298
],
[
-0.00362402,
2.86635102,
1.27752897
],
[
5.72716922,
2.79235823,
3.6924038
],
[
5.70439825,
-0.9998448,
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_4887"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1637152988035679186098221 | 1637152988035679186098221092720875265933644322978563708253909760293543166138632927038089195927732626537240972088200204264760379418452830939113307413883722 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,969.719174 | [
[
-0.33291335,
-0.41006906,
599.95032602
],
[
0.33291335,
0.41006906,
-599.95032602
],
[
0.2754595,
0.34926385,
-405.65999197
],
[
-0.2754595,
-0.34926385,
405.65999197
],
[
-0.05350085,
-0.00137826,
-53.07801937
],
[
0.05350085,
... | [] | null | null | null | null | null | null | 599.950559 | 352.89628 | null | CO_5815919935948447637556100 | 5815919935948447637556100781985807636862492899335581265783370871486776358649175751437891637576822903498025441056221670434053160767250880638571321015511860 | 476294218029787664864189823548380144126906238286703432983286270179364307331827755622269447299298942455539765013263175761470879107916999073619475141754282 | [
[
5.14185616,
0,
0
],
[
-0.00000728,
2.76869212,
0
],
[
-2.57095663,
-1.38440836,
5.54704333
]
] | [
[
-0.00022008,
2.07661449,
1.38676061
],
[
2.57111194,
-0.69233057,
4.16028228
],
[
0.00005458,
0.69216219,
0.90356797
],
[
2.57083717,
0.69212163,
4.64347503
],
[
-0.000021,
-0.69218096,
3.67708963
],
[
2.57091264,
2.07646477,
... | [
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_6861"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1616411303087111351733556 | 1616411303087111351733556054512828477843378781337539860901197416759960505039787306905073443054669001120436652697761851157828938297514930610596260232615094 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,921.598877 | [
[
-3.97486729,
-56.67552569,
19.79149304
],
[
3.97486729,
56.67552569,
-19.79149304
],
[
-3.77751481,
-18.96557632,
-1.17461404
],
[
3.77751481,
18.96557632,
1.17461404
],
[
-3.97486729,
-56.67552569,
-19.79149304
],
[
3.97486729,
... | [] | null | null | null | null | null | null | 77.769592 | 54.941623 | null | CO_7804391018239766855825343 | 7804391018239766855825343562419837861772678430646598652614674801546372773975190635087666652689852022548579761869227380627060541456483785746734903251536410 | 2524912291970713738426783758658203678341975517257069469873401441987981797357626774344179361603799640604983860325199182366457439501584207430108959051166943 | [
[
6.30656015,
0,
0
],
[
1.96934799,
6.41667987,
0
],
[
0,
0,
11.41940485
]
] | [
[
3.45285849,
3.80251858,
4.23651775
],
[
4.82304954,
2.61416144,
7.18288716
],
[
6.24131557,
2.61416364,
1.47313908
],
[
2.03459256,
3.80251662,
9.94626597
],
[
2.46818464,
0.59417875,
1.47318486
],
[
5.80772342,
5.82250145,
... | [
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_3589"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1616158799974040517368731 | 1616158799974040517368731531590862068092557051982017021964880663183650943634527857575395526107715871081694038456033351059295297311171764019020404240866586 | 2025-04-16T15:44:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.339296 | [
[
26.29323903,
-9.99351676,
80.72956806
],
[
12.54861176,
29.01448974,
-89.31899118
],
[
-15.65847371,
-3.47033391,
-16.37366649
],
[
-19.8686765,
31.21682286,
12.31603277
],
[
10.16708867,
34.72381051,
-61.42576837
],
[
30.10415446... | [] | null | null | null | null | null | null | 127.006259 | 52.089139 | null | CO_9153961666435545583710645 | 9153961666435545583710645466668215666981770860333019386530316059844099055051712575636221393951968330804042060454536962831456958143023024534331374297199037 | 12235420559240527194108065123655914266641630248951467539746622224843124026171554870741440131134742121086624005082770470581058552681798271565799455801277702 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85421999,
3.17335902,
3.39828602
],
[
3.274503,
2.26757601,
5.97167001
],
[
4.45014201,
1.99292698,
1.47307399
],
[
0.950719,
3.30599799,
7.719933
],
[
1.96081899,
0.19236699,
1.43277402
],
[
3.201864,
5.34114701,
7.9272... | [
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_2751"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1622825456117345499388877 | 1622825456117345499388877905328655478754516819497242465867020052386853111716314916510724479553502814851089533404111912886945598643123882648225876979203644 | 2025-04-16T17:21:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.396224 | [
[
32.02866314,
-21.22045163,
-11.47571034
],
[
-1.62277794,
11.01813646,
-22.7223049
],
[
68.11166469,
25.27586054,
39.51004242
],
[
-27.3329499,
6.86240679,
-12.68327709
],
[
-18.19755399,
-15.33394175,
22.66316503
],
[
4.26903517,... | [] | null | null | null | null | null | null | 82.69892 | 45.856351 | null | CO_9691454735109384638741813 | 9691454735109384638741813546679075879755066631617658004216064237775155559713709366671383462229040867277899821031870050871551130477945723856427626118919813 | 5034929722369235537747774142010843307706686486994456312161447827207564259116892682034998272762745394158278217374282513972968467638633282016793326211484152 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.34129901,
3.20675899,
3.57102202
],
[
4.42435801,
3.08511803,
5.74193702
],
[
3.72778803,
2.10614699,
1.62419802
],
[
1.53742999,
2.63892498,
8.47815198
],
[
1.385378,
0.422629,
1.212126
],
[
3.39288799,
5.47203498,
8.29... | [
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_2459"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1621875028568230808481074 | 1621875028568230808481074500669900220008068979156177302950747070025166881421932081275218961707276693313735680877691057035021695489287138347102887821552465 | 2025-04-16T18:57:04 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.487454 | [
[
5.79617298,
41.55229912,
7.37725982
],
[
17.72146059,
5.36880918,
-27.81110701
],
[
28.72938245,
31.92560001,
-58.70236959
],
[
-0.179218,
5.35404701,
33.24765459
],
[
-18.56664542,
-23.06716812,
-44.65699799
],
[
34.39371653,
... | [] | null | null | null | null | null | null | 92.339611 | 45.125933 | null | CO_5318814692781893986421084 | 5318814692781893986421084286043600937238716580757757376560416619648831723141395313448859996614800444594889129179444047639187768358516235004055399942567407 | 465031215213738370540403528241025123368947196983081316436252072260835966891101029404266907123261851087371800574191754592964759945324240345058504339787530 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.862981,
3.364576,
3.26613602
],
[
3.511499,
2.25851803,
6.03421601
],
[
4.40600302,
2.19176798,
1.33061799
],
[
0.72463897,
3.255729,
8.09065802
],
[
1.86729601,
0.580825,
1.20327398
],
[
3.26235102,
5.019692,
7.96316001... | [
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_2075"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1638791800102433632834379 | 1638791800102433632834379835844973277828486004415267544325509218305955220000575407010274264952612221442532995790038285995428469770472653197458946346802835 | 2025-04-16T18:43:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.27068 | [
[
48.57782565,
11.4447027,
-9.52041089
],
[
15.43020447,
1.95313778,
-5.68057983
],
[
-41.28022581,
17.22530886,
1.29152259
],
[
-11.61896033,
-2.96000069,
-4.85577524
],
[
18.18565337,
27.2030558,
-0.9049473
],
[
-4.07918949,
-... | [] | null | null | null | null | null | null | 55.253189 | 25.903899 | null | CO_7702116641687486227054855 | 7702116641687486227054855605312810636037250204873247781057883060898189968199228870990204101015822056698209415287131053998123309605722531002904308743986491 | 2816666827509020442121636169009832295108496245476411078501489831476616027485262452680325936900613791533996573982300965837663913627529220207900721451737442 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49895602,
7.02042497,
2.26116598
],
[
4.43431199,
2.277893,
2.39144698
],
[
1.49289602,
7.04749202,
2.21155302
],
[
1.44026199,
2.299062,
2.29701101
],
[
2.93267502,
4.42192501,
0.17597303
],
[
2.959359,
0.014104,
4.5556... | [
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_848"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1639178775667039305763317 | 1639178775667039305763317053736538633128269140315561495975990945549150722091597439499158470971270613954669882125992338283428283661784045716319886709299485 | 2025-04-16T16:08:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,928.461471 | [
[
-1.03349089,
-0.84661887,
1592.49631173
],
[
1.03349089,
0.84661887,
-1592.49631173
],
[
1.04311093,
0.84757046,
-1309.28108982
],
[
-1.04311093,
-0.84757046,
1309.28108982
],
[
-0.0262013,
-0.01802265,
-1.93263835
],
[
0.0262013,... | [] | null | null | null | null | null | null | 1,592.496872 | 967.903851 | null | CO_5680562648784349350204049 | 5680562648784349350204049830057799954275247494331222954559228733730375765283534360114485117389542464649679337336799520694806008938363909216121308190442144 | 5484077064289571465476992522232963182977731243320689507141514385415149980721735268811107036117216533704616423087057308695598008564304853690146978100599943 | [
[
4.77485268,
0,
0
],
[
-0.0000066,
2.299003,
0
],
[
-2.38745309,
-1.14956573,
5.14405322
]
] | [
[
-0.00020399,
1.72432848,
1.28601303
],
[
2.38759693,
-0.57489136,
3.85803955
],
[
0.00005081,
0.57473972,
0.83792411
],
[
2.38734198,
0.5746973,
4.30612852
],
[
-0.0000195,
-0.57476586,
3.40995062
],
[
2.38741225,
1.72420288,
... | [
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_7131"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1640948055922236675849494 | 1640948055922236675849494195811932140024458659708114749937850234926800742462882535497491702889513766236838145072398904210630793361956074075242156772824529 | 2025-04-16T20:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,037.165434 | [
[
-15.89401221,
15.13929707,
-0.56920043
],
[
-1.84932607,
21.63103825,
5.42983126
],
[
22.18844281,
25.563277,
-18.95977621
],
[
3.92732737,
17.97043198,
17.75199966
],
[
-9.19610995,
-54.15251591,
15.03747233
],
[
-1.11718794,
... | [] | null | null | null | null | null | null | 96.715725 | 36.860796 | null | CO_1332412259348082252702404 | 13324122593480822527024040013841489074454995147637282988780084919112685021244310359225668001457565545960132054477388286179414378091496328396492810501785322 | 10644290199657075551358806394184859934450009583426887770242529587246602566843448591378630666490233867121673427832290758066388172204582269437430460729973782 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.92115345,
4.83708245,
6.2256126
],
[
3.75635,
6.75575602,
1.37072503
],
[
1.97013246,
0.76059646,
6.03498062
],
[
3.85070601,
2.75091402,
1.14900399
],
[
-1.84692057,
4.85790446,
6.1273066
],
[
-0.05683501,
6.70161801,
1... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7657"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1642890020158488847851007 | 16428900201584888478510074503135601831549554302315203088241360106271274152983677868362085453551538031561335548698031793387543249105782319565807394346381 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,067.740618 | [
[
-17.51147985,
53.27919178,
-37.58143381
],
[
28.0027715,
-1.38263583,
-14.25517764
],
[
37.52692532,
-5.44780493,
40.80875018
],
[
-25.0075375,
14.71188402,
50.08269421
],
[
-95.33575163,
49.55470216,
33.72430773
],
[
-34.56373436... | [] | null | null | null | null | null | null | 121.216948 | 68.987696 | null | CO_6951550006201132701332035 | 6951550006201132701332035793721608902520982367774564465265396419853134056250312179712147588576198025282500842904394909019917060929496846518570142275928798 | 2943477723385634049940245043778979442001330177481908437479909217859108000624025250237113777993380138810233195875453605792543438187878276343661106686268031 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.81784001,
3.17710702,
3.264721
],
[
3.497815,
2.65385598,
6.01631098
],
[
4.38021902,
2.17328599,
1.37825898
],
[
1.183831,
2.08362902,
7.952139
],
[
2.06147798,
0.48744501,
1.58551902
],
[
3.28496801,
5.32600498,
7.8881... | [
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_2247"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1644351561329466364685059 | 1644351561329466364685059225467459525313629493352753069855894885527528443347513433317991831348107430303651791612283224661764783699858847498949673734730231 | 2025-04-16T16:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,944.521583 | [
[
70.3984293,
-38.98323271,
19.03008227
],
[
-70.3984293,
38.98323271,
-19.03008227
],
[
-122.75086631,
0.18637514,
56.59521482
],
[
122.75086631,
-0.18637514,
-56.59521482
],
[
70.40787437,
-38.97333974,
-19.17145032
],
[
-70.40787... | [] | null | null | null | null | null | null | 135.26964 | 80.656731 | null | CO_1678674240149969511693598 | 1678674240149969511693598154877431821502975576608538768113157397414935359623050727023978028449172174307706171064445499948199116540675904189771562287964747 | 7033709895878605285604548435427658947075764305412330751632834643770119707930624256250501738650989560954674963454599784523564235235037776459973125112734481 | [
[
4.85091212,
0,
0
],
[
1.27087716,
5.00397453,
0
],
[
0,
0,
8.75176284
]
] | [
[
2.51134301,
2.96535082,
3.24684176
],
[
3.61044641,
2.03862404,
5.50492158
],
[
4.70135544,
2.03862577,
1.12900497
],
[
1.42043401,
2.96534928,
7.62275847
],
[
1.87590454,
0.46336359,
1.12904006
],
[
4.24588491,
4.54061146,
... | [
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_3419"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1644196048280150402032885 | 1644196048280150402032885896346206491492018243297131086914817778065388221912787119348135130858525929917894587813197104475162007893874348602608925710084303 | 2025-04-16T17:59:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.657098 | [
[
29.9387261,
9.19392705,
30.83111507
],
[
-1.12026637,
6.29149232,
-17.28771627
],
[
12.49888186,
19.91169689,
-7.4383589
],
[
7.89995571,
-15.55311585,
20.72690947
],
[
-34.76322076,
1.82263496,
36.99034182
],
[
11.05229247,
1... | [] | null | null | null | null | null | null | 69.120177 | 30.17538 | null | CO_1330187971257117710453659 | 13301879712571177104536595719630300288699978595696425889508728814432705600039352404580251896139285929322842183510839617799417620194443711507274419727216463 | 7312829911739231443712662581510379282995287262860096728342233263042495882326261685259418007410735111163570866494414010016923066049243529016361729796948290 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.35906902,
6.92478301,
6.87161298
],
[
4.42129,
6.91669401,
2.43559698
],
[
4.39551399,
2.31855398,
7.05875302
],
[
4.44007002,
2.516387,
2.10811299
],
[
1.44052202,
6.90732302,
6.938116
],
[
1.44538903,
7.007076,
2.25109... | [
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_7410"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1646201717555096673230621 | 1646201717555096673230621019956100246235060999214542226540277205942536980055444235600374344076788032801233570755965566584886673939644990827254209252374304 | 2025-04-16T17:21:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.919117 | [
[
68.31886116,
-21.21017389,
-25.72726397
],
[
-10.86216026,
30.10048827,
-5.02984402
],
[
-56.17454639,
29.89032548,
15.07273394
],
[
30.02048516,
-27.60529587,
-2.74847353
],
[
-6.43106904,
-4.83929194,
3.28027163
],
[
30.68808223... | [] | null | null | null | null | null | null | 76.02125 | 36.229204 | null | CO_1292625934570259546405535 | 12926259345702595464055350432774850500946543166894858957357239529169117887870248320924772597155317396726139633500632447210057569147818509333304177285873472 | 8096927814223413105245777235949596695830729320736069707097941604642943934675326003102874757217816058103743734427936358302572228544605149660254079939554683 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.71027401,
6.734923,
1.29313399
],
[
3.83571902,
2.89897898,
1.18475399
],
[
0.09657601,
6.52698698,
1.15624298
],
[
-0.00327799,
2.810498,
1.19418001
],
[
5.71928522,
2.72592722,
3.5862138
],
[
5.63475223,
-1.06290177,
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_5319"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1647748023083193600318152 | 1647748023083193600318152931560377056780061851415857105341016454860013260390790883858529119622876701267313422040648794668404104386894664981877901964091747 | 2025-04-16T17:29:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,032.991605 | [
[
-10.06709009,
-34.81085892,
36.33659072
],
[
-22.9984572,
1.9429999,
-32.48028316
],
[
-2.49466776,
25.58875067,
-50.57414463
],
[
16.40216253,
-24.50839823,
19.84962554
],
[
-21.62900229,
-2.3785146,
-20.53361475
],
[
43.05292815... | [] | null | null | null | null | null | null | 77.945422 | 43.041444 | null | CO_1086786394304808525944892 | 10867863943048085259448922694351874813063875317396352522251335638145694525768530443518555104267080131319369569011299983236348690281403973344908701621509658 | 271492323655391008486387508024140310499511264763045356333570225726446810438171093600459029280526120514163879029429161215142266570921636204793516601300174 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.44625103,
7.24364803,
6.881856
],
[
4.45552697,
6.71833102,
2.471595
],
[
4.39304098,
2.11792299,
7.220614
],
[
4.13675002,
2.73223501,
2.05115902
],
[
1.52455003,
6.904516,
7.18721201
],
[
1.41586501,
7.12692301,
2.1771... | [
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_7431"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8232104901387428460325534 | 8232104901387428460325534326974810220900035658460450283850381952003692407856878879252382675512705375146521161293780176964815453270115942177223955819345074 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.358419 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-20.64299554,
23.64248322
],
[
0,
20.64299554,
-23.64248322
],
[
0,
20.63520846,
23.62434193
],
[
0,
-20.63520846,
-23.62434193
]
] | [] | null | null | null | null | null | null | 31.386307 | 20.917943 | null | CO_6313198829457416178810383 | 6313198829457416178810383875287144694637432368843756870971388281789856773005252515656424886046070915834481904546890504915603211735233586475510100378248274 | 8716334153261557171691875242073097528649283114356770413893221093439456551639389970426781307299942609698868302863477181686916877477105322313993940070880728 | [
[
4.17282184,
0,
0
],
[
0,
2.48000186,
0
],
[
0,
-0.000099,
5.6540367
]
] | [
[
2.08641092,
1.23995128,
2.82701809
],
[
0,
0,
0
],
[
2.08641092,
0.48329649,
1.10188839
],
[
2.08641092,
1.99660607,
4.5521478
],
[
0,
0.75661563,
3.92890773
],
[
0,
1.72328692,
1.72512846
]
] | [
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_1807"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8233517317922044432222354 | 8233517317922044432222354468134519772278108362992826019963207267966507242726164133800982767174320159858771980506680494213963905739244747569237291452498687 | 2025-04-16T15:43:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,910.229698 | [
[
10.21277468,
-24.68282376,
26.74045843
],
[
-10.21277468,
24.68282376,
-26.74045843
],
[
10.20368662,
24.69610265,
-26.7554168
],
[
-10.20368662,
-24.69610265,
26.7554168
],
[
10.21277468,
-24.68282376,
-26.74045843
],
[
-10.21277... | [] | null | null | null | null | null | null | 52.699334 | 37.712663 | null | CO_1624889834338682277528471 | 1624889834338682277528471478324867852883516385378151172994894313758437095017259097426752689003946531817230247109198637469835815018442275413013169349460979 | 5819173966742042371359515789541261976476889448451681198246364589339078625571761347149171639677599463971984524979633202057022686623574427211459356463701450 | [
[
7.1735927,
0,
0
],
[
0.00003336,
6.24671366,
0
],
[
0,
0,
11.78985664
]
] | [
[
2.60010208,
3.7017966,
4.37395288
],
[
4.57352405,
2.54491679,
7.41590424
],
[
6.18677414,
2.54491881,
1.52092857
],
[
0.98685199,
3.70179478,
10.26892867
],
[
2.60008567,
0.57843991,
1.52097585
],
[
4.57354046,
5.66827369,
... | [
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_4487"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8237969204174150073024523 | 8237969204174150073024523584603170307587322646343489695344560987769346379007261429921519944600445644361079170900498420185328271241723991137962172540802744 | 2025-04-16T16:23:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.617734 | [
[
-10.62601304,
11.18255718,
2.41085152
],
[
9.84760114,
-49.16272569,
4.36491966
],
[
3.81456039,
37.63856574,
12.6174835
],
[
-18.40405059,
-51.31183769,
16.09498163
],
[
2.8272943,
8.69330476,
8.72997237
],
[
-14.59250576,
10... | [] | null | null | null | null | null | null | 56.838914 | 30.655907 | null | CO_1836336273439449182856546 | 1836336273439449182856546181039535050017041279292413488826890524597682617775206950950014429413048784718449950717103518996594375499480615509680600784508587 | 3095729907159902106045085042995976546738420869177087538634507546562217465119313650911512398565518266308326422366745023816527015912172872057743195455074434 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.52096599,
7.04816598,
2.22812801
],
[
4.45119201,
2.41137802,
2.37086902
],
[
1.37811202,
6.922288,
2.221059
],
[
1.47905698,
2.39640198,
2.29420701
],
[
3.01395998,
4.46613698,
0.09880898
],
[
2.98932599,
9.28872198,
4.... | [
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_948"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8236939421320820149580743 | 8236939421320820149580743906033290166763459471678936825028197271498487718809147053977772090638067898889201599523055931188327465852471080545727561843546671 | 2025-04-16T16:33:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,952.486175 | [
[
27.87548725,
3.4163223,
-4.16517448
],
[
-27.87548725,
-3.4163223,
4.16517448
],
[
-37.98934092,
-21.39661923,
35.75693078
],
[
37.98934092,
21.39661923,
-35.75693078
],
[
27.8774881,
3.33996443,
3.87926254
],
[
-27.8774881,
-... | [] | null | null | null | null | null | null | 56.584407 | 42.240616 | null | CO_9427404930449265487550148 | 9427404930449265487550148809541927887940201862771782107043805618837193573120818356022341967735165224399140868171410129517739963677407140638927530076235407 | 6350028186585708437998710010911841946798859862307413174656841272283538468563807497812279574968106175510643261991173136781429424199220873126698118285373316 | [
[
4.8453751,
0,
0
],
[
0.51443488,
5.13122126,
0
],
[
0,
0,
8.68304159
]
] | [
[
2.06106911,
3.040757,
3.22134658
],
[
3.29874102,
2.09046431,
5.46169531
],
[
4.38840458,
2.09046605,
1.12013968
],
[
0.97140555,
3.0407555,
7.56290235
],
[
1.80385177,
0.47514641,
1.12017452
],
[
3.55595836,
4.65607509,
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_3141"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8235005000662724490123671 | 8235005000662724490123671562063384219129036685714312888246433434701973164594845684489219607435154388456317207852011705659228268736367047595020361728033357 | 2025-04-16T16:31:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.435329 | [
[
-0.89301157,
0.11263391,
0.22380549
],
[
-0.89683857,
0.11018516,
0.2263454
],
[
-0.76699373,
0.72260189,
0.13777887
],
[
-0.76829498,
0.72557555,
0.14730067
],
[
1.17296285,
-1.41417519,
1.67430597
],
[
1.1734317,
-1.41076097... | [] | null | null | null | null | null | null | 3.075936 | 1.313824 | null | CO_8302612898252962899867930 | 8302612898252962899867930615211896648345086684182174001790980488693928321104765135561751670914163541551403591018368319503203901678841936916494296844393551 | 7556710136954090175169289986182100464466854111283792168112909880176156060782568353358325933148144374742495027441044326517367550551451598496054459763665390 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.88514985,
4.81944702,
6.13206823
],
[
3.78673551,
6.72106499,
1.2783989
],
[
1.93107148,
0.88292618,
6.06509245
],
[
3.83262885,
2.78451798,
1.21140484
],
[
-1.88696227,
4.74179051,
6.07845381
],
[
0.01461173,
6.64336995,
... | [
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_7747"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8239553320307906056790369 | 8239553320307906056790369812145203705750287347200533169033461436867723707532502496881802850440498468522329093234590418030687523469463799001854759261815367 | 2025-04-16T18:52:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.143183 | [
[
14.32073313,
4.27354056,
5.20060336
],
[
27.03510196,
6.88677513,
-6.55150391
],
[
-23.15832327,
1.37621313,
0.40743826
],
[
-22.00472622,
12.60787053,
2.07914146
],
[
-10.31944766,
-1.56814347,
1.36641839
],
[
-2.52562643,
-2... | [] | null | null | null | null | null | null | 67.434905 | 23.110978 | null | CO_1298918344642836460501591 | 12989183446428364605015918184287469965129590308386968122969202932234771388583735264284211416640427533069827449014932590837172858649063809046089495198928447 | 7089771441366420551747104204014906130157477350512697199879911387768709916192848246759430826405252703243068531533722613209080491170071952940708455353416 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.41655101,
7.01564597,
2.22867798
],
[
4.46445398,
2.33314001,
2.30847601
],
[
1.40740802,
6.981058,
2.30723202
],
[
1.50160098,
2.29181301,
2.36259602
],
[
2.99265399,
4.53096701,
0.11115903
],
[
2.959232,
0.09750001,
0.... | [
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_751"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8246452781000944828110569 | 8246452781000944828110569301157207949784754276732417456715373086022878462243239091801760275636442470791494276458922732453781664842715354923722367241703748 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.642009 | [
[
-10.4014587,
-27.78925736,
107.03975217
],
[
-15.85641396,
29.14241782,
-69.35889367
],
[
30.84398823,
-16.11643236,
-49.72819734
],
[
17.09857047,
33.05961439,
76.85386668
],
[
2.03444213,
72.7677576,
-4.38376082
],
[
44.91134962... | [] | null | null | null | null | null | null | 120.220867 | 65.76112 | null | CO_6994973192043135225016219 | 699497319204313522501621940452152457805292293559956869906756811718562967531681759195247294842545029904463111377518563263106178692830554741620281831177609 | 8407987524712318442675867992906264446679642024601869326148558253872293630009119456161798874044873846461276783455108464123684279956244995245184837637530459 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.93076299,
3.24190801,
3.36128701
],
[
3.447494,
2.21249098,
5.82082
],
[
4.197414,
2.22708098,
1.58634602
],
[
0.757533,
3.44404599,
7.70174
],
[
1.88250499,
5.45320199,
1.41911299
],
[
3.20806702,
5.10723199,
7.96011899... | [
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_2836"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8227115114312110861812554 | 8227115114312110861812554881037052771626123480935693630389172711112614306321972979262520899874387709742723714411767108597772214730969361988767934808362890 | 2025-04-16T18:27:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.70797 | [
[
-6.35953167,
21.7605473,
-7.19077257
],
[
24.39113267,
1.31370803,
15.67065435
],
[
-0.61142325,
-4.03647006,
33.7077964
],
[
-27.06049862,
-10.4228327,
19.09612784
],
[
-11.11368516,
-3.94965241,
-12.17911433
],
[
-76.28141993,
... | [] | null | null | null | null | null | null | 83.370175 | 34.883606 | null | CO_1300793098461613892625095 | 13007930984616138926250957901166083826769409235761397357634019549505282021283365923110930379781473110126620749474781671442537490000793764730552897642698539 | 340322201219274840793274754808033170695676880729677337305499966102785634508167408378091184023525954331593838586828848441518266931466362487327091886034154 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.94266997,
6.584641,
1.25081399
],
[
3.62518701,
2.77226298,
1.14266699
],
[
-0.00891701,
6.73270098,
0.98864799
],
[
-0.12564499,
2.8918,
1.05773901
],
[
5.5974212,
2.9340022,
3.52393382
],
[
-1.1852538,
-0.78752375,
3.8... | [
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_5785"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8225405629375253477320380 | 8225405629375253477320380424297193432597765832070511643593108330747631704636207922956899909005057799046049365022843491324023052691799967954314383314860097 | 2025-04-16T20:09:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.348689 | [
[
-31.96919428,
41.72125353,
-7.27611401
],
[
-0.92650307,
-42.75969798,
-38.84403368
],
[
30.98129144,
14.83805587,
50.37903791
],
[
-2.02671111,
-19.98784496,
2.61499052
],
[
33.85476129,
-11.32470865,
3.67504653
],
[
14.78663995,... | [] | null | null | null | null | null | null | 75.567841 | 38.003498 | null | CO_5549718375292456366784494 | 5549718375292456366784494201395347694089760480175552632738081582853329285500941941586886440293549636250973806291343706227546547866688383191466855120986983 | 8840122322200201960758618088361548020908806788337810498106212801668527375272370824378182350898078189091280036260689829533139426146273352228727055806809783 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87750899,
6.53090601,
1.23170598
],
[
3.797697,
2.79053002,
1.23975699
],
[
-0.008069,
6.70069502,
1.137112
],
[
-0.01618102,
2.95125301,
1.21207298
],
[
5.64066721,
2.8849172,
3.61272981
],
[
5.70120223,
-0.90306976,
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_5437"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8226223875622476296437684 | 8226223875622476296437684832213435361230799238191399874694117587635979172314948600710346216557291792613928207428421068294251028479661242869790343803304608 | 2025-04-16T16:03:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.690205 | [
[
2.4148184,
-33.54443911,
19.88914083
],
[
-2.4148184,
33.54443911,
-19.88914083
],
[
-2.90415585,
4.04034605,
-8.80633025
],
[
2.90415585,
-4.04034605,
8.80633025
],
[
2.4148184,
-33.54443911,
-19.88914083
],
[
-2.4148184,
33.... | [] | null | null | null | null | null | null | 53.924331 | 30.476927 | null | CO_2349915524211635791042630 | 2349915524211635791042630282054099180732478887225649062130006694968040102112553783782719473744232118446193513195751633142382874344210336785034252279504408 | 11634706667788112456339481320285085186077583066621200679571948922932130882516406329334877177164635640635418179080248307460453550197425939558885961944052685 | [
[
5.77817458,
0,
0
],
[
0.61347047,
6.11904995,
0
],
[
0,
0,
10.35464318
]
] | [
[
2.45785247,
3.62614337,
3.84149886
],
[
3.93379276,
2.49290663,
6.51314467
],
[
5.23323113,
2.49290871,
1.33578155
],
[
1.15841411,
3.62614159,
9.01886216
],
[
2.15111735,
0.56661845,
1.33582309
],
[
4.24052789,
5.55243179,
... | [
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_3148"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8226101819151410074434100 | 8226101819151410074434100775632672320647139287774400294599258521427589653217839341622018923046987487296287814809918265565192850695055674674136254395691396 | 2025-04-16T18:16:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.542485 | [
[
34.8503391,
17.40954328,
11.84047816
],
[
-2.46809557,
6.67825645,
3.69500009
],
[
-2.07229916,
4.94682562,
-54.05896099
],
[
4.4640159,
-16.7051107,
34.66229183
],
[
5.63176641,
6.8475257,
-56.38359677
],
[
31.05892254,
21.21... | [] | null | null | null | null | null | null | 69.771071 | 40.3323 | null | CO_1258350655276441093140737 | 12583506552764410931407371553053386478870606753442089238225225562919563708961834537508957164574079670246556902939051489086361227479843807439790717748215703 | 9277173721537882353574199041176673378233519561743017987725632086185581588593935597003787221129940251625599093540514467306976011106560646737553976581919943 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85695002,
3.38321601,
3.245197
],
[
3.510049,
2.18716498,
5.83876101
],
[
4.52571202,
2.26097902,
1.22382098
],
[
0.70428698,
3.33531102,
8.056791
],
[
1.88003802,
0.57705499,
1.36430701
],
[
3.11150402,
4.93298302,
8.09... | [
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_2125"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8226054209224442307327673 | 8226054209224442307327673698997254993205258387220675020611332108080464559630542016305950139867042364448861402971536497198537866735551007821531312593684646 | 2025-04-16T17:55:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.9603 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-135.11665673,
61.31193089,
71.95565175
],
[
135.11665673,
-61.31193089,
-71.95565175
],
[
135.14690899,
-61.38115965,
72.03577377
],
[
-135.14690899,
61.38115965,
-72.03577377
]
] | [] | null | null | null | null | null | null | 164.989353 | 109.964401 | null | CO_1123814660425636759981936 | 11238146604256367599819365719849569733735952691757198598130288019414068794079970634082521733670612708074050147527474649127573740135219191206708490350856448 | 4563202185411992429173298605186148511666908174451585977826166619474723523002604088229124308137288912761561324303715145660887348258457469886907957460605705 | [
[
2.8200034,
0,
0
],
[
1.2963877,
4.22406451,
0
],
[
-0.00000863,
-0.00005791,
4.47021729
]
] | [
[
2.05819129,
2.11200334,
2.23510865
],
[
0,
0,
0
],
[
1.6626469,
0.82319676,
0.87117949
],
[
2.45373573,
3.40080992,
3.59903775
],
[
0.39554085,
1.28878314,
3.10628913
],
[
0.90083839,
2.93522333,
1.36392816
]
] | [
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_1374"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8224552127095664185177994 | 8224552127095664185177994639623264762194168944075298434517782833552157355396622988969409320900336380700421137107681770965249728428469183056321045610729200 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.890961 | [
[
-5.72024206,
89.26861066,
54.43382423
],
[
18.47837958,
-32.10355867,
-34.99051067
],
[
9.25268922,
8.18146022,
-25.5299885
],
[
12.16142067,
24.83535773,
50.6022978
],
[
-1.32256534,
84.3523241,
6.72192066
],
[
9.62642618,
-3... | [] | null | null | null | null | null | null | 122.125413 | 59.27265 | null | CO_3754668892850344419889903 | 3754668892850344419889903497355953223073461116397593901762598076770816575093592305068312857321716153537069378744182916487812609537899027146425813103856502 | 1108957413550827809760226571829115198470529155980107938584493283715550257291770462997159062915940352950652932874411087665756111291196938283568092744683303 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.89845801,
6.46208,
1.27922102
],
[
3.77805299,
2.72012098,
0.95153002
],
[
-0.239936,
6.49574197,
1.09066199
],
[
-0.12642902,
3.02369198,
1.19311197
],
[
5.67330924,
2.71401322,
3.4155318
],
[
-1.2023358,
-0.46199476,
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_5732"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8223233746317193609437042 | 8223233746317193609437042208136730806091911533843467425888042688929994288761347432170605877698528887438028862420603793000164164063020293553401955097267125 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,937.922885 | [
[
52.11745826,
-102.79647067,
23.33721229
],
[
-52.11745826,
102.79647067,
-23.33721229
],
[
-116.72409397,
-7.6201794,
30.51755364
],
[
116.72409397,
7.6201794,
-30.51755364
],
[
52.11745826,
-102.79647067,
-23.33721229
],
[
-52.11... | [] | null | null | null | null | null | null | 120.887974 | 78.072633 | null | CO_1820110820068695381351702 | 1820110820068695381351702393211459940754038937032696924664599483069520282717548970120177892575176436033108872864990213748226989079551379670631398333208832 | 3765155914954802597162161840838519760609274298783412879637653760838993014670120455393105589274403342268199259110146264096374779952804042777950822933657767 | [
[
5.65515278,
0,
0
],
[
2.83239713,
5.31068711,
0
],
[
0,
0,
10.47388442
]
] | [
[
3.72819683,
3.14710827,
3.88573644
],
[
4.75935323,
2.16357898,
6.5881481
],
[
6.03112637,
2.16358087,
1.35116399
],
[
2.45642386,
3.14710662,
9.12272061
],
[
2.31199848,
0.49176489,
1.351206
],
[
6.17555169,
4.81892256,
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_3328"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8219345030576220406395178 | 8219345030576220406395178020283581624961814141789983877665940114995976662745165545756491755032697902811065872507220845568636546866122077369285566754481215 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.361643 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-4.29982594,
-4.29982594
],
[
0,
4.29982594,
4.29982594
],
[
0,
4.31034831,
-4.31034831
],
[
0,
-4.31034831,
4.31034831
]
] | [] | null | null | null | null | null | null | 6.095753 | 4.058875 | null | CO_8696220419059390589739144 | 8696220419059390589739144627599256790632893917400479453723247477947065556470798218664677283523919391939358778160461221557535896167765693568196759897033837 | 5105360049960524818088401433736142622489420517691279617496769495952372908752353266736813477833958152191350348530004295640529145759280885154390506963800543 | [
[
3.01131486,
0,
0
],
[
0,
4.71827893,
0
],
[
0,
-0.00006123,
4.71827893
]
] | [
[
1.50565738,
2.3591088,
2.35913941
],
[
0,
0,
0
],
[
1.50565738,
0.91951112,
0.91952306
],
[
1.50565738,
3.79870647,
3.79875577
],
[
0,
1.43957285,
3.27866343
],
[
0,
3.27864475,
1.4396154
]
] | [
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_1952"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8247123248439743248902339 | 8247123248439743248902339257640111185706839974676142607242592423699597983262870095978674243447224799499685511348217563045626211290734980166077044296595805 | 2025-04-16T16:50:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.458899 | [
[
54.41566879,
9.93790294,
-4.98661357
],
[
19.30806045,
30.21072241,
35.27824876
],
[
-45.41579892,
14.9779126,
4.9442019
],
[
-33.93087426,
-7.85998572,
20.00341885
],
[
-48.90601646,
-26.72095277,
-19.82874842
],
[
-12.02324316,
... | [] | null | null | null | null | null | null | 75.359273 | 44.172678 | null | CO_1283903527874364935513242 | 12839035278743649355132422041209222109455465674889485130418952183664871035434605083824698950489229721253428147500893445023748977491146831184399435614428506 | 13270765093371128900135217493224742752877633148197752518573002589302895307884870204353753854762101901384121858129133844266982012143951882544943104417230692 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.32583002,
6.96506002,
2.43038998
],
[
4.33451901,
2.27886701,
2.06605499
],
[
1.60910101,
7.144003,
2.59878101
],
[
1.56894398,
2.54081498,
2.15828699
],
[
3.02915801,
4.693638,
4.610584
],
[
3.02264299,
0.21241,
4.64173... | [
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_436"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8247653486834721277847478 | 8247653486834721277847478991578347131010279055041383745404003978882417986325748193672582877017445967516532459341564383998285801540234525274641995034331005 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.88449 | [
[
0.61709029,
-13.31806104,
11.35761238
],
[
-0.61709029,
13.31806104,
-11.35761238
],
[
0.66436463,
13.32153131,
-11.36043883
],
[
-0.66436463,
-13.32153131,
11.36043883
],
[
0.61709029,
-13.31806104,
-11.35761238
],
[
-0.61709029,... | [] | null | null | null | null | null | null | 31.134043 | 19.839428 | null | CO_3228795645698519705634496 | 3228795645698519705634496278113152544460240425325904541086939964018296972861639085015539271643327434697972185255900045913843278033120465780166061853136884 | 6622780921107978964318852164071861560997007408832537211244504733400784892367132386712789732774826492090757460377254725455255531091315893456901463968290499 | [
[
5.53805518,
0,
0
],
[
0.00003035,
5.89416544,
0
],
[
0,
0,
9.91190103
]
] | [
[
2.00729663,
3.49287699,
3.67724466
],
[
3.53078891,
2.40128851,
6.23465665
],
[
4.77622726,
2.40129054,
1.27866639
],
[
0.76185827,
3.49287519,
8.63323503
],
[
2.00728156,
0.54579438,
1.27870614
],
[
3.53080397,
5.34837129,
... | [
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_4596"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8249986495552254873758918 | 824998649555225487375891855648100211700582880542135773256152593072085307174274051797187828333129168080505738593676578448517917821811790555333593021414923 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.888578 | [
[
6.08873157,
36.71784183,
13.88751345
],
[
17.16761011,
-24.87876996,
40.93065419
],
[
3.6421847,
-11.29694705,
9.28019177
],
[
-5.79605407,
0.72922052,
-52.18471392
],
[
-38.58053767,
-60.58946179,
-52.23664766
],
[
-6.97440423,
... | [] | null | null | null | null | null | null | 88.815585 | 44.522689 | null | CO_7782699380123578239584004 | 7782699380123578239584004820004318882597907402355618466832124235698995213584082994522226392580716736211993097525334343437194805771077816275349800783790559 | 1759396690726135042443569365780056891412271186797527087159951015544391584855406192417816692083276413993510483664722949323313092244254362048202851968273810 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.813815,
6.55742197,
1.21179701
],
[
3.71833502,
2.80153501,
1.291628
],
[
0.01618499,
6.75751802,
1.16224501
],
[
-0.01085898,
2.91836401,
1.20731297
],
[
5.62167022,
2.9412632,
3.6778828
],
[
5.77218321,
-0.96399775,
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_5996"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8248877822684675759248478 | 8248877822684675759248478009445095456742900428636474283707542844548611197634244416412882286598000102060884515349974208836449003815009267021186627691979267 | 2025-04-16T15:43:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.849935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-15.52281489,
-15.52281489
],
[
0,
15.52281489,
15.52281489
],
[
0,
15.50915804,
-15.50915804
],
[
0,
-15.50915804,
15.50915804
]
] | [] | null | null | null | null | null | null | 21.952575 | 14.628612 | null | CO_1503871539674219956818932 | 1503871539674219956818932164333227697438707130796480953847069588467444247317316174520248974637016093546000536394978441808124290392127566678469547553782999 | 3980647647809149182577318262762820430661408118627948476913322717360981768400928059026256155584303822428224725235791798268491337233105350471295562249414179 | [
[
3.17448956,
0,
0
],
[
0,
4.97394922,
0
],
[
0,
-0.00006455,
4.97394922
]
] | [
[
1.58724472,
2.48694228,
2.48697455
],
[
0,
0,
0
],
[
1.58724472,
0.96933685,
0.96934943
],
[
1.58724472,
4.00454771,
4.00459968
],
[
0,
1.51757926,
3.45632499
],
[
0,
3.4563053,
1.51762411
]
] | [
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_1908"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8256578494632444990571444 | 8256578494632444990571444778908265348699669502182119863272996079385648344657589336948913269567954217955404384129480516798269610545726715805433116890649087 | 2025-04-16T16:06:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.985411 | [
[
-28.48477658,
-45.85601493,
8.27497297
],
[
-17.40629696,
-31.19721216,
2.54119324
],
[
-6.3241721,
10.20509971,
13.28382803
],
[
21.44362744,
-21.6898913,
24.40092061
],
[
-47.75737978,
-25.59746811,
28.87622842
],
[
-7.53235465,... | [] | null | null | null | null | null | null | 73.694715 | 41.34837 | null | CO_4010197492833774701212085 | 4010197492833774701212085935207896774062227048675681626182023032127456779390040280868892163433715690501783476285332795062863182812071751076432050046370663 | 3566042181764120689237173323267407561780021267882558078284584535193028686963130087720987080807697083172951682466408477462617120773410235933412442322226694 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.62125899,
7.24967901,
2.20891602
],
[
4.51273199,
2.30741898,
2.35379401
],
[
1.31353901,
7.00941602,
2.12024798
],
[
1.48371501,
2.27071598,
2.34839899
],
[
3.03342498,
4.44980101,
0.20903703
],
[
2.92619599,
9.22087802,
... | [
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_1020"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1668652328641807000699751 | 1668652328641807000699751697141748611266371647111098580465209331386807686091953801957828163468069397282729155761790764629451626221523275822768574526649596 | 2025-04-16T18:36:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.159017 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-242.65543633,
103.89328545,
134.14374002
],
[
242.65543633,
-103.89328545,
-134.14374002
],
[
242.64925853,
-103.9231807,
134.1734954
],
[
-242.64925853,
103.9231807,
-134.1734954
]
] | [] | null | null | null | null | null | null | 296.110143 | 197.400459 | null | CO_5797178541911424248368776 | 5797178541911424248368776520630186106679192572620054992821671280251291496031472734908902662359127803733388773609807107593954671848466944797762525900471265 | 3104059700325589714900369763948757085523335288454925427899887450068798055273111585138555608218956945091387267093871709788439226573374405051087975978651758 | [
[
2.72576895,
0,
0
],
[
1.45038674,
4.01705363,
0
],
[
-0.00000942,
-0.00005659,
4.3398461
]
] | [
[
2.08807313,
2.00849847,
2.16992305
],
[
0,
0,
0
],
[
1.64554163,
0.78285355,
0.8457721
],
[
2.53060463,
3.2341434,
3.49407405
],
[
0.44252754,
1.22562205,
3.01569601
],
[
1.00784985,
2.79137488,
1.32415014
]
] | [
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_1266"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1669705930584953181827499 | 1669705930584953181827499773969591976904192601980992810890466457385173887737177886711780145510701371382733327469700049501734404853135281287639036139372424 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.571882 | [
[
4.89799125,
-5.56222282,
10.57532449
],
[
-9.3034058,
27.63,
-11.62261237
],
[
13.15904151,
-7.44753812,
-47.53425975
],
[
19.25094947,
38.34937912,
-34.5255206
],
[
6.53364943,
30.72152448,
4.01105925
],
[
4.02625545,
28.3398... | [] | null | null | null | null | null | null | 103.115617 | 44.717937 | null | CO_1240992402131603598108093 | 12409924021316035981080935351755731208751049296955020523909113741048265815614898678056342895132728175426388284074176597217771492559827629523986940401928784 | 4596013319855393809865856003807370968005991368846759816447274512977277887868158723240651305112690150981382985750688511974650165633449039840927390415297371 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.94405048,
5.13361444,
5.95223963
],
[
3.88166499,
6.52674298,
1.30717401
],
[
1.78735543,
1.21339745,
6.12915263
],
[
3.74980598,
2.52486601,
1.32392798
],
[
-1.86907453,
4.70606843,
6.01631665
],
[
0.090987,
6.52297502,
... | [
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_7582"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1656598231296232363901815 | 1656598231296232363901815104561290162555518758421044793602851881547606496453275324450614548106478376160272798185041789145191500378828778215986453325717458 | 2025-04-16T15:23:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.118206 | [
[
-10.30571408,
32.35681885,
-47.86518639
],
[
10.30571408,
-32.35681885,
47.86518639
],
[
-10.25984602,
-32.37997682,
47.44689677
],
[
10.25984602,
32.37997682,
-47.44689677
],
[
-10.29703147,
32.34687009,
47.41737215
],
[
10.29703... | [] | null | null | null | null | null | null | 58.687712 | 40.452286 | null | CO_3513032071159243448411014 | 3513032071159243448411014866055157908534727967725381696232461143789624326134684138916595228761218678011310017697275288774970050228685367591251406770504977 | 12518929251860922606846762028041421940973992407474232501899182794699586670621039480533036407884234151583159509282623504813193212196724126280386529075250323 | [
[
5.10846787,
0,
0
],
[
0.00002542,
4.91914929,
0
],
[
0,
0,
8.72947497
]
] | [
[
1.85158899,
2.91508327,
3.23857303
],
[
3.2569043,
2.00406592,
5.49090224
],
[
4.4057339,
2.00406761,
1.12612973
],
[
0.70275944,
2.91508183,
7.60334568
],
[
1.85157633,
0.45550872,
1.12616475
],
[
3.25691701,
4.46364062,
... | [
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_3830"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1658002817509622770094864 | 1658002817509622770094864052306448483587549346102745010229429546101131360489576382513267679133229759455631268994218833800603431728178541301380531217163347 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.721342 | [
[
-9.59193439,
8.56708393,
66.68926867
],
[
-20.42901962,
4.06193665,
-46.11396989
],
[
25.7083809,
-47.0252558,
-26.89861754
],
[
37.96761018,
27.4644179,
75.31903974
],
[
-1.28521199,
-7.69292741,
-67.14835387
],
[
-43.72373643,
... | [] | null | null | null | null | null | null | 88.706208 | 50.256376 | null | CO_4096258906866264096783946 | 4096258906866264096783946381562399083602187335365921217264122383792043468609609955696717859434156029686041223867540222130383780842336756366140691429476146 | 3936247287916592605103363113109129556927243540432676637157223004457630524864574476902380376144412042567934007732220595890444161339976823572655291806634620 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.855098,
3.219968,
3.29295303
],
[
3.38669598,
2.200191,
5.82892101
],
[
4.41303298,
2.07974798,
1.47318501
],
[
0.86049698,
3.34702002,
7.83765298
],
[
1.81059901,
0.50617402,
1.325033
],
[
3.36593498,
5.180175,
7.862148... | [
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_2519"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1658603509882997823117022 | 1658603509882997823117022367040330224762930001785629151359583487739248463969411018894567531091205169345120163906116012439186121574500054053826087643662196 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.579292 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
74.80754487,
74.80754487
],
[
0,
-74.80754487,
-74.80754487
],
[
0,
-74.86414537,
74.86414537
],
[
0,
74.86414537,
-74.86414537
]
] | [] | null | null | null | null | null | null | 105.87389 | 70.555911 | null | CO_1064077190474667448461718 | 10640771904746674484617182373682368865418910043519847527108776795480453085935066085072594541269254759016596733686689493243302353413054887621682606095360027 | 10241997509187359685008807948811851232868004567225768619774645443208290155077726589167295409225209877333032707444631048844061594180640317441468400188213140 | [
[
2.56629296,
0,
0
],
[
0,
4.02099633,
0
],
[
0,
-0.00005218,
4.02099633
]
] | [
[
1.28314644,
2.01047203,
2.01049812
],
[
0,
0,
0
],
[
1.28314644,
0.78362278,
0.78363295
],
[
1.28314644,
3.23732128,
3.23736329
],
[
0,
1.22682809,
2.79413189
],
[
0,
2.79411597,
1.22686435
]
] | [
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_1940"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1654627525608087529923655 | 1654627525608087529923655915682813633686357691231658988224064992879834630143186610294441094330394422377346204922029338718677989396823971266657292364477581 | 2025-04-16T18:33:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.47716 | [
[
-61.98099003,
-13.40615899,
-30.32599392
],
[
-14.19794067,
-14.27096841,
29.71520742
],
[
23.60685807,
-27.32403654,
-25.01679346
],
[
4.6331031,
-11.56107273,
2.98424277
],
[
9.76083982,
31.81478518,
-36.22055647
],
[
16.8369634... | [] | null | null | null | null | null | null | 118.045362 | 45.828941 | null | CO_8590035115062652157766445 | 8590035115062652157766445755570372508753003141964692782275162264815448826268492529367296588798213237639284170714839148132348259733819813489769671699789214 | 1862460575678759980277829091650719336437999220152681169028939211375694471730928904870793668822035474326087519281416744190419713985175591684088438598745296 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83317599,
3.40601,
3.42941498
],
[
3.60368099,
2.23702401,
5.889013
],
[
4.29757698,
2.30528999,
1.27281199
],
[
0.96014598,
3.12794799,
8.08248398
],
[
1.72433899,
0.48011802,
1.28769802
],
[
3.268625,
5.06977598,
8.025... | [
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_2360"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1661750712349408252071526 | 1661750712349408252071526877119905169773703633819765536990789736041830787443282113950851549321029550755156887712959025896465427603193767443785605922288351 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.101913 | [
[
40.63583597,
38.88137995,
-16.72474943
],
[
-22.08426755,
28.32748524,
-54.28448052
],
[
10.42440688,
9.92256688,
-14.18988093
],
[
-25.05732318,
-44.618763,
59.80094032
],
[
-9.24073254,
-47.95184976,
-18.87009728
],
[
-7.8398082... | [] | null | null | null | null | null | null | 78.707407 | 45.667233 | null | CO_5474723387828429700915851 | 5474723387828429700915851454339591000558218071123432494866675937836140967536626256704187717016324661166316201697227347606574139128413851252063018809312868 | 348641810202983610170173750488841697808032617505066381953627931656196507176180669544289177408640236844301334847692463549439455371754232397596648672045716 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.55274798,
3.21553498,
3.47065001
],
[
3.69757502,
2.09224598,
5.89209001
],
[
4.36516498,
2.26254602,
1.27195102
],
[
0.95826602,
3.22968697,
7.96819302
],
[
1.782302,
0.636849,
1.31801802
],
[
3.22045902,
5.11184398,
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_2308"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1661126001448331635500952 | 1661126001448331635500952402071176633781179987422911926101762195635894058203863531137477502213514251011260035140730408409771180806241336600007056172709602 | 2025-04-16T18:47:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.505759 | [
[
20.50772829,
-80.35323541,
-38.99129245
],
[
-51.15476296,
-9.76691966,
74.44338605
],
[
-30.69158025,
-19.38529997,
26.55166964
],
[
64.33759212,
-74.93662725,
32.28000627
],
[
69.58369264,
-41.67267794,
-2.22182464
],
[
-78.3840... | [] | null | null | null | null | null | null | 128.549923 | 59.369958 | null | CO_3513409473563733244322428 | 3513409473563733244322428774055696843070956476797348363277445804238904194152855068418035864215120434394411155195066880484982663909206008563951709398066139 | 1526121287470894616459910105320254964733766950313756979595044847750663654623831995631957405124605011537739781376178952420739393390929561415640726373268698 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43731402,
7.063286,
2.45947399
],
[
4.47268698,
2.220622,
2.240118
],
[
1.5273,
6.97731502,
2.26235498
],
[
1.41351298,
2.60113601,
2.20498
],
[
2.86044201,
4.77640799,
0.07417499
],
[
3.09055098,
9.07082298,
4.56377902
... | [
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_265"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1663969926192723577521108 | 1663969926192723577521108895549895664311739738318218185487322559489933832327959210961863459974979081038573570724668294845794743886570061921546410852752793 | 2025-04-16T20:53:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.777887 | [
[
-23.52374852,
17.4104388,
30.25300128
],
[
41.69752194,
-14.52257032,
-2.41820485
],
[
17.20945523,
31.5333857,
48.01818214
],
[
-9.70097204,
-22.68474856,
71.62660731
],
[
-10.62703456,
3.86039335,
-29.43578785
],
[
-7.06963809,
... | [] | null | null | null | null | null | null | 100.623725 | 49.983944 | null | CO_9016519883161884558844321 | 9016519883161884558844321850151726194965866567551611792104440453765514917374139469465478719639566315490472178209704916159037800864495426744094791175824606 | 10943048499810638891750561571615534825418944024254539311896553334925576824412012441150424288006366027121530220125607677404659751927537057370457105665537860 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81197399,
6.75707399,
1.27331598
],
[
3.74253699,
3.02094401,
1.22452801
],
[
0.04717599,
6.46736902,
1.12129601
],
[
0.12904998,
2.80384698,
1.03365499
],
[
5.7228632,
2.79608924,
3.5154428
],
[
5.74048824,
-1.14007275,
... | [
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_4739"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1651327855584440759248598 | 1651327855584440759248598351145622410589623094582863140398447835420595323023772125643461953842314424406796476458239211572455543558173706313892234864990865 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,032.66025 | [
[
-11.75547958,
-61.96174315,
9.92565945
],
[
28.95235554,
-1.37994218,
-43.8136883
],
[
26.8632441,
21.06322996,
6.90339149
],
[
-7.81219382,
-15.26793155,
30.82222974
],
[
-50.82901382,
11.74853932,
11.31195413
],
[
-41.92674983,
... | [] | null | null | null | null | null | null | 73.260783 | 42.68138 | null | CO_9014617010016542819546107 | 9014617010016542819546107883234540691124231944855011246552248833813212741503982696838067074532827366989908387199356371279676421241457163430218360867451613 | 6823182599981937678864618582785912686527677411929860505745830577529931423505029391575788758056797154156789749575081380157391124004118725081667916837929713 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.39538598,
7.21852899,
6.86268898
],
[
4.44826301,
6.883687,
2.45123099
],
[
4.44092999,
2.12488902,
7.00002302
],
[
4.537175,
2.59256402,
2.02518197
],
[
1.54883799,
6.80278501,
7.090168
],
[
1.53225199,
7.04860499,
2.28... | [
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_7303"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1652176541752476650374410 | 1652176541752476650374410920302747346537314444830896286535269281101478630796421858233471049326412009797111920915856975218924962141299701043510298201261311 | 2025-04-16T18:54:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.614887 | [
[
27.63051783,
-39.57861321,
-13.96814623
],
[
42.41622008,
48.62604423,
5.006987
],
[
-9.48208502,
-33.46544337,
4.23686587
],
[
-46.28400867,
40.95877961,
-20.59710653
],
[
-22.24380492,
5.73158295,
10.07273618
],
[
30.01134105,
... | [] | null | null | null | null | null | null | 65.146542 | 32.640883 | null | CO_8393959815619238474076197 | 8393959815619238474076197962019867829114460808815713687981976849041232843427691913299691164184793121270912373639387589751770854059056898450707597468980687 | 957102705831653702779535747573101205371897667701535882978800514357693009920767386700143014869271685690372263444793204608173628858428008309927525810100994 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73019398,
6.67458399,
1.17039799
],
[
3.73015398,
2.67472498,
1.242767
],
[
-0.06733098,
6.69146601,
1.15607502
],
[
0.07658798,
2.81726702,
1.25372298
],
[
5.67790922,
2.87865725,
3.61659079
],
[
5.63780822,
-0.81426276,
... | [
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_6183"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1649860175955590683711664 | 1649860175955590683711664131489537914613548289380778246729685095728398163210330171019563386348293133171162648730006392253059955496336487119319894626291240 | 2025-04-16T17:45:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,940.45457 | [
[
-0.77572505,
-0.68448609,
1324.84192255
],
[
0.77572505,
0.68448609,
-1324.84192255
],
[
0.72852799,
0.6680866,
-1077.56341595
],
[
-0.72852799,
-0.6680866,
1077.56341595
],
[
-0.03191025,
0.01745583,
-22.64600988
],
[
0.03191025,... | [] | null | null | null | null | null | null | 1,324.842326 | 808.350745 | null | CO_7182441177455142550439860 | 7182441177455142550439860969039397963966119666042737636840740966045194326375633851656620891042136012284975743278227048685109433455722875761119987441705658 | 9120354140243494887508187330197477663948490771279939248393974203635994953520862249966878660225089915306549760657324786795763439430085830166527117384511939 | [
[
4.95455143,
0,
0
],
[
-0.00000685,
2.38552461,
0
],
[
-2.47730348,
-1.19282895,
5.33764662
]
] | [
[
-0.00021166,
1.78922256,
1.33441137
],
[
2.47745273,
-0.59652705,
4.00323458
],
[
0.00005272,
0.59636971,
0.86945889
],
[
2.47718819,
0.59632569,
4.46818712
],
[
-0.00002024,
-0.59639684,
3.5382821
],
[
2.4772611,
1.78909224,
... | [
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_7132"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1655181740076191911394412 | 1655181740076191911394412276508326776282995859082777348752675874626633830344365955778081646582403699057105439604523916535002485125139370074200542920266717 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.385949 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
6.49459593,
-7.04848831,
-11.24585304
],
[
-6.49459593,
7.04848831,
11.24585304
],
[
-6.5086585,
7.09337676,
-11.3005014
],
[
6.5086585,
-7.09337676,
11.3005014
]
] | [] | null | null | null | null | null | null | 14.8452 | 9.873733 | null | CO_3542356854852280265699340 | 3542356854852280265699340853834716133451088014878232464506460592814351792787410843897689499330544432726166146648947267990854417267462698815960888290655549 | 10529165724166277606075184504648871761044605110672937299273627078480256264536256043133129064268678371823059596115885627212769108271566108729885656911834263 | [
[
3.17541446,
0,
0
],
[
0.98522732,
4.87687572,
0
],
[
-0.00000656,
-0.00006515,
5.00071349
]
] | [
[
2.08031755,
2.43840529,
2.50035686
],
[
0,
0,
0
],
[
1.77971219,
0.9504186,
0.97456547
],
[
2.38092291,
3.92639198,
4.02614825
],
[
0.30060267,
1.4879603,
3.47492323
],
[
0.68461808,
3.38885016,
1.52579049
]
] | [
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_1309"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1655725074423028197122643 | 1655725074423028197122643019616143527778025891204255903071822987955052555650537438580945160376490880471054605860884457536955848649627595847467115497356786 | 2025-04-16T18:01:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,918.806815 | [
[
3.98482312,
-1.56829041,
64.3090471
],
[
-3.98482312,
1.56829041,
-64.3090471
],
[
3.99114787,
1.56701011,
-64.31220934
],
[
-3.99114787,
-1.56701011,
64.31220934
],
[
3.98482312,
-1.56829041,
-64.3090471
],
[
-3.98482312,
1.5... | [] | null | null | null | null | null | null | 68.024718 | 60.942294 | null | CO_1339065825854474830095943 | 13390658258544748300959432057431953342870299484939198054347299555209279295988884985454859686369235521840689478980580803407927794477515584369118452040051835 | 3580265055220353039874729692754861314510293539833295748022620077603375491822696792008077325248233980571689893448657624032356253435957407075843207700583102 | [
[
7.79080152,
0,
0
],
[
0.00002608,
3.99233309,
0
],
[
0,
0,
11.77066309
]
] | [
[
2.82380642,
2.36585297,
4.36683205
],
[
4.96702136,
1.6264803,
7.40383115
],
[
6.71907382,
1.62648172,
1.51845252
],
[
1.07175401,
2.36585173,
10.25221086
],
[
2.82379344,
0.36968648,
1.51849973
],
[
4.9670344,
3.6226469,
... | [
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_4038"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8262208168203231656209749 | 8262208168203231656209749460896461814078937569389911675766461280418800935245933551397680357068509111844959953246595733166335363164487817719520306372011899 | 2025-04-16T18:21:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,934.720304 | [
[
38.7160286,
-94.75670721,
20.9194205
],
[
-38.7160286,
94.75670721,
-20.9194205
],
[
-90.41239175,
-17.93680769,
26.46618834
],
[
90.41239175,
17.93680769,
-26.46618834
],
[
38.7160286,
-94.75670721,
-20.9194205
],
[
-38.7160286,
... | [] | null | null | null | null | null | null | 104.476727 | 78.002788 | null | CO_7876038217415837269541525 | 7876038217415837269541525132815835121751459564404718331391410561847493936814724813091480562043268266236323868034852726929964925134055132036734079641372513 | 11745506150748276659343223578320513630916364579755535161538917215605535234778118989297499880642810461692157046739226076373270928161482129438487615169634861 | [
[
5.81520427,
0,
0
],
[
2.91255931,
5.46098958,
0
],
[
0,
0,
10.77031512
]
] | [
[
3.83371183,
3.23617737,
3.99571011
],
[
4.89405191,
2.22481235,
6.77460512
],
[
6.20181863,
2.22481429,
1.38940448
],
[
2.52594529,
3.23617568,
9.38091081
],
[
2.3774324,
0.50568276,
1.38944768
],
[
6.35033145,
4.95530716,
... | [
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_3326"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8266646466726799540576707 | 8266646466726799540576707088262882781806358860742953634133981666993235647341056151184560789525104343281692477451877519384298196229029524558573067150666694 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.054264 | [
[
33.84929017,
-19.46631752,
-3.31540017
],
[
-46.54255793,
-63.1089945,
65.84937319
],
[
2.74739596,
-49.50406967,
-19.37998994
],
[
41.6253968,
16.26639186,
40.75419978
],
[
-63.72127137,
-23.43573465,
-26.92728854
],
[
50.4057219... | [] | null | null | null | null | null | null | 123.179001 | 73.150617 | null | CO_1282911170356305181816342 | 12829111703563051818163420301994545116416076658977078977332720429689213743011619536719380817721836744037043229333451733033427594004881103550963194039590181 | 10527109334216667804397208253073781317788656041326238178211186605657577434613724133190736407097139342460758571860840292251278241837812684125031375555064385 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.352038,
7.188806,
2.29657301
],
[
4.47021101,
2.25789301,
2.188716
],
[
1.48246001,
7.178819,
2.60669501
],
[
1.540751,
2.33096001,
2.167673
],
[
3.12633998,
4.78423198,
4.59846399
],
[
2.87896999,
0.14102097,
0.33209503... | [
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_543"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.