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_1332299325992105193863731 | 13322993259921051938637318609799050740585588842336521520442975006917463277642192508684444725986934335568825261841884535955527318489915969357222087947517843 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.725194 | [
[
63.13457293,
7.76121846,
12.8443187
],
[
10.85093801,
-4.52642304,
39.30849912
],
[
-23.97979039,
-13.42822525,
21.09713425
],
[
-14.70769319,
38.56762967,
-8.28574731
],
[
-48.52239361,
-25.12473286,
-42.08860289
],
[
9.69124724,... | [] | null | null | null | null | null | null | 99.313942 | 43.075549 | null | CO_5036643930586984350358219 | 5036643930586984350358219886296364169478486244988554342877489558310557535479790407367184289793393606021871597759145668517817978579661488406676234975554964 | 9962322003334743886859851269081486108325009806638882747810215516778041368352066897798322749437678191750795261045229747007436296863994828582571101698784620 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79605702,
6.677653,
1.07907798
],
[
3.71605601,
2.968605,
1.18574101
],
[
0.12290099,
6.72434199,
1.223202
],
[
-0.164182,
2.80091301,
1.31460001
],
[
5.66054925,
3.03730522,
3.70249282
],
[
5.70420124,
-1.02372879,
3.70... | [
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_5448"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1333028882935221142158411 | 13330288829352211421584112489683435615797804858296635187672886456586798294532357193967900831435732814064359591995372583743277622000146510767030103290355581 | 2025-04-16T16:43:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.775296 | [
[
30.81185431,
-7.68132746,
-16.58431201
],
[
18.74755652,
-21.07576053,
-7.14391837
],
[
-35.7434138,
-50.13390033,
96.42426857
],
[
18.5641896,
29.52528501,
-3.28028551
],
[
1.58667687,
3.30565441,
69.3131097
],
[
10.95276954,
... | [] | null | null | null | null | null | null | 144.488819 | 55.023423 | null | CO_3220190652473359520647165 | 3220190652473359520647165863224843758984276406226448986530575995119029154944580664943452572468245338683884930882382419854977052905552707277931410052661158 | 4986548206323539993089199683504479959056815533011353524283486619086859192416376988994398366343949007818664056932115776979803497786120570746011750274513557 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83857298,
6.757573,
1.24947999
],
[
3.58359199,
2.72894401,
1.28886501
],
[
0.08701902,
6.82066898,
0.88612498
],
[
-0.20142402,
2.85482601,
1.17571199
],
[
5.66323122,
2.78349424,
3.58525181
],
[
-1.29446079,
-0.88622976,
... | [
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_5887"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1333361529218284454277170 | 13333615292182844542771704917317593935986377581656270295127925064001703738409867033020262338692528496585948019181126818414212631714065996428742146732381707 | 2025-04-16T16:09:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.60148 | [
[
0.00325339,
-0.00325339,
0
],
[
-0.00325339,
0.00325339,
0
],
[
-0.01295725,
-0.01719705,
-47.65518442
],
[
0.01295725,
0.01719705,
47.65518442
],
[
-0.01719705,
-0.01295725,
-47.65518442
],
[
0.01719705,
0.01295725,
47.65... | [] | null | null | null | null | null | null | 47.655189 | 31.77166 | null | CO_5462945004404495414304852 | 5462945004404495414304852680828081478519427520185860091998806758431522944538449014981117991562362265312163441766561505917667321190902545006999194204213269 | 12618097189281960693674620453435086948343314509368100850243379993815009070900278211780035278407664789686799125543269282830756413892701433506503921129674534 | [
[
3.99481747,
0,
0
],
[
1.53646115,
3.68752678,
0
],
[
-2.7656764,
-1.84378811,
5.20757612
]
] | [
[
1.15223788,
2.76578705,
1.30189376
],
[
1.61336447,
-0.92204835,
3.90568166
],
[
0.38415682,
0.92187687,
0.84827147
],
[
2.38144534,
0.92186176,
4.359304
],
[
-0.38412232,
-0.92185386,
3.45205942
],
[
3.14972441,
2.76559244,
... | [
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_6657"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1333878754156438762500003 | 13338787541564387625000035295981910667937906648383495019802032126295634393000138932957825033651732248834787360328412693266094162206754118277890891432882831 | 2025-04-16T15:43:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.345327 | [
[
-44.65051243,
56.81019783,
60.43485704
],
[
81.56434917,
-91.53666717,
-9.79740267
],
[
49.11340859,
13.40657179,
38.83547706
],
[
-52.18234898,
-44.03352691,
9.50069516
],
[
-101.49981983,
0.4639057,
-21.60812517
],
[
22.34281001... | [] | null | null | null | null | null | null | 122.994689 | 42.981915 | null | CO_6553652327380937996183708 | 6553652327380937996183708821601254654417594039613030624734880165395211423714978557888825662594488031140747279247703149589669027046308928718171366103428042 | 4102431342297443563492100021420303406697547761530803106912359179898167857958683926405446130907841290355953908682943952545983220508569531568132506019960556 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48711298,
6.76384598,
2.13871198
],
[
4.43302599,
2.60929301,
2.26842899
],
[
1.49674298,
6.91800298,
2.17688
],
[
1.49817202,
2.30398901,
2.46954597
],
[
3.05352101,
4.60503802,
0.06072499
],
[
2.94176603,
0.09993301,
0... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_325"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1333535291127099305520218 | 13335352911270993055202183326452072123877144582498084271121697521005120026314026864191614027306318640284434273533196336724766832349515385683122421735240462 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.774942 | [
[
2.81385433,
14.4897787,
-5.47497169
],
[
1.82155766,
-10.45279788,
-28.63347673
],
[
-34.53172615,
-24.76994891,
0.90983092
],
[
-5.84187314,
17.4125866,
9.83803035
],
[
70.66907538,
-46.86646703,
-22.15222282
],
[
-12.86482493,
... | [] | null | null | null | null | null | null | 87.643054 | 36.579991 | null | CO_7391005999049707925676896 | 7391005999049707925676896774777190636329630626834937302581363346294792905505589581863180375087056150440004513893811750036223947408403802419229259064631036 | 11091000244045322616784031079793033307723905822933172038102836190268304762894795990430135808357963122816450194795644142724150479758292139422868168115716811 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85540598,
3.19274802,
3.54979799
],
[
3.47023502,
2.22495999,
5.80411101
],
[
4.40717002,
2.166709,
1.417926
],
[
0.806812,
3.451075,
7.79583702
],
[
1.90699701,
0.34359701,
1.39007799
],
[
3.23520698,
5.04027699,
8.0254... | [
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_2542"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1332981534383208494128264 | 13329815343832084941282645040699519626185955379470889184659959257149709400059854235603069835643273089069287780820838612485996346876963555609066713512628916 | 2025-04-16T15:42:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.890243 | [
[
6.30424657,
-36.17578694,
37.3457413
],
[
7.71497271,
8.68629429,
-19.90994094
],
[
-17.64610328,
-15.89042302,
-24.89785603
],
[
-25.36671501,
37.08940297,
30.20832264
],
[
24.57937587,
-4.33117645,
5.4957786
],
[
-20.11730503,
... | [] | null | null | null | null | null | null | 54.144592 | 35.914962 | null | CO_1020962725103245220490085 | 102096272510324522049008512174322785954049781353946853180872131724187024467682970119238306489459494782142667570081928355364211741648863807406241556505835 | 2267354036617434240972717387505516077325036662140464280667491354601802058948244859930801494265043710804905767419984068191026995112863459820617138406695842 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.66645501,
6.72469998,
1.27925102
],
[
3.80286399,
2.97215398,
1.246767
],
[
0.051109,
6.580427,
1.19143898
],
[
0.09673598,
2.69917001,
1.08579398
],
[
5.73743521,
2.79988625,
3.59907079
],
[
5.75895124,
-1.06052677,
3.5... | [
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_5252"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1332992886379255108903576 | 13329928863792551089035768381341855093926996704487349521647547699137105138031095250120024008426320822914117170633587964130408870350457832120029999994518449 | 2025-04-16T16:08:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.672267 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-12.0815577,
5.44439752,
1.08841925
],
[
12.0815577,
-5.44439752,
-1.08841925
],
[
12.0652423,
-5.45972651,
1.10255176
],
[
-12.0652423,
5.45972651,
-1.10255176
]
] | [] | null | null | null | null | null | null | 13.296246 | 8.861708 | null | CO_1116212837358992725262285 | 11162128373589927252622852971720860665585140290456834946712315898266696209314073772884978737555761813326124848399077908601249873931264833772488920279379588 | 9928538034276101099959920722893251547138279761541380164700949233483426486869908446011620872438022823281987655884262428081179711377618116669153215624048667 | [
[
3.0945476,
0,
0
],
[
1.19352439,
4.69950158,
0
],
[
-0.00000768,
-0.00006354,
4.88761883
]
] | [
[
2.14403204,
2.34971893,
2.44380947
],
[
0,
0,
0
],
[
1.77987254,
0.9158512,
0.95252495
],
[
2.50819148,
3.78358666,
3.93509399
],
[
0.36415624,
1.43384201,
3.3963354
],
[
0.82936036,
3.26559594,
1.49128354
]
] | [
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_1109"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1333444042191420375585353 | 13334440421914203755853530916096725331429318203605996167098958114127354434329399474179004959275956395796531487764700456712950144951030911507572294188163925 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.716661 | [
[
-35.13245233,
0.79763756,
-20.14241488
],
[
-25.61899558,
6.2750648,
-57.79779999
],
[
32.62957789,
6.4298097,
-6.59618256
],
[
19.72408336,
-5.40087345,
14.34652871
],
[
-1.06603788,
30.96727758,
19.36472381
],
[
25.99965212,
... | [] | null | null | null | null | null | null | 65.275087 | 35.280565 | null | CO_9666891252974006004925473 | 9666891252974006004925473627305000698175597492456562499452705592171362418606996828783629298912553689649683331582674056890753571557973712326162490566481505 | 11781836313369950963363845043064132284955232070963960890683701838491880371443455780577035339733777104522353294037487203940225800316209032940430250461015564 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78555899,
6.515944,
1.30665801
],
[
3.79189801,
2.86765401,
1.25084997
],
[
-0.00517498,
6.57564298,
1.24782499
],
[
-0.044189,
2.87196098,
1.11403998
],
[
5.75144121,
2.83280123,
3.54939581
],
[
5.78763524,
-0.9575828,
... | [
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_5341"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1334001554334233915680500 | 13340015543342339156805003823720824640462823640563449434138249558551480425959059011567400637878562444699002784484268863446252919777938803858733667837322996 | 2025-04-16T16:42:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.884081 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
6.44439718,
47.31617736
],
[
0,
-6.44439718,
-47.31617736
],
[
0,
-6.41523637,
47.2650341
],
[
0,
6.41523637,
-47.2650341
]
] | [] | null | null | null | null | null | null | 47.75302 | 31.817145 | null | CO_1099730303946488841154010 | 10997303039464888411540103893231954543258931594688645012527139750900710766677141818081747875299779994261745045451076635878398715337656227156667066392399197 | 8259850991349465823284456604516375971276687884439571203721425350853651024006375699846583891926362845072689768743601328855661972232625985509616032201407569 | [
[
4.16540505,
0,
0
],
[
0,
3.51430437,
0
],
[
0,
-0.00007938,
5.516961
]
] | [
[
2.08270241,
1.75711243,
2.75848067
],
[
0,
0,
0
],
[
2.08270241,
0.68487068,
1.0751745
],
[
2.08270241,
2.82935425,
4.44178679
],
[
0,
1.07221012,
3.83365622
],
[
0,
2.44201475,
1.68330512
]
] | [
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_1854"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1334239966181961573443249 | 13342399661819615734432491754094582859176257606067424165992751479976673747701214520603494541919103793285807440504411112235076779385949621413379594837531585 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,952.180677 | [
[
-0.55649516,
-0.57026385,
1040.30761237
],
[
0.55649516,
0.57026385,
-1040.30761237
],
[
0.52298978,
0.55018457,
-831.40041836
],
[
-0.52298978,
-0.55018457,
831.40041836
],
[
-0.0416141,
0.00151812,
-39.21470609
],
[
0.0416141,
... | [] | null | null | null | null | null | null | 1,040.307918 | 636.97447 | null | CO_1864429837867724606846392 | 1864429837867724606846392763806088429236647639432484719380581618193838264103825177740937259690511497155855670888641025783721913417840140932339175772706774 | 8791403998762099730531246183226287364572530290376984094346128734228742233874818811664147939555787636392464042018503433385141282364047483172223274155484815 | [
[
5.18559269,
0,
0
],
[
-0.00000717,
2.49676669,
0
],
[
-2.5928254,
-1.2484531,
5.58655242
]
] | [
[
-0.00022154,
1.87265781,
1.39663781
],
[
2.59298161,
-0.62434438,
4.18991392
],
[
0.00005518,
0.6241797,
0.91000361
],
[
2.59270473,
0.62413363,
4.67654817
],
[
-0.00002118,
-0.62420809,
3.70327971
],
[
2.59278104,
1.87252141,... | [
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_7146"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1334251456296336218204560 | 13342514562963362182045607161770406368614333672173986266137907140626587153384132262676733752003876869494099032177562526619991931111456217498251606340978963 | 2025-04-16T18:35:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.603109 | [
[
-0.36161238,
-1.05332554,
-4.04834974
],
[
0.36161238,
1.05332554,
4.04834974
],
[
-0.35737257,
1.04586744,
3.9667866
],
[
0.35737257,
-1.04586744,
-3.9667866
],
[
-0.40522761,
-1.05163952,
3.96219005
],
[
0.40522761,
1.051639... | [] | null | null | null | null | null | null | 19.398564 | 10.26425 | null | CO_1048139652945823108741308 | 10481396529458231087413084395698867573029336684699725310553118363101196163044470805054774543528584761590317150272102858541101136857041592609352547699658190 | 437815028758276888434203891194186320503935473067702112528356581268914963818403404658700956612749047934059623854294781173268193382807986004641403519460998 | [
[
5.6247492,
0,
0
],
[
0.00002799,
5.41629736,
0
],
[
0,
0,
9.61170914
]
] | [
[
2.03871767,
3.20969275,
3.56587562
],
[
3.58605952,
2.2066045,
6.04583385
],
[
4.85099424,
2.20660636,
1.23994072
],
[
0.77378301,
3.20969116,
8.37176891
],
[
2.03870373,
0.50154418,
1.23997928
],
[
3.58607352,
4.91475323,
... | [
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_3797"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1334192138546152837356033 | 13341921385461528373560334069457295465810828925900618217128360973025909283746521269227344359342975452814834063785478552374117347952430547382347119789895797 | 2025-04-16T15:42:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.84571 | [
[
-51.75252255,
31.83201706,
-82.15679138
],
[
-40.75468959,
51.28623096,
-32.80021831
],
[
80.03800184,
-10.56297596,
-35.27307832
],
[
27.53887288,
12.86565053,
77.87935388
],
[
-46.83346533,
44.33377435,
-38.45985816
],
[
129.788... | [] | null | null | null | null | null | null | 255.562421 | 88.487539 | null | CO_1201025692727575886894821 | 12010256927275758868948213745781693925373856790920675444909645903189489740703785159677512002014960403190252657737433464055215162379054678117002651406798837 | 12360953936322452093288758647791808832072743090786788206267766037887743225329002784422382552350069616527771040431168464007746971130825080785289156850113850 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.74435099,
3.34708601,
3.33668402
],
[
3.83718801,
2.53921602,
6.27695502
],
[
4.128522,
2.30292298,
1.45019999
],
[
1.40706299,
2.04264398,
8.09132399
],
[
1.80818797,
0.56187601,
1.31474897
],
[
3.15456899,
5.35967398,
... | [
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_2253"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7877818771048577093592264 | 7877818771048577093592264163993533250103809014297527275265637189009806513852292381409859267022849555797841073709171123738612665869406228589198608669084250 | 2025-04-16T18:44:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.792141 | [
[
-9.04908193,
-21.66688054,
-13.36322949
],
[
-20.21508588,
-19.23678186,
-23.10137311
],
[
11.39124375,
1.28930486,
18.00078928
],
[
-16.55636183,
-14.19476428,
15.09670336
],
[
12.48881392,
14.93464731,
9.11630984
],
[
6.62832356... | [] | null | null | null | null | null | null | 55.228769 | 25.516411 | null | CO_2177863693102862705092289 | 2177863693102862705092289788076782073856075654319569437852602312426624339496692233322739845517034893584177980627109184094280383533039195201927512703523365 | 8601760904623372548092327958630670356256075950054996825463668697232690185928111224110108180989234353106373516418777874169890943918096827696579059889322781 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.411616,
6.96933201,
2.314704
],
[
4.43878899,
2.31821599,
2.329099
],
[
1.50920701,
7.11628803,
2.48911199
],
[
1.575431,
2.47652402,
2.050269
],
[
2.956371,
4.64794201,
4.54761001
],
[
3.01093097,
0.05450298,
4.60864002... | [
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_496"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7878476237036733542207467 | 7878476237036733542207467950542758737153070235296654225289859573793167705016323655398499854553940042161252090635690229677828722872138918056450923718348324 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.915835 | [
[
-4.67497626,
48.5568786,
-5.78879189
],
[
-3.02110658,
-41.18265503,
-33.31224489
],
[
4.43544966,
3.56167111,
39.76729043
],
[
5.04844736,
-11.46811238,
8.55602277
],
[
6.12353847,
-19.33345031,
2.61535434
],
[
9.99048731,
14... | [] | null | null | null | null | null | null | 53.055102 | 29.143788 | null | CO_5835193519728092663839573 | 5835193519728092663839573985509834334861317643426013508002224902138293361610961359906780626753074895511615370283012353633084586950155505309653552148028184 | 11870712907552275807308844283638633940987528233251707870777256219711459510609217501787417774487406006115111593754953831424838091872272252112353261645762392 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.828298,
6.52123101,
1.233997
],
[
3.791302,
2.81299201,
1.24328602
],
[
0.00862099,
6.70934702,
1.16003099
],
[
-0.00569897,
2.92001398,
1.18895502
],
[
5.67266222,
2.90973524,
3.60132382
],
[
5.70272224,
-0.90729778,
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_5038"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7878018393070572055471806 | 7878018393070572055471806091562816190211539291490762511889871071213586737459558907241452719689519305896922430196967295753549462809413434795392577921794834 | 2025-04-16T17:42:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,030.735386 | [
[
9.22294799,
6.91235383,
-22.94075137
],
[
-5.87149573,
40.47504606,
16.05294085
],
[
8.12780535,
10.76903908,
-3.25057911
],
[
-9.98938199,
-51.49894046,
54.30985623
],
[
-9.23256776,
50.01715967,
41.13732576
],
[
-1.24227542,
... | [] | null | null | null | null | null | null | 116.575611 | 45.740415 | null | CO_1051867621907597990118719 | 10518676219075979901187193320514329095317963478913269476836158157602102479075531531583304852822167526431075512646299075523487958300111694172391821368010441 | 5016506245699021460121840683612743096162148200949171857890618231855618608911934081614002428503226617214980196481690997335600178164497536291826559350869575 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.41806498,
7.197857,
6.94787001
],
[
4.44916801,
6.66397298,
2.37434498
],
[
4.425534,
2.14000201,
7.02776302
],
[
4.24921399,
2.775146,
2.06224502
],
[
1.442533,
6.815193,
6.98363001
],
[
1.54197102,
7.04728199,
2.146912... | [
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_7430"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7883612883615856405147688 | 7883612883615856405147688644083322385804295414823420672024272102825021917635906836719511670895120893080733888282868306112968494495634261883184552670753650 | 2025-04-16T18:12:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.116589 | [
[
7.32613779,
5.04962262,
-50.84621087
],
[
-14.13239905,
-4.81377637,
49.37828286
],
[
-12.30497842,
-24.86045343,
28.73143935
],
[
0.1821005,
35.39601093,
-40.20646397
],
[
-47.46485629,
-8.39840245,
31.95336161
],
[
-41.51302194,... | [] | null | null | null | null | null | null | 67.134368 | 39.547892 | null | CO_2144123049909959650293290 | 2144123049909959650293290040415294280490838770499325374902707441687813912998915184829121352102675332108173562362625526501707051442690919154507542238710730 | 12151569768594012275876637787575059449136525824241107142802258810446441243008048832576191978324230173018839649043212060027991822576753278985203799338530653 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.71564801,
6.84289199,
1.21008099
],
[
3.94870799,
3.06531701,
1.09023103
],
[
-0.129832,
6.51241201,
1.09448402
],
[
0.04335999,
2.62071599,
1.28766801
],
[
5.73681824,
2.63277022,
3.60802781
],
[
-1.45763577,
-1.15869577,
... | [
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_5788"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7857922827679887902534492 | 7857922827679887902534492874229355649281740649934406842015858397390600257767189406786788496056171443448729461926178600013728751708434210267553218383002967 | 2025-04-16T16:52:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.467776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-27.61717582,
-25.90825207
],
[
0,
27.61717582,
25.90825207
],
[
0,
27.60894111,
-25.88748679
],
[
0,
-27.60894111,
25.88748679
]
] | [] | null | null | null | null | null | null | 37.867478 | 25.238248 | null | CO_2279351704435728240408689 | 2279351704435728240408689758078329431288095359837309416985528125757924222857212019850518943134056030778268400481539915785747135116755063226219063456610898 | 48788526247310440947229432085034033392533535846771652034765223497116478113664016122549185073110494839199438908469426785071809450900796409368245658648325 | [
[
3.39996752,
0,
0
],
[
0,
3.55149292,
0
],
[
0,
-0.00006207,
4.62433932
]
] | [
[
1.69998361,
1.77571537,
2.31216961
],
[
0,
0,
0
],
[
1.69998361,
0.69212155,
0.9012156
],
[
1.69998361,
2.85930919,
3.72312357
],
[
0,
1.08356898,
3.21338623
],
[
0,
2.46786176,
1.410953
]
] | [
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_1492"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7861060520555100629752817 | 7861060520555100629752817916284369154879739089428553889480933907823991729493644190482214029025071711942455694412606267632195038859669902137902038729133152 | 2025-04-16T16:30:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.311538 | [
[
-4.74102156,
16.24228938,
-5.76557813
],
[
10.38017586,
-4.43672316,
1.72708626
],
[
-7.33985749,
-21.67869028,
-18.28187364
],
[
24.97615189,
-28.76104072,
13.21189174
],
[
6.75036772,
-1.17708374,
-38.03723786
],
[
-17.60914151,... | [] | null | null | null | null | null | null | 53.210909 | 31.488551 | null | CO_7812351610445657381918247 | 7812351610445657381918247518853506419668547955682185683107245291287563745210723083052153377692576605777147671359459980197860709694695525677377274164155449 | 1152342119951744328559767843297666281938098751895942318534223189836530038366456585273654316058901565126691998538233194178075732519096635394044131791294482 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.52256802,
6.90091098,
6.96403902
],
[
4.450811,
6.93667902,
2.32746998
],
[
4.46143799,
2.39613999,
7.01476802
],
[
4.37927502,
2.45179901,
2.09341102
],
[
1.47978301,
6.99300603,
6.988116
],
[
1.50018501,
7.12628598,
2.... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7409"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7861567450656193743861914 | 7861567450656193743861914358455973031302116526369431518986921662582475081924585281497492153246422226708064355178599481627640628747914892313291541904190309 | 2025-04-16T18:45:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.722878 | [
[
17.56434395,
10.40245219,
-2.29648261
],
[
15.4097962,
-7.66595657,
9.8624055
],
[
-20.84420279,
-43.60236413,
-19.27654205
],
[
-13.52624393,
62.36286374,
-7.67826999
],
[
-4.69844172,
3.98338881,
26.40730018
],
[
-8.16031017,
... | [] | null | null | null | null | null | null | 70.326786 | 29.235878 | null | CO_1103875101847127766478568 | 11038751018471277664785685753257284824176331302749959611381315518928104875831970242719704682015196613675782430168643706885927414346106440140345895558692966 | 9808855264355873825042909497550327252692532177806271153808359686354114106914584471478723337541880951284166917938942918779471434027601008299956640923415414 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81377002,
6.57459499,
1.23584103
],
[
3.78409799,
2.80170598,
1.16891698
],
[
0.01513701,
6.78322799,
1.24373
],
[
0.01093698,
2.85282599,
1.24081497
],
[
5.66950123,
2.89852521,
3.62280079
],
[
5.70521122,
-0.87653475,
... | [
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_4961"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7868436002133528730029819 | 7868436002133528730029819706547797087312326925031815378421265225089810211050437654158103814017086332091922798468402961456782473782807127813037990839564470 | 2025-04-16T16:46:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.635948 | [
[
-49.83701812,
-9.0648659,
-71.65284344
],
[
-138.72253056,
6.28689577,
-6.21208405
],
[
63.9380457,
69.12539113,
-50.64265964
],
[
108.32789564,
-14.08141688,
-62.04434875
],
[
-2.3716791,
75.68709578,
54.28600572
],
[
-65.9935396... | [] | null | null | null | null | null | null | 139.003797 | 64.819888 | null | CO_7607644456158083017445194 | 7607644456158083017445194407368939390019952334614860227040083955900185692053038842599894545144700024277049337153473344503520491584954281635863655891419150 | 5416419720455098075385384428471440705328473996863603843452843069929880702070210153251295114407922029300125481565361627659728910050990920586331162357808734 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.53122202,
7.14780598,
2.48890301
],
[
4.59705199,
2.38343201,
2.210314
],
[
1.45447002,
6.55050901,
2.476889
],
[
1.38806997,
2.40442299,
2.48795298
],
[
3.12196501,
4.50197302,
4.646967
],
[
2.927803,
0.23218297,
4.4482... | [
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_229"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7870685349544846702261210 | 7870685349544846702261210772912803471196706347909972664887631319744558098549668316362916095607646671026200560967812918238374980568788039601723693900312006 | 2025-04-16T17:39:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.364808 | [
[
0.00640855,
0.00337911,
-4.13522318
],
[
-1.45102512,
-0.00520527,
-1.07458036
],
[
0.00645753,
0.00339326,
-4.12461672
],
[
-1.45101804,
-0.00298046,
-1.07456648
],
[
0.0138808,
-0.00786382,
-4.25307651
],
[
1.45549568,
-0.00... | [] | null | null | null | null | null | null | 8.408752 | 4.017569 | null | CO_1273072266349234340911787 | 1273072266349234340911787020218207699783893655026229057955569404052531275417508653848544508056609711017842710252797918553190775741460694648803079420130252 | 10963497460344729603828012856559065940751788845613096830073487256552721139322684760172892886093857590345209487063201487706921037977810275084105613550779861 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90142752,
4.75412992,
6.09141807
],
[
3.79869424,
6.65565552,
1.23251033
],
[
1.90144652,
0.95098171,
6.0914224
],
[
3.79869849,
2.85250408,
1.23253781
],
[
-1.90165997,
4.75402462,
5.96712069
],
[
0.00410625,
6.65567592,
... | [
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_7773"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7867197952709904689269839 | 7867197952709904689269839454254078226837209184215362023838784473502148848536638330851619547986235699061322063460657944729312561427466825287332188705935977 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.054442 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-18.80939004,
8.17701034,
7.98516409
],
[
18.80939004,
-8.17701034,
-7.98516409
],
[
18.80902622,
-8.17079064,
7.97757293
],
[
-18.80902622,
8.17079064,
-7.97757293
]
] | [] | null | null | null | null | null | null | 22.009532 | 14.67123 | null | CO_1122817930643653229538003 | 1122817930643653229538003722324834593665167436873642787861896475929933666667649436314659850041451638361145776659441659872423208749898662827221872924099471 | 1658150456004832147912842226168235535441069827865692812738648345849982522452747894403132371866527662524704613931125999442349176917392368261834604990353716 | [
[
2.92596109,
0,
0
],
[
0.45731066,
4.56167684,
0
],
[
-0.00000305,
-0.00005949,
4.59029802
]
] | [
[
1.6916344,
2.28080867,
2.29514901
],
[
0,
0,
0
],
[
1.55210306,
0.88899207,
0.89458147
],
[
1.83116579,
3.67262527,
3.69571651
],
[
0.13953009,
1.39179248,
3.18973141
],
[
0.31777772,
3.16982475,
1.40056656
]
] | [
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_1395"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7871312416509544817392097 | 7871312416509544817392097388009783232599176549362346476246472607950728459732229116828476935708867724608114807472631429925492451855106503517862521437632710 | 2025-04-16T17:24:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.451168 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-262.61336509,
109.28728857,
151.69854121
],
[
262.61336509,
-109.28728857,
-151.69854121
],
[
262.62835829,
-109.32910567,
151.74988719
],
[
-262.62835829,
109.32910567,
-151.74988719
]
] | [] | null | null | null | null | null | null | 322.419814 | 214.92969 | null | CO_3513661125895262337151887 | 3513661125895262337151887185464681037582702711328736316301756098365588791437177327002653534263520572301609842460199335150629569767195924587900035691859164 | 11987404823956000619411641075747292582965046857977528280614745441763875380511532291823872493080028596601477955495570750533661920297244097013246855481538046 | [
[
2.81290925,
0,
0
],
[
1.88776518,
3.98265997,
0
],
[
-0.00001233,
-0.00005922,
4.52920019
]
] | [
[
2.35033095,
1.9913004,
2.2646
],
[
0,
0,
0
],
[
1.77434978,
0.77615028,
0.88267438
],
[
2.92631207,
3.20645052,
3.64652562
],
[
0.57597601,
1.21512622,
3.14727532
],
[
1.31177672,
2.76747446,
1.38192468
]
] | [
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_1269"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7874026388903035967441195 | 787402638890303596744119594995518751472301306975575900957858725116212916652689054789651337424286596609412832817189858553800217647548041768565690190968507 | 2025-04-16T18:21:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,884.793949 | [
[
10.25241595,
-14.32579173,
74.49783141
],
[
-10.25241595,
14.32579173,
-74.49783141
],
[
10.23153203,
14.32598738,
-74.51444069
],
[
-10.23153203,
-14.32598738,
74.51444069
],
[
10.25241595,
-14.32579173,
-74.49783141
],
[
-10.252... | [] | null | null | null | null | null | null | 78.230085 | 73.442844 | null | CO_9773244771706075876514553 | 9773244771706075876514553822541252519882766735840445582495254611030956420531595874535693397163468782482745278240062768527686114970024974168302506820168563 | 6803516297323051725816770853522113663255743212484450566182672482077781629507996811133907629146220131772804909364068807407972571005949102606686945996706318 | [
[
9.08344571,
0,
0
],
[
0.00003041,
4.65473813,
0
],
[
0,
0,
13.72364306
]
] | [
[
3.29233035,
2.75839359,
5.09137369
],
[
5.79114598,
1.89634474,
8.6322695
],
[
7.83389772,
1.8963464,
1.77039308
],
[
1.24957867,
2.75839215,
11.95325033
],
[
3.29231522,
0.4310246,
1.77044811
],
[
5.79116118,
4.22371388,
... | [
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_4028"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7874155563971449034029973 | 7874155563971449034029973061094393772228298367613398579623679391199716294712271840246316805130978074123295466447951712717430266614600813202371361305626241 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.31479 | [
[
-8.44611027,
69.56611082,
35.07313722
],
[
14.29427305,
-7.12572076,
-18.14937025
],
[
46.84341408,
-32.45524324,
-56.33149513
],
[
-42.46628577,
-16.67657956,
34.61140055
],
[
-30.7153328,
-30.0391236,
-60.48178144
],
[
23.268095... | [] | null | null | null | null | null | null | 80.130429 | 42.296688 | null | CO_1051894232423648422356891 | 10518942324236484223568918768245285012504054275551291019131489457425890327265054345673951471837078762323401141758338170136183088243490762079263036838739265 | 2650293932887855145563798949835087670341277902986439280026888264455758610551075029891965197799946693712886773778137129693584648827024522668442436691755716 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
2.03773401,
3.38069702,
3.18359998
],
[
3.47959802,
2.25178297,
5.88169401
],
[
4.47588501,
2.37800498,
1.27617201
],
[
0.65068,
3.09089802,
8.07609999
],
[
1.93977102,
0.59209097,
1.38790402
],
[
2.99650899,
4.992245,
8.0... | [
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_2379"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7873279036940899628599667 | 7873279036940899628599667395924154607373896994304438502303690426775128934824385800941967645240265566273023820375334041194682857822299829331099714201825135 | 2025-04-16T15:09:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.524084 | [
[
-65.51175825,
56.14469305,
21.61805297
],
[
19.16662982,
-37.68344031,
-27.17391622
],
[
61.4423635,
37.76544427,
21.6213763
],
[
-14.75989987,
-0.23686069,
2.61549421
],
[
-55.56926584,
10.26662547,
-4.48970617
],
[
14.71408787,
... | [] | null | null | null | null | null | null | 88.945811 | 36.113753 | null | CO_7852411562348930344877631 | 7852411562348930344877631900240565900239071856913260596155608228230220232534528557011648613925593907151271726255823701660294350955202591402523105566023821 | 1826417581435610941801047775607365742767170305837418109147264699869781517471082657096574964964303838992170072175756057731669217159681645176923162072012792 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47949701,
6.834582,
2.30718
],
[
4.43958302,
2.466085,
2.41484302
],
[
1.46586501,
6.96088602,
2.17467201
],
[
1.45698499,
2.28140198,
2.34999901
],
[
3.01995498,
4.64709602,
0.076572
],
[
2.95821899,
0.11879098,
0.00855... | [
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_144"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7873790308618024182055135 | 7873790308618024182055135862605673876888256896055724269125280097354752661490008769807917357603850729963050835637122894801025083086049309958475709582366849 | 2025-04-16T15:44:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.294738 | [
[
37.41214361,
-6.73204438,
-25.11574276
],
[
3.10290755,
-1.49987337,
-28.1919592
],
[
-53.06093442,
41.53823655,
6.07145778
],
[
2.87435857,
-36.99586192,
10.29167926
],
[
-2.2785299,
-15.46622146,
-23.73758429
],
[
9.29421951,
... | [] | null | null | null | null | null | null | 67.659075 | 32.168107 | null | CO_5970012235724020462529934 | 5970012235724020462529934721825273384485586562884133208371769315132209920234503901310603448955535002305979802307562467879165181871972017031523972367441726 | 9817535251934687904732357218998798092598502257243830638309783021642158786590544017479594999171472749593279685368174019167471434590919153302107189741563891 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.69113001,
6.70487298,
1.29840602
],
[
3.78528001,
2.97566501,
1.26633301
],
[
0.09913601,
6.562128,
1.17181402
],
[
0.02270297,
2.89016902,
1.14025002
],
[
5.70650723,
2.81858923,
3.5998598
],
[
5.73288524,
-1.06533578,
... | [
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_5014"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7872578878563479560259944 | 7872578878563479560259944768649708561380160853156640329247807890442026349856180569475247180174173978877351091063306715828105013416885294766470335541309433 | 2025-04-16T20:52:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.322803 | [
[
-0.00051076,
0.00051076,
0
],
[
0.00051076,
-0.00051076,
0
],
[
-0.01851218,
-0.03416308,
-33.92703337
],
[
0.01851218,
0.03416308,
33.92703337
],
[
-0.03416308,
-0.01851218,
-33.92703337
],
[
0.03416308,
0.01851218,
33.92... | [] | null | null | null | null | null | null | 33.927056 | 22.618278 | null | CO_3927705445980676426891674 | 3927705445980676426891674732270041404963471665026017256221412815570939852116211838836526146262089202953530850676164647196672793513917407072916573719516990 | 12629613979817261409746618882681528318957400891747548348480360971313427354601426432598726001889028658629416935582094626546951617173332414714176360805196878 | [
[
4.1585273,
0,
0
],
[
1.02362824,
4.03057497,
0
],
[
-2.59111564,
-2.01531693,
5.34981529
]
] | [
[
0.76758614,
3.02308557,
1.33745374
],
[
1.82345396,
-1.00782739,
4.01236121
],
[
0.25595067,
1.007638,
0.87144113
],
[
2.33508925,
1.00762009,
4.47837381
],
[
-0.25592095,
-1.00761489,
3.54634861
],
[
2.84696086,
3.02287292,
... | [
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_6701"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1335064461373100698242503 | 13350644613731006982425031056325302205989153462368360190913390112873382365866441836336625289224057788870160616918969772731985240534126445175111268131696786 | 2025-04-16T18:06:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.643698 | [
[
6.49924145,
-27.70444083,
17.57935811
],
[
-6.49924145,
27.70444083,
-17.57935811
],
[
-8.78100379,
-1.42481674,
-2.07965222
],
[
8.78100379,
1.42481674,
2.07965222
],
[
6.49924145,
-27.70444083,
-17.57935811
],
[
-6.49924145,
... | [] | null | null | null | null | null | null | 39.499284 | 22.406563 | null | CO_5850924553804019310788553 | 5850924553804019310788553678851392284244994981246981361523755499467762887001796173420418293389797467636726813146359273467607203613387108762639845410076795 | 7994098695299572531514964819586262356343063272597517188936213541817381142090879785627416728847680837212878434053678021088495824162048262282012888771837254 | [
[
5.49315252,
0,
0
],
[
0.58320959,
5.81721341,
0
],
[
0,
0,
9.84387603
]
] | [
[
2.33661311,
3.44727531,
3.65200788
],
[
3.73974917,
2.36993814,
6.19186848
],
[
4.97508969,
2.36994012,
1.26989098
],
[
1.10127261,
3.44727362,
8.57398555
],
[
2.04500842,
0.53866866,
1.26993047
],
[
4.03135387,
5.27854502,
... | [
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_3166"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1335494455767714819325264 | 1335494455767714819325264637742606660989578901680516558394414847571029584014939172828797218197954155158284517078228544940460248027326018893466385807850253 | 2025-04-16T15:44:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.273707 | [
[
-17.27003649,
52.24349704,
-17.10015145
],
[
-44.69721288,
-57.05036797,
-26.95232846
],
[
21.64447115,
-7.06385921,
33.36937683
],
[
21.06064134,
5.91895184,
-28.17555999
],
[
12.32528873,
-12.58656674,
14.89464929
],
[
15.850515... | [] | null | null | null | null | null | null | 95.697172 | 42.427436 | null | CO_4206622882305672927004897 | 4206622882305672927004897947768341314957176905988875500349283367696606935186208575000449213593108678472372315675264243484373814449233309937327837152218014 | 11476320669990832600986253695689824324973376087772699629711356635955084344147039537542989845422058376124225417591900425005677229381633325377264097192339442 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77921802,
6.49009301,
1.25762101
],
[
3.83221502,
2.87102402,
1.25393
],
[
0.014503,
6.75180799,
1.164131
],
[
-0.01844299,
2.93162202,
1.220361
],
[
5.7250052,
2.90965523,
3.6170008
],
[
5.7390692,
-0.97153879,
3.586083... | [
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_4681"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1335230210609598695873704 | 1335230210609598695873704850171039317088399398950366239228025543961629601924478481324167754057483257237924639221751546323215033850695536886182065048114338 | 2025-04-16T20:16:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,887.734106 | [
[
2.5687377,
4.29997968,
54.82848021
],
[
-2.5687377,
-4.29997968,
-54.82848021
],
[
3.02640273,
-4.29816768,
-54.79845217
],
[
-3.02640273,
4.29816768,
54.79845217
],
[
2.5716202,
4.31567249,
-54.78873417
],
[
-2.5716202,
-4.31... | [] | null | null | null | null | null | null | 66.358374 | 58.033128 | null | CO_5719288065521052966954877 | 5719288065521052966954877183751560809517740098608777414028099532742219309977143622884106267610904514503811993766290949325681037957830102959597999136912174 | 2645030551146488546076697526746155384649054040431347037446658793874402590044335203098466122471181279866143029426557028424516245762758593114318999405166542 | [
[
8.92817307,
0,
0
],
[
0.00002776,
3.16742536,
0
],
[
0,
0,
14.20397032
]
] | [
[
3.23604956,
1.87701323,
5.2695718
],
[
5.69215091,
1.29041183,
8.93439894
],
[
7.6999838,
1.29041285,
1.83235682
],
[
1.22821672,
1.87701233,
12.37161404
],
[
3.23603604,
0.29330061,
1.83241378
],
[
5.69216448,
2.87412456,
... | [
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_4181"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1335314737806066278304027 | 13353147378060662783040278750659466452471758727942396117356359418141377756227141123396668251222666644552001129547322346409007472296251886942839252505291565 | 2025-04-16T20:31:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,930.973951 | [
[
92.71456943,
-31.54129878,
13.00925018
],
[
-92.71456943,
31.54129878,
-13.00925018
],
[
-159.78441736,
9.74555981,
76.5916232
],
[
159.78441736,
-9.74555981,
-76.5916232
],
[
92.71880216,
-31.58034521,
-12.94956445
],
[
-92.71880... | [] | null | null | null | null | null | null | 177.460736 | 115.482881 | null | CO_1055763017567476208201010 | 10557630175674762082010101544250385709641676534356411371926034421565395223389893352703263902709479079558706354200638023688028175309597995370990784995316362 | 7362260302012354381000701757729532878081265237723931822168979169770158808677174042497175388930494168648418714407206703275239747046410113243023716969490001 | [
[
4.69443109,
0,
0
],
[
1.22988112,
4.842556,
0
],
[
0,
0,
8.46944791
]
] | [
[
2.43033195,
2.86969434,
3.14210493
],
[
3.4939804,
1.97286197,
5.32734346
],
[
4.54969881,
1.97286365,
1.09258545
],
[
1.37461356,
2.86969286,
7.37686303
],
[
1.81539149,
0.44841638,
1.09261941
],
[
4.10892088,
4.39414013,
... | [
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_3389"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7888056148678775359741432 | 7888056148678775359741432369456710408573724971129596354072590035084461186855403162421448931268715059555924128146521535854495339092697179720835192855614532 | 2025-04-16T21:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.40527 | [
[
0.01500708,
-0.01500708,
0
],
[
-0.01500708,
0.01500708,
0
],
[
0.01917695,
0.01760985,
-86.04003495
],
[
-0.01917695,
-0.01760985,
86.04003495
],
[
0.01760985,
0.01917695,
-86.04003495
],
[
-0.01760985,
-0.01917695,
86.04... | [] | null | null | null | null | null | null | 86.040039 | 57.3671 | null | CO_4324297632172486360119508 | 4324297632172486360119508897058209897838924888337419571212231101491636958215320900452188799351509896604560035198516562936577703478006553617176603481355093 | 7150356660016369362511444254758973945133263337439306105780820067779543109008822778847798447225941705524377487116882091051049494277764596230595800241257549 | [
[
3.60657792,
0,
0
],
[
1.69720689,
3.18227797,
0
],
[
-2.65192629,
-1.59115932,
4.76306131
]
] | [
[
1.27282007,
2.38683103,
1.19076501
],
[
1.37903832,
-0.7957125,
3.57229571
],
[
0.4243391,
0.79556544,
0.77586367
],
[
2.22751914,
0.79555308,
3.98719711
],
[
-0.42430482,
-0.79554483,
3.15739432
],
[
3.07616298,
2.38666328,
... | [
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_6752"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7886055026298183335291956 | 7886055026298183335291956720319664111504575615616519908195009850817616946116543890814261632877676366738367145576538907395316906111444823323458888577199334 | 2025-04-16T17:11:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,952.986941 | [
[
-3.81747092,
32.67205268,
-57.3126324
],
[
3.81747092,
-32.67205268,
57.3126324
],
[
-3.75721158,
-32.67259827,
57.35162985
],
[
3.75721158,
32.67259827,
-57.35162985
],
[
-3.81747092,
32.67205268,
57.3126324
],
[
3.81747092,
... | [] | null | null | null | null | null | null | 66.112213 | 49.181479 | null | CO_1212334882992072140470705 | 12123348829920721404707057522386420247552922320313137247621388070821267848691567456926672019718403527414979173033891863844767669934648750766605779733390499 | 4249669431317328746694190120482663767556912027559747570222997854913830577500306479055971621219249344995624682751777265773514084575679011656819304044033733 | [
[
5.83307302,
0,
0
],
[
0.00002464,
4.58863534,
0
],
[
0,
0,
9.28715084
]
] | [
[
2.11422304,
2.71922109,
3.44546672
],
[
3.71887468,
1.86941441,
5.84168417
],
[
5.03065881,
1.869416,
1.19807162
],
[
0.80243891,
2.7192197,
8.08907937
],
[
2.11421082,
0.42490352,
1.19810885
],
[
3.7188869,
4.16373213,
8.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3994"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7889466876709376733336861 | 7889466876709376733336861381227788049341789267636774863168189072171327215775953852341808876501012008633841160269399052221625734786645704377349316030398831 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.147215 | [
[
13.95871503,
-41.61830252,
3.60574784
],
[
-9.99205442,
-31.52138004,
5.47902945
],
[
-15.2485516,
7.84690956,
-74.35008991
],
[
-4.20912549,
-10.18049354,
7.85782378
],
[
-33.83701865,
-60.51765856,
-1.64416582
],
[
-10.94114865,... | [] | null | null | null | null | null | null | 113.53107 | 45.686402 | null | CO_1352233250083300731181611 | 1352233250083300731181611075847200171677845929499122357115415527487078981537057444251946804882207470572822122536943594700706002909262602903261645359509533 | 4483719949024574049362533018480895141307394890203019228890422269783156494921421215516826109578845182827558125631284575694646954565830939421726350100157267 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.82085145,
4.97283044,
6.23862962
],
[
4.05783403,
6.87344102,
1.31464298
],
[
1.81499245,
0.84255946,
6.04743962
],
[
3.85573599,
2.85946399,
1.25602898
],
[
-1.93068055,
4.80750943,
6.01445362
],
[
0.18187198,
6.55140899,
... | [
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_7728"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7887165083265583288038773 | 7887165083265583288038773991123632489495695627110903641262760399341863659097331444428158968911182630323590989028444779952314613169292710949856974609892158 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.366708 | [
[
-40.2727822,
-78.43140624,
-19.45100268
],
[
-66.66991675,
42.10856353,
-7.2899597
],
[
50.50740653,
-101.85219694,
22.91296882
],
[
40.1565591,
52.13787333,
34.27151863
],
[
13.21802056,
-8.69726456,
6.49433687
],
[
16.69024348,
... | [] | null | null | null | null | null | null | 115.973584 | 54.299792 | null | CO_1277215448451179902255965 | 12772154484511799022559658192638517649956939631117026338895938251664052982997500364087653153695558634870888914419880244116016484753959826021175224459628495 | 907302383423450932482933658266604160495564025220586696854180339992869278576119003576328298736270394008117870550807571062978869444746485415949065879766302 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.95078501,
6.601956,
1.23187802
],
[
3.74035001,
2.605603,
1.41384101
],
[
0.13378601,
6.89174902,
1.10791798
],
[
-0.09191899,
2.85282001,
1.09623301
],
[
5.70598123,
3.04592621,
3.66404979
],
[
5.76677422,
-0.78134376,
... | [
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_5187"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339852072741135698741069 | 13398520727411356987410694024510341391642010653651347316429205393205449215890676879230859306377991352816766760678814393221205150072080139312791457480384374 | 2025-04-16T19:01:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.331217 | [
[
79.89992909,
-22.15616874,
-16.73492921
],
[
-55.14649859,
11.13534597,
52.74236338
],
[
-105.62283434,
-10.38876051,
19.9974231
],
[
50.95243623,
-17.07459397,
34.93745744
],
[
70.61736558,
-2.0729359,
-17.84589744
],
[
-63.60210... | [] | null | null | null | null | null | null | 123.73665 | 61.626827 | null | CO_5316517205805659479845035 | 5316517205805659479845035309731854304478765236441738348908374805654985360360636710185971547547073214024553745292485293039422445418395218047313827541712024 | 8422781495995473803129366152217497499344271608583967622696892709935224424255112763096956961406454169305180127560377786070812678809877854651165075708184844 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44935402,
7.33852601,
2.16961302
],
[
4.296393,
2.13317202,
2.43999899
],
[
1.69763501,
6.93734399,
2.404688
],
[
1.18918098,
2.47301399,
2.15623399
],
[
2.93939198,
4.54182102,
0.19914099
],
[
3.065267,
8.93943399,
4.54... | [
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_863"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1338552397288634102912132 | 13385523972886341029121329980014590587134379930315807653518367432674517669794921500785127474184150930456012095790643136223259056548916916314220965064819857 | 2025-04-16T17:39:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.05952 | [
[
15.76805723,
-13.77932914,
9.4339361
],
[
-15.76805723,
13.77932914,
-9.4339361
],
[
-21.43880695,
-11.61327233,
13.9619823
],
[
21.43880695,
11.61327233,
-13.9619823
],
[
15.76805723,
-13.77932914,
-9.4339361
],
[
-15.76805723,
... | [] | null | null | null | null | null | null | 28.096752 | 16.011414 | null | CO_4472859982890111928267179 | 4472859982890111928267179207278619807193307807216047718436785793335651763910161156990451393829795573786448446100526328675205784500496470816688524043660474 | 639612749948236530143569003881333528012683146319311295991583466176410996964140823426451508239196452399221356430237653987253885613763100314147599770504949 | [
[
5.13039716,
0,
0
],
[
0.54469575,
5.43305781,
0
],
[
0,
0,
9.19380874
]
] | [
[
2.18230847,
3.21962506,
3.41083755
],
[
3.49278461,
2.2134328,
5.7829715
],
[
4.64654603,
2.21343464,
1.18603025
],
[
1.02854706,
3.21962347,
8.00777896
],
[
1.9099607,
0.5030962,
1.18606713
],
[
3.76513239,
4.92996186,
8.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3157"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1340045986104961406122708 | 13400459861049614061227083885950037565270873817253636195962075170317747907709513798256751342213443953431896844809790928942658537220294797913860986681732999 | 2025-04-16T17:11:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,961.814683 | [
[
-420.44961211,
331.16064217,
250.30079551
],
[
-265.64327292,
105.60740032,
-207.32886396
],
[
-50.55564633,
381.9924408,
-102.12510972
],
[
279.00076544,
-383.2583357,
459.78537595
],
[
513.68193095,
2097.44580768,
1453.3994706
],
[
... | [] | null | null | null | null | null | null | 2,855.675654 | 608.419335 | null | CO_9935368957612594388752885 | 9935368957612594388752885456386776810215059531449087512873304602431773005776969475726429629077507178458970655780796933626353798657893031310765318023634666 | 6721681093038365411172525915104867624008252827686793277604332492897985341452985688030674005888796623858939693289437839996796514781829098336089666210316669 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
6.186063,
5.12648499,
0.77499199
],
[
6.11256425,
1.91277224,
2.43351181
],
[
-1.33553479,
4.30205822,
3.8966668
],
[
0.31625299,
3.46712902,
1.30540799
],
[
-1.45921278,
2.7733542,
4.7866408
],
[
5.11005822,
2.12065021,
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_5715"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339277936263103112790187 | 13392779362631031127901877645464885690205948959321788298324118399122811387628364476575588096990234427561117700875462978961474508990114003086441398724463254 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,927.700676 | [
[
22.96543428,
-82.86547792,
16.48784656
],
[
-22.96543428,
82.86547792,
-16.48784656
],
[
-60.22903882,
-29.29518254,
22.38578141
],
[
60.22903882,
29.29518254,
-22.38578141
],
[
22.96543428,
-82.86547792,
-16.48784656
],
[
-22.965... | [] | null | null | null | null | null | null | 106.632651 | 78.112027 | null | CO_1143361288127067684830206 | 11433612881270676848302061509277578421187894124365092061734105651151967027457874115905486630260006148785172902511250593257554046017338045424341734222414848 | 11378634392340104323701277222169741491056139391627190005297771211417518531126114653774977572750425810406525989649379673763581761920320025473153123929130927 | [
[
6.05528151,
0,
0
],
[
3.03280259,
5.68644328,
0
],
[
0,
0,
11.21496115
]
] | [
[
3.99198434,
3.36978102,
4.16067062
],
[
5.09609992,
2.3166624,
7.05429065
],
[
6.45785701,
2.31666442,
1.44676521
],
[
2.63022744,
3.36977926,
9.76819612
],
[
2.47558328,
0.52655958,
1.4468102
],
[
6.6125011,
5.15988407,
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_3287"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339167738201827793654583 | 13391677382018277936545835360011994963494500886448971366221554868764625191382282568304208941905991827313157357039162941931160330943934231637718272578421226 | 2025-04-16T19:03:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.561884 | [
[
42.46625774,
-64.38075237,
28.68301071
],
[
-42.46625774,
64.38075237,
-28.68301071
],
[
-84.61561005,
-7.21800246,
30.28887841
],
[
84.61561005,
7.21800246,
-30.28887841
],
[
42.4478574,
-64.34861137,
-28.7043145
],
[
-42.4478574... | [] | null | null | null | null | null | null | 90.162726 | 47.351194 | null | CO_6768611935496889299544746 | 6768611935496889299544746890914482685416273827536049448571967174700725591741561728485395340324261476362247684091495369823747128289364162974533799239613893 | 6586044025521812671609594972738096260620751304338591305535844760692988741345296204590523192000549080389517173346146179667630018958340874621170777843657355 | [
[
5.23365987,
0,
0
],
[
1.63431368,
5.32504554,
0
],
[
0,
0,
9.47668453
]
] | [
[
2.86544273,
3.15561708,
3.51578237
],
[
4.00253074,
2.16942858,
5.96090221
],
[
5.179515,
2.16943041,
1.22252206
],
[
1.68845856,
3.15561545,
8.25416263
],
[
2.04828601,
0.4930944,
1.22256005
],
[
4.81968749,
4.83195141,
8... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3575"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1338128260564807256584229 | 13381282605648072565842294936291103644195100442704949639299370084965840917930725938994810919133897853246696618984770523226865241012417345151582842207671321 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.405771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-23.94764232,
-23.94764232
],
[
0,
23.94764232,
23.94764232
],
[
0,
24.01653502,
-24.01653502
],
[
0,
-24.01653502,
24.01653502
]
] | [] | null | null | null | null | null | null | 33.96451 | 22.61053 | null | CO_8212208037673083683995829 | 821220803767308368399582978329303245990956100620489023819480089261024716428537409270856615653864661494891197122942847786975475708915260533401071766704528 | 6051521750409309197274135084392268704868788258316829604569127105158851142046775846263564481114778417814489930343348421562294457191810037177242734813517371 | [
[
3.42666864,
0,
0
],
[
0,
5.36907603,
0
],
[
0,
-0.00006968,
5.36907603
]
] | [
[
1.71333426,
2.68450311,
2.68453795
],
[
0,
0,
0
],
[
1.71333426,
1.04634024,
1.04635382
],
[
1.71333426,
4.32266598,
4.32272208
],
[
0,
1.63813462,
3.73089287
],
[
0,
3.73087161,
1.63818304
]
] | [
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_1910"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1336716061687658774306223 | 13367160616876587743062235667542833645278571126238962506788818616559975021077616893829855012889537915376027049696619255620665355337115851480947959169034190 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.754141 | [
[
-6.88911884,
-32.97832391,
8.10340899
],
[
-20.33343582,
29.36115817,
30.57135545
],
[
2.41141833,
12.03021145,
-26.66069342
],
[
24.33800244,
-8.47007969,
-3.69141091
],
[
-4.12745024,
6.29208008,
-4.79516623
],
[
-8.4685964,
... | [] | null | null | null | null | null | null | 56.056821 | 27.653104 | null | CO_1317017505558197962389042 | 13170175055581979623890421986092272947931063266133856985956065927952587428696404744342299770703111642039455798382773807114289639824800417544907683402699019 | 7118374300572357206342227182315153246999167655497884585251227383532344839727429235452136352676049024843842076834534921788181801927904149406998338006733610 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84878298,
6.699552,
1.16822001
],
[
3.83074798,
2.78350102,
1.16340301
],
[
-0.032197,
6.61989299,
1.23449199
],
[
-0.05779002,
2.85835002,
1.27983
],
[
5.69793324,
2.82785025,
3.68908882
],
[
5.69803124,
-0.93414078,
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_5025"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1336939146917900716141807 | 13369391469179007161418077867282000469957105845651028776936204643329579685580505819017231215796309839940021457862704924001463908508352452659304995586607434 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,923.35798 | [
[
-17.65021003,
57.35173489,
-63.43239992
],
[
17.65021003,
-57.35173489,
63.43239992
],
[
-17.42726496,
-57.38272158,
63.56146815
],
[
17.42726496,
57.38272158,
-63.56146815
],
[
-17.65021003,
57.35173489,
63.43239992
],
[
17.65021... | [] | null | null | null | null | null | null | 154.226461 | 106.602824 | null | CO_4479004476417204518912508 | 4479004476417204518912508877168423925965463247834954749728906423917107875884120641815163430909790930097921277530968863374131504294179606854829963093095012 | 728285493774350977812935846471481316926183841585403613894766383122734021696141863224440150019154356945144418723678713722663593567957520493804248456621806 | [
[
6.39205424,
0,
0
],
[
0.00002249,
3.66319628,
0
],
[
0,
0,
9.67064381
]
] | [
[
2.31682563,
2.17080684,
3.58774001
],
[
4.07525125,
1.49238974,
6.0829042
],
[
5.51274321,
1.49239104,
1.24754349
],
[
0.87933367,
2.17080564,
8.42310083
],
[
2.31681449,
0.33920875,
1.24758225
],
[
4.0752624,
3.32398793,
... | [
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_4327"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1337583039731365706728876 | 13375830397313657067288768299940025008361466692461338156758911634199458326255654974740824553880105545332606410683804665135178677249088593463035278529516916 | 2025-04-16T18:44:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.955798 | [
[
23.81860184,
18.68549197,
-16.07647652
],
[
-13.07120969,
1.62004946,
19.63881213
],
[
-21.6264417,
11.9767457,
-64.36531862
],
[
-22.47313051,
25.51197973,
25.94514363
],
[
17.74985867,
-0.79860329,
-33.56087342
],
[
26.70788368,... | [] | null | null | null | null | null | null | 68.949544 | 37.07821 | null | CO_3701949380507375569432534 | 3701949380507375569432534282043942632412024603021134766152233733546227753415294133973193196206260507957012771745740022834460301038467580704640058744252766 | 7461080652689844610773388937958503961613711406664221272697001552299364543420603911433168136140607767014173452128102752106329903770582132363158126948103480 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.84258301,
3.40218098,
3.285989
],
[
3.60688902,
2.25097101,
5.82949803
],
[
4.40266698,
2.21949999,
1.352236
],
[
0.81973699,
3.216434,
8.14275499
],
[
1.80111901,
0.53833302,
1.25014702
],
[
3.18601498,
5.01370801,
7.96... | [
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_2140"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1337518315504366185234006 | 13375183155043661852340065936730394477143304033745804228024711532664194591267303196059566239389395957099712118896958127904830292246357648400003791684762109 | 2025-04-16T16:33:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.928476 | [
[
-19.25968106,
68.41072299,
-7.21862506
],
[
-6.98864177,
50.68380516,
33.27993573
],
[
-4.15961247,
16.21674578,
-89.7934753
],
[
37.96668662,
-41.26981527,
23.84169669
],
[
27.65492781,
-41.54013971,
59.31272941
],
[
9.71102584,
... | [] | null | null | null | null | null | null | 99.981556 | 43.469163 | null | CO_1098467361050711345843379 | 1098467361050711345843379765179725784534143706120131717928369421193410124733466780150411923459727546339540737469806003868818393219859541367015539562396776 | 6585532786501316015274863544876022276269741582201478182550758743510211657015542640020571850563633517781910453489490828832845758131583021509653862561591973 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.76821546,
4.62976546,
6.10191562
],
[
3.841089,
6.56591998,
1.13810299
],
[
1.93108547,
0.63278243,
6.21591162
],
[
3.87589601,
2.74165902,
1.182215
],
[
-2.11893054,
4.78177046,
5.92094261
],
[
-0.06688599,
6.67006301,
... | [
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_7551"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1337856481997757175312567 | 13378564819977571753125675363183744338318842958688231214296819098153354202065680509343344523977542453545032655259501361109683402983476328733604178797742982 | 2025-04-16T17:30:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.734058 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-15.55208754,
7.09840025,
3.12179061
],
[
15.55208754,
-7.09840025,
-3.12179061
],
[
15.55429139,
-7.10729239,
3.12922096
],
[
-15.55429139,
7.10729239,
-3.12922096
]
] | [] | null | null | null | null | null | null | 17.385097 | 11.587751 | null | CO_3613911281755538563915515 | 3613911281755538563915515469704103053873330364253654974738038078188017105898457545913916605290770117711720021769375901526399530019985693171369068160956949 | 1817185908449226190542373562325907319681781407192681360881477321060860271550959829545461154192353868050241161639326708249028943481933860917314801514279593 | [
[
3.0795981,
0,
0
],
[
1.18775857,
4.67679868,
0
],
[
-0.00000764,
-0.00006323,
4.86400714
]
] | [
[
2.13367439,
2.33836763,
2.43200363
],
[
0,
0,
0
],
[
1.77127412,
0.9114268,
0.94792338
],
[
2.49607461,
3.76530846,
3.91608387
],
[
0.36239703,
1.42691524,
3.37992798
],
[
0.82535378,
3.24982011,
1.48407927
]
] | [
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_1106"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1338387376626287220196129 | 13383873766262872201961297921131029969236774147680642253118216886188981889803695746721591021282822816469532390394957631857884474906617895913535218827787417 | 2025-04-16T16:24:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.8105 | [
[
-17.13805065,
-14.79736532,
92.22355983
],
[
-7.9751522,
-21.94321461,
-66.81923243
],
[
14.91097177,
-47.65190328,
-27.01104165
],
[
-26.49488737,
16.43429673,
-6.21062171
],
[
-18.368943,
13.91156695,
-23.75275954
],
[
11.547436... | [] | null | null | null | null | null | null | 96.046169 | 45.004465 | null | CO_3614504769326011045553402 | 3614504769326011045553402351165385193313169139019235437468699815121880948821405250625762723277431776217874931714344659926724711824049588185172767563908644 | 11086967967690775199598782075029796294110684348694492521629041481045082227994421292340734209184556507825018413350481109520800638448914698301056007358917174 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.91047503,
3.24025898,
3.33525302
],
[
3.29842101,
2.366232,
5.87354701
],
[
4.37559703,
2.06903801,
1.55641899
],
[
0.94019298,
3.29135602,
7.88540498
],
[
1.98977599,
0.25532099,
1.31177098
],
[
3.24775102,
5.22550898,
... | [
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_2703"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339669509431831660487315 | 13396695094318316604873154971687223112854619529361950655730239122019509869999411002472766128108905867016966700158335477309814483394412604492413763248540220 | 2025-04-16T18:35:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.513447 | [
[
-6.42545098,
13.94002081,
36.57081381
],
[
-31.2138073,
25.39063545,
7.55106982
],
[
-30.92565641,
-22.18712768,
0.44397308
],
[
1.03252543,
-59.08637721,
43.97703144
],
[
-9.17733872,
3.66261419,
-3.57036759
],
[
37.82687207,
... | [] | null | null | null | null | null | null | 102.250408 | 39.468711 | null | CO_1292554673906957495278361 | 1292554673906957495278361265486740255906231265909716689109499950584722920975262587425376258350345823466934084568812749381882502673517520447222351005009926 | 542140479064468893391635351451021228993204677705923085237738416842025277591761514989228171761229799305256976996917811359611526342190456930729424135030078 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.46333102,
6.98890802,
6.885351
],
[
4.48485699,
6.857164,
2.263039
],
[
4.50798601,
2.35178599,
6.96797599
],
[
4.33833199,
2.61076999,
2.13250902
],
[
1.44897902,
6.96288298,
7.05037201
],
[
1.46947098,
6.98828698,
2.16... | [
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_7274"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1337662643995145495366947 | 13376626439951454953669475779789999524502547373193786405082216471414603706181029736043810278448692650495594341317165323680299310944483061146284451751842822 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.290488 | [
[
-2.7999874,
7.82459813,
-14.19468727
],
[
2.7999874,
-7.82459813,
14.19468727
],
[
-2.73572608,
-7.82724988,
14.20783336
],
[
2.73572608,
7.82724988,
-14.20783336
],
[
-2.80335971,
7.57999253,
14.19344888
],
[
2.80335971,
-7.5... | [] | null | null | null | null | null | null | 16.450306 | 12.528813 | null | CO_2635632896983093291026175 | 2635632896983093291026175586861734540571840113659736170446792911503030938364899740672324196506500892679231415479848131300997041960635262933862748031888773 | 4819850848396124735051932761547894670821404116638452197392591324879655673102089853532169805294991518033447441298432920824815587034510117632849653221887874 | [
[
5.46171299,
0,
0
],
[
0.00002718,
5.25930323,
0
],
[
0,
0,
9.33310887
]
] | [
[
1.9796244,
3.11665818,
3.46251691
],
[
3.48211577,
2.14264495,
5.87059229
],
[
4.71038571,
2.14264676,
1.20400041
],
[
0.75135451,
3.11665663,
8.12910894
],
[
1.97961087,
0.48700667,
1.20403785
],
[
3.48212936,
4.77229662,
... | [
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_3820"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1338826736878329788745636 | 1338826736878329788745636919668348477216621020817817230396676925479851707421573435538205499042354939519070395568552077274220652942393779545794864223247258 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.416757 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-297.10950093,
122.7926064,
167.96209248
],
[
297.10950093,
-122.7926064,
-167.96209248
],
[
297.09165325,
-122.80579439,
167.96122498
],
[
-297.09165325,
122.80579439,
-167.96122498
]
] | [] | null | null | null | null | null | null | 362.716617 | 241.807559 | null | CO_7432888656410449631201587 | 7432888656410449631201587086851197457618700217232386272098146324796325251674140026650614429957124723796618167744600899582431930413007923531679262596157090 | 6326838004841614478514753616362533251305154756299218604908916865981351436028526973316600231688207557305275749378058353170112757468733372891229285153723862 | [
[
2.72301047,
0,
0
],
[
1.64098051,
3.93835295,
0
],
[
-0.00001046,
-0.00005669,
4.35801612
]
] | [
[
2.18199018,
1.969148,
2.17900801
],
[
0,
0,
0
],
[
1.68130606,
0.76751584,
0.84931313
],
[
2.68267431,
3.17078016,
3.50870284
],
[
0.50067964,
1.20160928,
3.0283221
],
[
1.14029039,
2.73668689,
1.32969392
]
] | [
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_1070"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1338823784734192470426137 | 13388237847341924704261376811640896872098049704822220514612226156677813654930688759239958198039831182830968315678596479570316007072535044146727425307024956 | 2025-04-16T17:41:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,037.27628 | [
[
33.49925678,
11.84790115,
12.87654379
],
[
31.3851544,
-4.68207734,
-32.62053173
],
[
-5.77532416,
-12.72166583,
-3.87264391
],
[
62.94845658,
4.72407648,
-33.71912342
],
[
-21.93984938,
42.10954286,
13.9326819
],
[
-19.7688529,
... | [] | null | null | null | null | null | null | 78.48462 | 37.371126 | null | CO_6865675263065565722480312 | 6865675263065565722480312157535271201898640238764149871259870900935322382136612477219562972988095971413340105072135800644314277719584049693643701331663224 | 3777732883560127270010680094406893119745354328015604029819920356657153484204195073287879608879036451262909159912303448551744996794720928467570083846136068 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.92228944,
4.74947144,
6.22867765
],
[
3.80893101,
6.90038598,
1.35828798
],
[
1.88946944,
0.79093843,
6.07182565
],
[
3.63433501,
2.82867598,
1.28202502
],
[
-1.82993853,
4.58891245,
6.11813564
],
[
0.06951002,
6.596273,
... | [
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_7666"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1336068211095122452055929 | 13360682110951224520559297078238093218459065689104899585260401097539596780844146179393968320621155163604245700624598225359993813964223090204135228968647466 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.309783 | [
[
12.3433394,
-45.43425532,
23.50972785
],
[
-12.3433394,
45.43425532,
-23.50972785
],
[
-24.13540986,
-11.23007615,
6.61581421
],
[
24.13540986,
11.23007615,
-6.61581421
],
[
12.3433394,
-45.43425532,
-23.50972785
],
[
-12.3433394,... | [] | null | null | null | null | null | null | 52.624489 | 34.67074 | null | CO_6242114326965264223991063 | 6242114326965264223991063739999291069197904137907370379237214441748703846968382725010943417063280752620180206902501722917099006865993390770217514693613783 | 6061531685559736161600646626261708512309394465998325984120863403524478741231854798664107047975184436628600795370900258972326876655566127132571052503344888 | [
[
5.51366395,
0,
0
],
[
1.1620497,
5.75199784,
0
],
[
0,
0,
9.91845083
]
] | [
[
2.68706748,
3.40862859,
3.67967464
],
[
3.9886459,
2.34336938,
6.23877658
],
[
5.22859932,
2.34337145,
1.27951134
],
[
1.44711409,
3.40862675,
8.63893999
],
[
2.10604276,
0.53262989,
1.27955111
],
[
4.56967064,
5.21936826,
... | [
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_3004"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7911460720548366426017535 | 7911460720548366426017535079148924475682771620565357286452240661539315471524847196340952713872631110834298778208486421112975324247613113131962533389829322 | 2025-04-16T17:55:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.426166 | [
[
-0.03777321,
0.03777321,
0
],
[
0.03777321,
-0.03777321,
0
],
[
-0.00841648,
-0.06936155,
-34.95814571
],
[
0.00841648,
0.06936155,
34.95814571
],
[
-0.06936155,
-0.00841648,
-34.95814571
],
[
0.06936155,
0.00841648,
34.95... | [] | null | null | null | null | null | null | 34.958216 | 23.323283 | null | CO_5176934731508221283740153 | 5176934731508221283740153256323691458838847837561902993892665657724502234521736445987161868838368678161126707361665482300103701308296296557786248331363252 | 9467135533301720578589485613655223879879170506793908626418468405100137586812917030070402498916349246483746813861978022749004792040855910297917434650013280 | [
[
4.46869915,
0,
0
],
[
-0.00000995,
4.46869915,
0
],
[
-2.23438462,
-2.23438959,
5.70305397
]
] | [
[
-0.00019679,
3.35169362,
1.42576334
],
[
2.23450124,
-1.11738419,
4.27729026
],
[
0.00004464,
1.1171672,
0.92898083
],
[
2.23425969,
1.11714211,
4.77407283
],
[
-0.00002524,
-1.1171478,
3.78050775
],
[
2.23432951,
3.35145704,
... | [
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_7210"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7908271969398468308812391 | 790827196939846830881239171679023500943608364097956237147308183250536952982283020664190817019916292986733476779521904243142708318226431768994391052833530 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.098425 | [
[
45.66240564,
-13.31847384,
-4.37444881
],
[
-37.04095337,
49.46892018,
28.56109962
],
[
-39.01579358,
-1.31008402,
27.47800482
],
[
61.5302024,
1.02294049,
18.49993535
],
[
21.36095191,
-36.05781497,
3.10950522
],
[
-14.54377616,
... | [] | null | null | null | null | null | null | 86.040739 | 47.274971 | null | CO_4336212402137899434394222 | 4336212402137899434394222529117565644522713431275098001226182114660845648948306582688367842645379927379450589667051834466434718988205647311772644160826704 | 1876697966960297260183169058570664948792792385735634806979654727611774439663930716733095281155407543336090733404001841259364845349615400847884932441113947 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87373501,
6.57666699,
1.25426999
],
[
3.58181099,
2.62254699,
1.32305399
],
[
0.28984398,
6.648987,
1.079091
],
[
-0.15459802,
2.91097198,
1.06893402
],
[
5.75847625,
3.04374123,
3.52693679
],
[
5.75658825,
-0.86801278,
... | [
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_5189"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7915958755412063165332028 | 7915958755412063165332028744021151641397895396547359082990868744354232257695508518029400138645206620298345629999117263445567115372133429012046930971924141 | 2025-04-16T19:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,900.141486 | [
[
14.64189987,
-16.49784456,
58.38926967
],
[
-14.64189987,
16.49784456,
-58.38926967
],
[
14.61057031,
16.50712147,
-58.43862894
],
[
-14.61057031,
-16.50712147,
58.43862894
],
[
14.6570958,
-17.59727572,
-58.40107968
],
[
-14.6570... | [] | null | null | null | null | null | null | 70.023071 | 64.992778 | null | CO_5843648726337834329145757 | 5843648726337834329145757414578813453838194795227367751773020057203243174366903057308752932408380141528598676075625215619439946234581396952304450867889528 | 7313849858214543153786851988734387739070822399946486027945684451454880786777635995448692068906937340144599659578557013339670822915753417876578905986013719 | [
[
8.21650744,
0,
0
],
[
0.000031,
5.24690896,
0
],
[
0,
0,
12.54889926
]
] | [
[
2.97810689,
3.10931337,
4.65555215
],
[
5.23843101,
2.13759552,
7.89334725
],
[
7.08621924,
2.13759729,
1.61884742
],
[
1.13031873,
3.1093118,
10.93005205
],
[
2.97809166,
0.48585896,
1.61889776
],
[
5.23844625,
4.76105007,
... | [
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_3914"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7909098341268715206847420 | 7909098341268715206847420889337067985714961732722421181142777820974247476061361302307926998234368786117212129424662064947220497404825155078649821979937598 | 2025-04-16T17:38:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.949976 | [
[
14.33524361,
9.87901478,
2.00700952
],
[
45.88601521,
-6.84588866,
8.25867852
],
[
-5.71232218,
-0.9933111,
2.89959414
],
[
-33.54616703,
8.41104459,
1.06151835
],
[
7.01320576,
-14.17753947,
-12.85624736
],
[
21.57149946,
9.5... | [] | null | null | null | null | null | null | 59.780673 | 27.992173 | null | CO_6701357426228008021734594 | 6701357426228008021734594021579300272604601149496530189990102679180549466254980237151554496699707646905625620380721446915696918063637195791243071890857877 | 3631898354281932473820459812982420236314573616377983487179342302061920273791564746807449114874347482904940340032322568352227089772072007335869814919293315 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.552534,
7.05765,
2.26393198
],
[
4.34197998,
2.29021199,
2.32127998
],
[
1.49459801,
7.05064999,
2.25264903
],
[
1.40330202,
2.28545997,
2.33047502
],
[
2.98311303,
4.499633,
0.13577799
],
[
2.90554601,
9.26175802,
4.595... | [
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_979"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7909319353895968044536341 | 7909319353895968044536341130717302971006164462008214534856320603612658326873409273699076295097452625312746755728954296058663466921841543415461253735601403 | 2025-04-16T18:06:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.931181 | [
[
-6.23902686,
-4.72519569,
-0.29957586
],
[
11.05649717,
-9.65394288,
-2.84032828
],
[
9.60859973,
9.66871921,
37.6249859
],
[
-18.30077794,
-1.09405827,
20.08121103
],
[
-9.96330668,
-22.91769136,
-11.4656775
],
[
-12.73651209,
... | [] | null | null | null | null | null | null | 58.782703 | 26.032217 | null | CO_2320876349561958025495148 | 2320876349561958025495148587903769380238052198299180878404258211462750762760818659067578425699185053755038072644370988539698559919418129150855550501206423 | 10742052006236257852090281936868156605294194793165820435306370183677189667337555436862586707899343918367017699720332225189526852059611193973323689308214494 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.565606,
7.11729002,
2.24485398
],
[
4.44049898,
2.28918999,
2.41083498
],
[
1.39964001,
7.02308102,
2.124136
],
[
1.47185302,
2.26478899,
2.293145
],
[
2.98344598,
4.43722501,
0.21557099
],
[
2.94150001,
9.25858597,
4.61... | [
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_998"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7916895952184971985399546 | 7916895952184971985399546629851834899218158931306149498604197044809471635900242844218908920441920176932848200560423731237312968219316166779257684956247293 | 2025-04-16T18:44:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.803501 | [
[
-73.24987479,
41.91940358,
45.74782382
],
[
26.33432142,
-40.8382748,
-24.37341806
],
[
108.0073798,
-9.38312183,
-14.78288995
],
[
-34.29498437,
15.6211552,
21.89895584
],
[
43.66780778,
-15.27002329,
-11.76153139
],
[
-17.395291... | [] | null | null | null | null | null | null | 109.417416 | 51.415248 | null | CO_1155274586926308922170629 | 11552745869263089221706297505491348007290341749318323273668243445514124132378214308752499164596252420985119732216146971565279535322915182826144364109561262 | 3026147707839614013532415823058165950209016521668054590480856648249869633387239117145328884654956272541829848738848461592622482089677760546294917540739041 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.92352402,
6.75509698,
1.06862101
],
[
3.82205402,
2.98136103,
1.24349298
],
[
-0.14865901,
6.60094299,
1.23651599
],
[
0.05030502,
2.71153101,
1.252432
],
[
5.60484424,
2.7419162,
3.72477484
],
[
5.7168962,
-1.01457477,
... | [
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_4717"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7916600101142225094430420 | 7916600101142225094430420236866219816375921122345397821372663120070044518382960553500860948967067719862225385521813747277418832834759093979864375787548350 | 2025-04-16T19:57:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.635931 | [
[
4.02013371,
46.22423886,
20.91434122
],
[
39.30733773,
14.70415326,
-22.38340967
],
[
27.34762799,
18.40480625,
-72.05243204
],
[
-24.1131055,
3.73478831,
25.26717113
],
[
2.13086541,
-33.66945638,
-46.76941408
],
[
34.61759223,
... | [] | null | null | null | null | null | null | 87.030722 | 46.807895 | null | CO_7150274618750941760460766 | 7150274618750941760460766291738486205034939473621291912655807871757254814693144632076785390955485028182884467078114854511741331571111280828806462212751172 | 13258142145921532123743026055748629647354367989665818483439840150198072431840451473247006954605447174362694118484211799586631146468011788401028061330139120 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85460698,
3.35437399,
3.26711399
],
[
3.47119702,
2.24740202,
5.99469298
],
[
4.398631,
2.20610101,
1.32325301
],
[
0.74725098,
3.250433,
8.120915
],
[
1.874827,
0.62086102,
1.20331202
],
[
3.23596598,
5.03043699,
7.9342... | [
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_2078"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7913673218669398908550774 | 7913673218669398908550774915131886896490197567411936071234341448474255321474451162999192506957202126290471498292111799811209668978144025855996438554770556 | 2025-04-16T18:14:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.228226 | [
[
-0.58153507,
-19.13436963,
-1.40108515
],
[
-25.28748851,
13.31151262,
-45.4083128
],
[
4.4166017,
59.61108811,
36.94526453
],
[
5.10154929,
-47.76182938,
33.40759795
],
[
45.06666813,
-5.37522481,
-14.93494799
],
[
39.95053816,
... | [] | null | null | null | null | null | null | 70.270483 | 38.255183 | null | CO_5558389378362656604016876 | 555838937836265660401687697126845340607388377199418432603503681204076121551523221752812483576145348202137520669916022473971806211135479757049093495405719 | 11143514756680885427594221385424712376700195095870111394615948554176750136001442365796855612780439253491022500919830387943386774458436007979868829911627119 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77109198,
6.63255202,
1.24302699
],
[
3.82324398,
2.84499898,
1.23845098
],
[
0.00718998,
6.604059,
1.18233501
],
[
0.00799798,
2.959222,
1.14949602
],
[
5.71574524,
2.8921492,
3.62541879
],
[
5.67647822,
-0.97290878,
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_4850"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7913631411031530846213421 | 7913631411031530846213421627262792653342797888820576097630145206749060403453290572312421747684689784506983279057870443888885183174613609782574298038254699 | 2025-04-16T17:59:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -78,964.695032 | [
[
-0.97014632,
-1.44279041,
2.55342993
],
[
4.67720786,
-0.31493288,
2.13690334
],
[
-0.8644807,
2.88718275,
-1.85985551
],
[
-0.77459877,
-0.01618261,
0.22472224
],
[
1.53705174,
0.80450817,
-1.89624339
],
[
-0.53324629,
-3.952... | [] | null | null | null | null | null | null | 8.095972 | 3.160056 | null | CO_5518642578015302857508308 | 5518642578015302857508308928825886716935364731488306409094354371709007364288449599519591261050333210953310830116339705132621883481512243283007234564619042 | 3140231752329008606205776571621165319641620394373130178491749348916402640629202887874564728601137940694896175074722109227184435269567036648006350990226617 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.17142643,
8.69575368,
3.26966449
],
[
7.0307667,
3.30580714,
3.4230464
],
[
1.82366193,
8.75929805,
3.47633378
],
[
1.83999969,
3.40450848,
3.50646703
],
[
8.35441322,
7.68972355,
5.76245477
],
[
8.52260754,
2.22777454,
... | [
true,
true,
true
] | O62Ti32 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 94 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7505"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7919674178961792159535980 | 7919674178961792159535980054451325196033570621497564582891035843366442896594599038159793251710341971085306607720591363967290685340591603339377063382766642 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,951.246878 | [
[
2.34694014,
-24.10559843,
16.47039072
],
[
-2.34694014,
24.10559843,
-16.47039072
],
[
-1.46688555,
9.28499839,
-10.07109914
],
[
1.46688555,
-9.28499839,
10.07109914
],
[
2.34694014,
-24.10559843,
-16.47039072
],
[
-2.34694014,
... | [] | null | null | null | null | null | null | 43.714264 | 25.131723 | null | CO_4889101752598133865696096 | 4889101752598133865696096832126714147284589213240329614482882566434964250480248241366817274069943885073701771442480656132441995719937775649229433362909110 | 1191891916683306028559830759911775377409957198640062410766370018494153707149645196521670507695133206884357971038789362763112024940335463907159485902255392 | [
[
5.66922074,
0,
0
],
[
0.3015309,
6.02622618,
0
],
[
0,
0,
10.14983131
]
] | [
[
2.2335067,
3.5711359,
3.76551502
],
[
3.7372447,
2.45509005,
6.3843164
],
[
5.01218062,
2.45509211,
1.30936013
],
[
0.95857084,
3.57113408,
8.84047141
],
[
2.08274137,
0.55802304,
1.30940081
],
[
3.88801004,
5.46820308,
8.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3679"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7917253499556407512408921 | 7917253499556407512408921590658718329624120213357537134940764964507957582403598375422570649074245834403909316883669239619015457735338462523607013335819758 | 2025-04-16T16:29:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.372133 | [
[
48.6870244,
-0.36827971,
-14.94137777
],
[
-27.72555578,
1.70428503,
6.53448891
],
[
-55.56539692,
6.53013019,
-6.25318032
],
[
26.15659379,
-0.10342667,
-11.67705773
],
[
-13.45229971,
-34.69450276,
0.34505915
],
[
-41.13207859,
... | [] | null | null | null | null | null | null | 63.432912 | 37.180416 | null | CO_7048735988138993574874878 | 7048735988138993574874878384612385564187925595602339823038187427124132647301397006148875059873384673482534413015322659773059916366941948830347915663551187 | 8837514307584342907814197543251916602841248619589014225464635057774834772366013836495577952650617168514447082961479828769151941103228438794429977045586810 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.41144799,
6.972989,
2.34083499
],
[
4.45709699,
2.40195898,
2.28778502
],
[
1.515415,
6.98405901,
2.30320498
],
[
1.49285601,
2.28167699,
2.42581498
],
[
2.954804,
4.67332702,
0.007144
],
[
2.97166099,
9.250113,
0.072053... | [
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_84"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7918427515246239245446437 | 7918427515246239245446437012257763289313999592174295877378687797012337325184852043253000272626277034344323410297119706798979062829408694759454380560981397 | 2025-04-16T18:09:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,922.028058 | [
[
1.22478476,
-24.49827451,
17.35937963
],
[
-1.22478476,
24.49827451,
-17.35937963
],
[
1.2194535,
24.51651403,
-17.35956848
],
[
-1.2194535,
-24.51651403,
17.35956848
],
[
1.22478476,
-24.49827451,
-17.35937963
],
[
-1.22478476,
... | [] | null | null | null | null | null | null | 52.185861 | 33.426715 | null | CO_1405994939057821536720448 | 1405994939057821536720448628707177789395495903439426690686310972753271386454603533491535572179372019539257847656244381572826757327692726007607842504243296 | 8625580887829065947885069283811883786318937639843396622016341415930799648713644563872438107436699626598747771532648439457810654860452940459962304743037454 | [
[
6.31441806,
0,
0
],
[
0.00003461,
6.72045032,
0
],
[
0,
0,
11.30141986
]
] | [
[
2.28869335,
3.98253264,
4.19274624
],
[
4.02575931,
2.73791774,
7.10867394
],
[
5.44579183,
2.73792005,
1.45791869
],
[
0.86866083,
3.98253059,
9.84350162
],
[
2.28867617,
0.62230761,
1.45796401
],
[
4.02577649,
6.09814297,
... | [
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_4626"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7918975750197180470016004 | 7918975750197180470016004446478056179660241021730961034690174807273919666755654103244247430723434106583777610035990970471973065445081447561043637930897457 | 2025-04-16T18:04:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.653395 | [
[
-64.11109978,
26.22874696,
-20.74750658
],
[
59.27807653,
-30.27350751,
14.32185261
],
[
56.83967348,
-42.49380954,
25.64641432
],
[
-11.90506112,
32.76309572,
-23.66412988
],
[
-25.55432173,
-26.77302638,
-13.34559162
],
[
-10.66... | [] | null | null | null | null | null | null | 86.506938 | 51.708714 | null | CO_1463009061344770088576474 | 1463009061344770088576474250042376868814436470932221927919102400666698971075323375464042391561079492353531267631568112758922123741566742854011766320739581 | 8741432009439630551047697367082203224243510518301257463112247367664112795998911814718027746271092280822930987684665829378677963555850069818236556172993277 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70109802,
6.57601499,
1.36169398
],
[
3.70254701,
3.00095699,
1.248032
],
[
-0.12547502,
6.62297,
1.11027801
],
[
0.08443002,
2.760927,
1.148723
],
[
5.79862323,
2.91118625,
3.57976979
],
[
5.81858523,
-1.03199078,
3.610... | [
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_4658"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7926379229668183528583593 | 7926379229668183528583593854599383540194885673072676876252538934086876409223270422344982971255110157001860862028395626590604068689687747698850779804953632 | 2025-04-16T18:44:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,940.306236 | [
[
12.39251663,
-70.68911983,
25.25050606
],
[
-12.39251663,
70.68911983,
-25.25050606
],
[
-36.55300124,
-21.28350939,
11.15960928
],
[
36.55300124,
21.28350939,
-11.15960928
],
[
12.39251663,
-70.68911983,
-25.25050606
],
[
-12.392... | [] | null | null | null | null | null | null | 76.079657 | 59.23459 | null | CO_6358654472275942971941855 | 6358654472275942971941855402038569366827911421380273181915999706148224716979664129417737007748826424368236345598279526780444247271655270754418745824590002 | 4532106972348009518822058512662504310209139984355995857395168996996703832163404837868354940126581903039396366456922684530431874142063011431281742298657283 | [
[
5.83239834,
0,
0
],
[
2.10807209,
5.83851815,
0
],
[
0,
0,
10.60728775
]
] | [
[
3.36320553,
3.45990036,
3.93522812
],
[
4.57726511,
2.37861764,
6.67205975
],
[
5.88889827,
2.37861962,
1.36837346
],
[
2.0515724,
3.45989855,
9.23891452
],
[
2.30916963,
0.54064144,
1.36841599
],
[
5.63130103,
5.29787668,
... | [
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_3607"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7925936653480290584140464 | 7925936653480290584140464308191443848480294721752065671712752561665498231055563123910577729204995598429309841649981343406043066906425248232975631395195164 | 2025-04-16T15:42:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.873504 | [
[
25.55676341,
8.47768473,
4.87313311
],
[
-19.01758,
-15.96429731,
-2.3599812
],
[
-22.16671234,
1.52538894,
-13.5475967
],
[
21.14229563,
-17.1252545,
-4.00439192
],
[
7.93558793,
-14.31432458,
19.93461704
],
[
5.74279104,
18.... | [] | null | null | null | null | null | null | 66.423729 | 30.084291 | null | CO_7103272260896585753925249 | 710327226089658575392524918438075236750802109093946340617109519566836028399908983586586605774229539944540771173835633629726068984196583900799778227090588 | 7530725683926050488976482239216894744204542760055368478541931979468948104248875750726713732368875939225617335314449740860399513229811387925195448330779593 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.50977299,
6.92524498,
2.261726
],
[
4.45189502,
2.279742,
2.37607898
],
[
1.54525398,
7.07104501,
2.28718499
],
[
1.38879601,
2.37767202,
2.30179001
],
[
2.93005401,
4.505268,
0.10397201
],
[
2.96963102,
9.287167,
4.5150... | [
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_910"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7902953833108887035191673 | 7902953833108887035191673800000016083409324837694581728308619061847739746340816708141550082769600181848395762654007908284657674580707182886651007933075339 | 2025-04-16T20:40:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.48046 | [
[
13.09379378,
-55.78760728,
16.36671915
],
[
-8.81000351,
70.22396894,
19.85109468
],
[
-23.55352485,
-11.53955887,
22.21339184
],
[
8.34113038,
-11.42824715,
-2.69241181
],
[
-54.07426195,
33.14673273,
-32.98161213
],
[
45.2388337... | [] | null | null | null | null | null | null | 83.778222 | 40.630994 | null | CO_8890845485548725394205717 | 889084548554872539420571755778783411021791583518940675140779873561652314887956270481853985175695101466898912402315351979046972196076797272755918015521512 | 6783910853231848519380975094323500117656408536333713308608637730551301779088825604153509533856312491048188534786176093367935135851256560786919386426927447 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.773091,
6.64758399,
1.05502698
],
[
3.67569201,
2.64086102,
1.33407802
],
[
0.090256,
7.007163,
1.078878
],
[
-0.24434998,
3.00629898,
1.41224501
],
[
5.59617621,
2.93712821,
3.76473883
],
[
5.86549123,
-0.82991376,
3.51... | [
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_5454"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7903962860196579522134405 | 7903962860196579522134405529838912439770221245347089539872206330610356125604951269104610118858384994256591351728402916276330591589201452280960088747019032 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.255646 | [
[
20.6496909,
1.83333938,
-5.77511409
],
[
-41.07596109,
2.49603187,
5.0175374
],
[
-19.8490239,
23.07503194,
9.11779313
],
[
28.22039946,
-27.45401417,
-26.88205016
],
[
10.24714783,
-48.90364472,
9.98955669
],
[
16.73101811,
4... | [] | null | null | null | null | null | null | 56.489989 | 30.969353 | null | CO_1161829487326215725203252 | 11618294873262157252032524187577552993637085375114273473219888154527571704846560244980368659503309217218470287858084117314131634622325465324277858863274173 | 7724191154840829897026276408586498559821462382311606120272955933363783569089410301043806325117154222039651161841374924713219497942491004316130626856637151 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82196602,
6.63720799,
1.160208
],
[
3.83965901,
2.73118602,
1.208836
],
[
0.00439799,
6.67277103,
1.22093098
],
[
-0.07935399,
2.90450602,
1.30708702
],
[
5.6353312,
2.96168024,
3.63782181
],
[
5.64823725,
-0.91811777,
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_4977"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7905742247175265935894757 | 790574224717526593589475755132731384077480676009982593196850600974468790591318708480964225669045996211259514336661998337884309531588253381519463696602842 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.206365 | [
[
-0.00784287,
0.00784287,
0
],
[
0.00784287,
-0.00784287,
0
],
[
-0.01408352,
-0.02031738,
-26.67625317
],
[
0.01408352,
0.02031738,
26.67625317
],
[
-0.02031738,
-0.01408352,
-26.67625317
],
[
0.02031738,
0.01408352,
26.67... | [] | null | null | null | null | null | null | 26.676265 | 17.787874 | null | CO_1164526066975645539539151 | 11645260669756455395391519947748510848054733866452603831890390047061370760070086365757622241472163977142766116021308426176911858399040092899382940863145878 | 6889119380299331791006136420401073117698740158648170730408463669057656970611399056304358283684909174845455803639543274205696964070530040756730415285226219 | [
[
3.9668901,
0,
0
],
[
0.97645643,
3.84483418,
0
],
[
-2.47170939,
-1.92244519,
5.10328002
]
] | [
[
0.73221351,
2.88377288,
1.27581992
],
[
1.73942382,
-0.96138373,
3.82745977
],
[
0.2441557,
0.96120307,
0.83128256
],
[
2.22748145,
0.96118598,
4.27199714
],
[
-0.24412736,
-0.96118102,
3.3829224
],
[
2.7157645,
2.88357002,
... | [
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_6709"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7904330601437103157800398 | 7904330601437103157800398607967988826597430073214254211304138072155964104974425786915894142980336374190035704679866279063984115989248945364956859969224814 | 2025-04-16T18:53:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.179466 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-97.00094124,
47.84628917,
52.77062866
],
[
97.00094124,
-47.84628917,
-52.77062866
],
[
97.01504572,
-47.88887581,
52.81648965
],
[
-97.01504572,
47.88887581,
-52.81648965
]
] | [] | null | null | null | null | null | null | 120.394539 | 80.246887 | null | CO_4326242549487654205630257 | 4326242549487654205630257928920868477904853958163247061814593318815330843321783382060717251676293488146976027193439414101497906595002121931031136819164077 | 3504509380190460264763465158484317470538163246267801022227009020050924512771426844750914342069193569599911556952568217238778797445649703545372887459289929 | [
[
2.77289713,
0,
0
],
[
0.86033935,
4.2586802,
0
],
[
-0.00000573,
-0.00005689,
4.36682023
]
] | [
[
1.81661533,
2.12931166,
2.18341022
],
[
0,
0,
0
],
[
1.55411487,
0.829943,
0.851029
],
[
2.07911578,
3.42868032,
3.51579143
],
[
0.26249811,
1.29934562,
3.03444
],
[
0.5978355,
2.9592776,
1.33238043
]
] | [
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_1338"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7907655882636791302169792 | 7907655882636791302169792233419243672988085806898513089972817946373819781129155934491522122105576123880652842318579860902087720705814558704099353527193648 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.923904 | [
[
6.18791871,
16.76670639,
36.88213656
],
[
44.24458522,
14.66637298,
-25.18052872
],
[
0.57106141,
3.73275235,
-4.92836923
],
[
-33.01086383,
14.83489363,
-21.23407338
],
[
19.87743585,
-13.37876121,
-20.44078038
],
[
32.05800572,
... | [] | null | null | null | null | null | null | 77.040063 | 36.353866 | null | CO_5282251485284921230289038 | 5282251485284921230289038325354207828560172433023873671830218151623923212575949919862103333864814604254615661362126150293087091982071917550841607091670760 | 4824582730449472573976780874103703939344206198329309716322116738209354558962584154439131000229292773669625220948182736149291256979966570012505411482796218 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.87707002,
3.26813398,
3.477142
],
[
3.39166199,
2.22344802,
5.90351198
],
[
4.31561701,
2.16826198,
1.33191998
],
[
0.793321,
3.33226201,
7.89907802
],
[
1.86517301,
0.363909,
1.31018498
],
[
3.32997898,
5.12161503,
8.01... | [
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_2570"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7894592245435434200125166 | 7894592245435434200125166907137996476823675881948663204128925697807467657965592141760942363443287382354884291516142803020886025150501073914239519614472576 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.244675 | [
[
0.0075351,
-0.0075351,
0
],
[
-0.0075351,
0.0075351,
0
],
[
-0.01099122,
-0.01386665,
-28.51132074
],
[
0.01099122,
0.01386665,
28.51132074
],
[
-0.01386665,
-0.01099122,
-28.51132074
],
[
0.01386665,
0.01099122,
28.511320... | [] | null | null | null | null | null | null | 28.511326 | 19.011103 | null | CO_2016955537617036408429266 | 2016955537617036408429266338277997521585416449873566754624283317291814431299446674033483345430944057499728350456860731589825828184785987973891651565502657 | 4427919523217708707914485508477933500481290702141617681640102797581825861985782379034595118168223062855807300334956833842023762046190965638354951970965245 | [
[
3.88415141,
0,
0
],
[
1.13959619,
3.71321326,
0
],
[
-2.51190885,
-1.85663254,
5.01503828
]
] | [
[
0.85457828,
2.78505229,
1.25375928
],
[
1.65726022,
-0.92847176,
3.76127826
],
[
0.28493967,
0.92829817,
0.81690862
],
[
2.22689865,
0.92828229,
4.19812892
],
[
-0.28490976,
-0.92827606,
3.3244276
],
[
2.79674807,
2.78485641,
... | [
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_6490"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7893610288134272639445808 | 7893610288134272639445808602254666009997434142707571611333906277627086315235639871975414114770144772758895493445228558258891981884097039880026645813457314 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.336951 | [
[
4.45811784,
11.35458294,
-18.89906897
],
[
-4.45811784,
-11.35458294,
18.89906897
],
[
4.48997203,
-11.35973922,
18.89874025
],
[
-4.48997203,
11.35973922,
-18.89874025
],
[
4.44253714,
11.34001641,
18.87321053
],
[
-4.44253714,
... | [] | null | null | null | null | null | null | 26.11264 | 21.170916 | null | CO_1273049209445568507714456 | 12730492094455685077144561532538310769365770102546524602502133873171813499274678411901503473694666623794612874230418791482474619256846827713438297782504656 | 9810542899564214321650050474093644742721068450385810321684189185144874204928626959881954258452134428564696482222696590151995088214148913622388849789096290 | [
[
6.16043936,
0,
0
],
[
0.00002603,
4.84616079,
0
],
[
0,
0,
9.80836848
]
] | [
[
2.23287841,
2.87183044,
3.63883475
],
[
3.92758703,
1.97433052,
6.16953379
],
[
5.3129917,
1.97433221,
1.26531033
],
[
0.84747375,
2.87182897,
8.54305832
],
[
2.23286551,
0.44875015,
1.26534965
],
[
3.92759994,
4.39741097,
... | [
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_3955"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7890056509599619919738471 | 7890056509599619919738471990555923328998461770384468209541625397632655632582008351399710668177833451260939540287502038500479427804083639604254068939323060 | 2025-04-16T17:49:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,936.016163 | [
[
15.45374014,
-76.36860821,
23.29171539
],
[
-15.45374014,
76.36860821,
-23.29171539
],
[
-44.11043744,
-24.05525981,
14.00617114
],
[
44.11043744,
24.05525981,
-14.00617114
],
[
15.45374014,
-76.36860821,
-23.29171539
],
[
-15.453... | [] | null | null | null | null | null | null | 85.432822 | 66.223087 | null | CO_4255717751604737680967893 | 4255717751604737680967893065286566149308009447829976856550444344359428275603277841411812645248109762202336609308675247565113901601652165793635372024572573 | 7493113153352494508425500618170785954559030164639577207163469373385464069359840724639373889669858849366176336136816612967729829048772795455842411653341481 | [
[
5.91164875,
0,
0
],
[
2.41994385,
5.80778703,
0
],
[
0,
0,
10.80736894
]
] | [
[
3.57674487,
3.44168932,
4.00945679
],
[
4.75484782,
2.36609787,
6.79791227
],
[
6.08430344,
2.36609984,
1.39418453
],
[
2.2472893,
3.44168758,
9.41318459
],
[
2.36677306,
0.53779579,
1.39422786
],
[
5.96481966,
5.26999158,
... | [
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_3269"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1350556825564090677416882 | 1350556825564090677416882468613206842661116709747119806997975463634474592666984910393255602927501444530982388682803377768821736803663210163725010183957073 | 2025-04-16T20:11:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.748108 | [
[
-13.04225868,
-15.37423364,
-19.40040501
],
[
-10.13172937,
-2.93221814,
4.48435424
],
[
6.75978476,
12.66267291,
-12.9413926
],
[
11.48586917,
-9.69329707,
16.42192017
],
[
9.97474553,
20.42340864,
26.57507225
],
[
-15.54984858,
... | [] | null | null | null | null | null | null | 52.905359 | 29.145465 | null | CO_4700393938879388410287105 | 470039393887938841028710587544651426948146828118408688444802627751943150893631854086261711859461745547696201136209909666723969265318531658124300509060435 | 389737565982513640955582105915966748032004487426211969934754512603798399331961613456014543580120924867640388215826530426130449669294281477537552531278884 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54961702,
7.04279398,
2.33517501
],
[
4.45825599,
2.29616401,
2.346531
],
[
1.47472698,
7.049698,
2.35437499
],
[
1.41661999,
2.30046098,
2.22653402
],
[
2.95603402,
4.423665,
4.64896698
],
[
2.94857701,
0.07457298,
0.02... | [
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_924"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1352196607606266706329737 | 135219660760626670632973726340608824254592242665983241053669753545879677210227023000810771837585542526667522656697455511240994076442966778572087536177943 | 2025-04-16T15:44:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.766854 | [
[
32.89399718,
40.59726519,
-40.95444864
],
[
-73.52962308,
21.14126704,
-3.96088853
],
[
15.75467331,
-8.48999135,
-34.37371426
],
[
7.71537163,
45.93770433,
-13.73812783
],
[
6.1924592,
-10.91375114,
-5.44252945
],
[
-5.19353711,
... | [] | null | null | null | null | null | null | 76.611013 | 41.084821 | null | CO_1172703655507165888037084 | 1172703655507165888037084366960341342527460301058155055996049125718199527427641203076333520097630243015992885777647935957905100089260215698160955301566604 | 7550828120872716661223132182101072227264840317874044181390299498792155648422805022747382350657165708248835654524301198001383747842530797828167501013405922 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.777738,
3.40475802,
3.45604302
],
[
3.75022398,
2.21639398,
5.828782
],
[
4.25912898,
2.35826201,
1.30951202
],
[
0.74911501,
3.14607602,
8.00449601
],
[
1.779178,
0.57659,
1.13866302
],
[
3.29225298,
5.023703,
8.0001819... | [
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_1999"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1353007007681178263728170 | 1353007007681178263728170839318547169275739302795875846621750832284709923518437368567529136423549292253918491280383591573372388820631703605781623865479119 | 2025-04-17T18:37:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.752576 | [
[
30.80841207,
-22.09716875,
-8.86058703
],
[
7.26658485,
20.59145337,
-29.15207269
],
[
-42.59010002,
13.98445455,
8.98532457
],
[
-8.72049247,
-8.86863969,
36.2758345
],
[
19.12930423,
7.73629065,
-14.35290243
],
[
12.13435187,
... | [] | null | null | null | null | null | null | 59.013046 | 26.957035 | null | CO_1359232093729786067766467 | 1359232093729786067766467511292460568675108796958558350085136755039662663341259532571395398338692482743711231558275166595399056091886648541207034454294587 | 2284957942918060296717325808337231065146297355770142343309725452970705404223783707387684442643407978388683787700085872439768273189174112714754153408749705 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.69410103,
6.730261,
1.276171
],
[
3.818954,
2.90301998,
1.23521803
],
[
0.08078801,
6.55729899,
1.171461
],
[
0.03003298,
2.76425002,
1.12259799
],
[
5.71028625,
2.78357621,
3.62207582
],
[
5.69132323,
-1.04091578,
3.582... | [
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_4909"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1353882494525044126071380 | 1353882494525044126071380580787779541637553720153801799950833038303973450882935580546079291016443007638468564970556773612910499003354435474222362852032813 | 2025-04-16T16:46:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.721534 | [
[
9.31174528,
-13.91820626,
14.96789391
],
[
25.81697093,
-22.88663473,
9.88575232
],
[
-33.30750141,
-7.61517005,
21.23880299
],
[
-26.09534776,
-38.09893831,
1.49783741
],
[
-13.60250384,
11.92016616,
-16.19838761
],
[
-23.2267754... | [] | null | null | null | null | null | null | 56.995294 | 32.420083 | null | CO_7172204207804780350497637 | 7172204207804780350497637220611904445269954190159594721587620983527485733238316882359225229054747371930899825939901399021474050567868569947539350878378024 | 10277504451153666453766148840791961268098546626491239647182765855029894582611512258736573112290268561806313807024243291444302941734725709511648370912921707 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49722699,
7.157581,
2.15671999
],
[
4.44099598,
2.31725802,
2.31470898
],
[
1.38942398,
7.01261802,
2.18714598
],
[
1.42652301,
2.40486099,
2.43552501
],
[
2.99151699,
4.48257698,
0.25480102
],
[
3.02139799,
0.02353098,
... | [
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_932"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339783452293913154042025 | 13397834522939131540420257257911218623902978086365544204559261122855305600057635481648031262480805241737252401726769365919019996602348458385130451580094501 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.907666 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-134.08275305,
61.24904103,
72.59573185
],
[
134.08275305,
-61.24904103,
-72.59573185
],
[
134.07883515,
-61.3043049,
72.6516956
],
[
-134.07883515,
61.3043049,
-72.6516956
]
] | [] | null | null | null | null | null | null | 164.358209 | 109.558092 | null | CO_7755083769242099390276929 | 7755083769242099390276929293407168505299899617818245627318663089627729091013177773789716589809832436447308521651717897584666725884535484510928969189470591 | 13205771932500577131384744167882557531739831721757230231323636285110495270156815873654075691542129103784782292507214546210050361027851855708327292965820094 | [
[
2.87636392,
0,
0
],
[
1.5305186,
4.2389903,
0
],
[
-0.00000994,
-0.00005972,
4.57961661
]
] | [
[
2.20343628,
2.11946524,
2.2898083
],
[
0,
0,
0
],
[
1.73645553,
0.82610513,
0.89249984
],
[
2.67041704,
3.41282535,
3.68711682
],
[
0.46697657,
1.29333597,
3.18230905
],
[
1.06353217,
2.94559449,
1.3973076
]
] | [
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_1246"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339758632061558875255099 | 13397586320615588752550994269093529585153473750694589983715776740407027175377262101689031094724285554080629720280487884345403141391136642740048419554441434 | 2025-04-16T20:36:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,914.509112 | [
[
11.21890316,
-8.53772012,
65.89755693
],
[
-11.21890316,
8.53772012,
-65.89755693
],
[
11.21112315,
8.55741491,
-65.92621379
],
[
-11.21112315,
-8.55741491,
65.92621379
],
[
11.21890316,
-8.53772012,
-65.89755693
],
[
-11.21890316... | [] | null | null | null | null | null | null | 67.623292 | 66.300696 | null | CO_5370910565635533449000522 | 5370910565635533449000522353094359766016524956603911454493523589693603248383253642820854428940253857088968500454270803982628557088100729811321706681669895 | 7610159561024715812409173444237795004689551733583606992249438097114686067377861367319276941318050557730672914934868598371633791310680063152394716413405037 | [
[
7.93960422,
0,
0
],
[
0.00002794,
4.55007538,
0
],
[
0,
0,
12.01195757
]
] | [
[
2.87774131,
2.6963706,
4.45635075
],
[
5.06189103,
1.85370516,
7.55560732
],
[
6.84740736,
1.85370676,
1.54958033
],
[
1.09222499,
2.69636912,
10.46237787
],
[
2.87772747,
0.42133297,
1.54962847
],
[
5.06190487,
4.12874291,
... | [
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_4373"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1341370343442954443287342 | 1341370343442954443287342408308493735607204512100389111858081911537382753701436227577099839797610357811006999480262658223885895071994170032896493466690988 | 2025-04-16T16:07:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.642191 | [
[
1.46871878,
-18.79390023,
-10.24379647
],
[
4.45033783,
3.9595383,
-11.0723859
],
[
1.3621296,
16.18396095,
16.36322113
],
[
-14.15480817,
-12.45784137,
-16.78183946
],
[
45.74334618,
24.27856869,
6.38202487
],
[
-33.80262455,
... | [] | null | null | null | null | null | null | 52.178855 | 28.585272 | null | CO_1195028978254971994295732 | 11950289782549719942957320260455100288267206362698186261967830026852001861462891066502575747922417761919235742935146189383840988547057182202967678209953733 | 5408773370749694493628745859467001921447298279473163037691448449133280180942706032897966761643755107678105440587545977190052375818612116605897728655810997 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.434956,
7.01818502,
2.34582899
],
[
4.41595902,
2.24858198,
2.41486498
],
[
1.51185401,
6.90748299,
2.32551901
],
[
1.45022999,
2.366572,
2.18795801
],
[
2.941868,
4.62666501,
0.01607598
],
[
2.99871502,
0.01059402,
4.59... | [
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_177"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1342413899824421449293103 | 1342413899824421449293103582581715553220306419436148576643846701604482368823037370812992086798198887782606020496327554455518031132250145489141012942436825 | 2025-04-16T20:07:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,897.298011 | [
[
-39.18759539,
56.68958119,
-99.43020018
],
[
39.18759539,
-56.68958119,
99.43020018
],
[
-39.12799375,
-56.68250078,
99.52264977
],
[
39.12799375,
56.68250078,
-99.52264977
],
[
-39.1909677,
56.69133033,
99.41795668
],
[
39.190967... | [] | null | null | null | null | null | null | 266.631769 | 175.728114 | null | CO_3473806388106067373884744 | 3473806388106067373884744148999994515062804242104853212467688452109400768531115163679621136947762138320980290339881394985185287831105260678608130937415483 | 11615634488122148200076017938733262806297539975325232829434721606531256661222200193261127343775768112004881023772519480507469919679190243057638775983726749 | [
[
6.358412,
0,
0
],
[
0.00002128,
3.25831669,
0
],
[
0,
0,
9.60655014
]
] | [
[
2.30463125,
1.93087552,
3.56396159
],
[
4.05380218,
1.32744132,
6.04258865
],
[
5.48372841,
1.32744248,
1.23927515
],
[
0.87470507,
1.9308745,
8.36727523
],
[
2.30462065,
0.30171722,
1.23931368
],
[
4.05381282,
2.95659971,
... | [
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_4033"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1344342299508413830205999 | 1344342299508413830205999741618668251927464407493238151765148865410817814266812888503130289589755135096575771189688526016581750677154894356686203484755939 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.944417 | [
[
15.71156177,
-9.44518638,
23.07049825
],
[
24.17999027,
-8.4093447,
8.06441153
],
[
-37.69759377,
-1.39567689,
-24.09930171
],
[
-14.69226651,
-15.51714077,
45.23865878
],
[
9.61323818,
44.23963873,
-24.27956925
],
[
-43.37407366,... | [] | null | null | null | null | null | null | 79.605726 | 38.198853 | null | CO_1079638105427881368735926 | 1079638105427881368735926183383676366444443064214150970923310692161171045666811587609702160089334969439522486263989139737314855837452873507092034049204905 | 4126103768727984817842902458853487977102218184556541706102005459950191637142704265603515693118476655894007977925714806165152716852826166049485063714973968 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85939901,
6.804165,
0.95820702
],
[
3.93616998,
3.03743402,
1.23894402
],
[
0.00219101,
6.56971497,
1.195463
],
[
0.02827802,
2.72011998,
1.07066602
],
[
5.74983822,
2.58553724,
3.70721981
],
[
6.06848521,
-1.18180377,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5800"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1346473890952993283382492 | 1346473890952993283382492680796122575218769598193462756387452241585556299607307015323477738225766005726700029232134205734612132712251562390411182637842971 | 2025-04-16T18:35:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.261922 | [
[
6.37066983,
11.27087174,
2.19549762
],
[
-43.23197118,
42.3276326,
-8.23382772
],
[
30.01993957,
-17.41586094,
79.12421112
],
[
-9.01131579,
-27.08479702,
-78.22470664
],
[
6.7110342,
30.36201118,
-13.67387359
],
[
10.95887741,
... | [] | null | null | null | null | null | null | 90.473502 | 45.75475 | null | CO_4223852862386129550247142 | 4223852862386129550247142203665814822588326796854059856934348570588299949397608256339681325909443310735422289848058645583509352221272564367474890754013099 | 788673684622577278113023480202927123774307425967590357205096849028487409824605567759642346047344195605550341064292830848101173171518633751287326218572859 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.73811046,
4.71061846,
6.06832461
],
[
3.94835498,
6.59632799,
1.24690602
],
[
1.76310244,
0.77945047,
5.97428262
],
[
3.92356398,
2.78295999,
1.30921399
],
[
-2.06216157,
4.76819543,
6.08280163
],
[
0.12144099,
6.81476802,
... | [
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_7694"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1347499139422325145104994 | 1347499139422325145104994145059329849468782043313429436276933817258082130903399101000357748860720682455611577592037054514742475184276739293338215261902844 | 2025-04-16T16:02:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,884.320705 | [
[
4.69586018,
3.18076966,
55.12080097
],
[
-4.69586018,
-3.18076966,
-55.12080097
],
[
4.69646182,
-3.15878722,
-55.13228908
],
[
-4.69646182,
3.15878722,
55.13228908
],
[
4.67652241,
3.18797605,
-55.10969791
],
[
-4.67652241,
-... | [] | null | null | null | null | null | null | 62.275904 | 55.705207 | null | CO_2700530703668053982235524 | 2700530703668053982235524348077416540284159574168061415204639205292535358661395646386734597811466826242635753591409759918622881693483492821182096870974961 | 441063281846679048212022051003200178771784926461520068375629884767302083193577174812987338584377525221006083131386619377009460678462921347822311389908167 | [
[
9.16108193,
0,
0
],
[
0.00002848,
3.25005384,
0
],
[
0,
0,
14.57450867
]
] | [
[
3.32046824,
1.92597879,
5.40703889
],
[
5.8406418,
1.32407474,
9.16747022
],
[
7.90085294,
1.32407579,
1.88015743
],
[
1.26025716,
1.92597787,
12.6943518
],
[
3.32045438,
0.30095193,
1.88021588
],
[
5.84065573,
2.94910173,
... | [
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_4212"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339528939114971668288618 | 13395289391149716682886189170529573174030344003822183727698903706353131050431460113392204661979086993648402876955607683132415134042653751248531620099654003 | 2025-04-16T17:54:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.013261 | [
[
14.74024726,
-44.61949063,
86.20120935
],
[
0.17647536,
12.34035186,
-88.76210418
],
[
-8.50921021,
-9.36010399,
10.83186609
],
[
15.12892137,
25.76633843,
-17.26821741
],
[
-17.65996993,
24.00691525,
-17.06004867
],
[
4.39403856,... | [] | null | null | null | null | null | null | 104.702004 | 43.681189 | null | CO_7945232802875507599472243 | 7945232802875507599472243706598010725350184239118198590353217265138439660692697201041414447097388138755374058625144002359238312874661253813136305286440660 | 5860707955829814485063734202949488519733091980278929887302724716575908213147816359990930144025469366752958353914714081313563720722581461698160676242658867 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90772701,
3.23013598,
3.36430401
],
[
3.282426,
2.25678502,
6.01189802
],
[
4.44014501,
2.08511098,
1.40831302
],
[
0.86651801,
3.360829,
7.75478398
],
[
2.05428498,
0.19807999,
1.36327701
],
[
3.23574299,
5.18954202,
7.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2729"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339090989070999435234481 | 13390909890709994352344818326522818926440978752737585711046664180376080011789162481443750456082532740564560354902893950600607625916355009348259363685692381 | 2025-04-16T20:14:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.341754 | [
[
-6.04748836,
23.39364489,
-10.80150199
],
[
3.34464479,
16.44457447,
-30.29031272
],
[
1.32966669,
18.23795093,
-11.56918145
],
[
-23.30875843,
43.88365149,
-10.22438169
],
[
-47.66051568,
-18.00578447,
-12.17064179
],
[
33.584339... | [] | null | null | null | null | null | null | 101.994241 | 51.376166 | null | CO_9924269100092635572462075 | 9924269100092635572462075251907199727289894207882506309438243320711428692671640191212352547290764289898815530164490620866679706092422209948162972135737575 | 11244283304364491746600920222039717543418589135723304957193115992597430784215268565559400700069349743978798921754508667994604116538969842786561864856537624 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49277603,
6.930036,
2.41431998
],
[
4.36799402,
2.18948802,
2.28897599
],
[
1.49564001,
7.08941,
2.36501399
],
[
1.58111299,
2.39835999,
2.24600002
],
[
2.95611202,
4.774006,
0.00527098
],
[
3.01162203,
0.006307,
0.10414... | [
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_442"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1337951593905670755719471 | 13379515939056707557194710578037216919927603335590535966470630879723995415660128159293853958096797604646025497222736125315132318442047712904307186738123937 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,901.105005 | [
[
-8.96522406,
-46.4813402,
15.70645446
],
[
8.96522406,
46.4813402,
-15.70645446
],
[
7.94356386,
-10.06570476,
-7.7133637
],
[
-7.94356386,
10.06570476,
7.7133637
],
[
-8.96522406,
-46.4813402,
-15.70645446
],
[
8.96522406,
46... | [] | null | null | null | null | null | null | 71.865769 | 47.895854 | null | CO_1297831595603878615411262 | 12978315956038786154112626330767658199292828722581977952728842344918603027243690498174066812618991105047721147091338627849783924583961066915094339215848296 | 5477532287628706638792302368543332158293221370819473716817574719381436582421038658091570616908942107511399868608237670885728970464108341808389128255579093 | [
[
6.75476473,
0,
0
],
[
1.76966228,
6.96790002,
0
],
[
0,
0,
12.1865945
]
] | [
[
3.49697764,
4.1291713,
4.52113987
],
[
5.02744957,
2.83872917,
7.66545531
],
[
6.54651107,
2.83873158,
1.57210907
],
[
1.97791617,
4.12916917,
10.61448625
],
[
2.61214664,
0.64522135,
1.57215793
],
[
5.9122806,
6.3226794,
... | [
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_3352"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1339381136194321783034044 | 13393811361943217830340443757313403323107641197781187756047812776273167147939945970972026275831222477720896190274565567975175038511054484761590412588650010 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.863508 | [
[
12.28397558,
-31.59812295,
-11.71487285
],
[
-3.31947916,
47.46515698,
10.4547288
],
[
-28.07481963,
-7.05297302,
-20.85147911
],
[
-7.49239146,
6.58717831,
-4.41819683
],
[
5.35716026,
27.4631025,
18.84134246
],
[
10.86948529,
... | [] | null | null | null | null | null | null | 64.354715 | 30.536736 | null | CO_7216583962322521868975272 | 7216583962322521868975272712773623805424984803450395496871142037986547894791374903173131029331867186238737741965843685258262757376564916460786849765845711 | 5579904929328783601800934276732383986175977887772283286618151393001341906419117277413099024449108079359031245465420340748720645853375566938210704588050544 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.803907,
6.70261001,
1.16949702
],
[
3.843717,
2.79715802,
1.18111399
],
[
0.08255498,
6.67286099,
1.23712899
],
[
-0.01792101,
2.79119298,
1.14998599
],
[
5.53192023,
2.81715521,
3.7445548
],
[
5.70182423,
-0.92604579,
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_6094"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1340682056557617676579627 | 13406820565576176765796277742598922852686223455051457046302577828059607481253063731033859704469985896483905251901782219991843811695078036349530212294462609 | 2025-04-16T17:25:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.330247 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-131.20877924,
66.02815036,
74.26458765
],
[
131.20877924,
-66.02815036,
-74.26458765
],
[
131.21618836,
-66.07099605,
74.3068736
],
[
-131.21618836,
66.07099605,
-74.3068736
]
] | [] | null | null | null | null | null | null | 164.634675 | 109.74239 | null | CO_1043752950696482271134859 | 10437529506964822711348597735986302401001947484204342654652825310177040039942094474415140216559707074479868747376225227553011744821099571443442210320120975 | 1573619307140053557042362413272657266591974861485594522714225530406005101081342071368748900277208290846885427449888836868810349396794085979138104796424524 | [
[
2.69835689,
0,
0
],
[
0.83721195,
4.14419955,
0
],
[
-0.00000558,
-0.00005536,
4.24943259
]
] | [
[
1.76778158,
2.0720721,
2.12471639
],
[
0,
0,
0
],
[
1.51233759,
0.80763271,
0.82815188
],
[
2.02322557,
3.3365115,
3.42128091
],
[
0.25544171,
1.26441697,
2.95286903
],
[
0.58176466,
2.87972713,
1.29656375
]
] | [
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_1348"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1356089298987843572819440 | 1356089298987843572819440011779297428952702122365646462763809440810830155744896877515386463829938956437788201924596088174719202260579367533730421293605311 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.260826 | [
[
13.21932888,
32.01059151,
39.11744308
],
[
48.17000943,
1.243024,
84.01551354
],
[
-42.35972462,
6.88588668,
-49.19370558
],
[
-77.30121207,
-10.54889244,
-57.0014917
],
[
-33.54450197,
-16.77560587,
-12.28190453
],
[
-35.89717201... | [] | null | null | null | null | null | null | 156.221972 | 64.548592 | null | CO_1528684914728553580380316 | 1528684914728553580380316609305551673898904312009588063595196251803619699187818162244873770481893542934695706561999212551250739370981552078300427939582279 | 7510864884446102844956145489976333933649889153322380986541553336847228303203732652167715877007503713681893959212468115107900859886654549028022120714212546 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84127501,
6.52978702,
1.21307799
],
[
3.61343102,
2.74930098,
1.09103199
],
[
0.10543502,
6.74803702,
1.30709898
],
[
-0.00076498,
2.97392799,
1.26385202
],
[
5.8093042,
2.93508723,
3.67127983
],
[
5.71206121,
-0.9310298,
... | [
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_5178"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1357025047015442754146812 | 1357025047015442754146812326666612445511220608195073207441523879573658490342465362973142625407589292652917938407209613512422861458915892936011940850669484 | 2025-04-16T18:44:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.0436 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-56.69783685,
42.74327754,
44.26987004
],
[
56.69783685,
-42.74327754,
-44.26987004
],
[
56.69177116,
-42.75670364,
44.28365968
],
[
-56.69177116,
42.75670364,
-44.28365968
]
] | [] | null | null | null | null | null | null | 83.684737 | 55.786476 | null | CO_1285133018833370428906298 | 1285133018833370428906298077689224022284244397187844129199861714595116685111676252803447490535038110911338171361235252677745020138340992377038023791279617 | 1106754310166273014563585971147860664679885275752885452472522028500389868425625731570795049948055099140601977201409811175623811191264864270216836165786809 | [
[
2.71802477,
0,
0
],
[
0.42481142,
4.23749676,
0
],
[
-0.00000283,
-0.00005526,
4.26408395
]
] | [
[
1.57141673,
2.11872075,
2.13204198
],
[
0,
0,
0
],
[
1.44180132,
0.82581497,
0.83100715
],
[
1.70103218,
3.41162652,
3.43307675
],
[
0.12961425,
1.29288337,
2.96304999
],
[
0.29519453,
2.94455802,
1.30103391
]
] | [
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_1419"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7943546852028596308921367 | 7943546852028596308921367481774958486601994480067883165701951512850846002604606267042422460737302956756209181562488588403268130128260186461814012770389276 | 2025-04-16T15:43:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.322291 | [
[
-0.54077432,
-1.63332834,
1.56978758
],
[
0.00290345,
1.54339743,
-1.70733569
],
[
4.13286558,
0.37289041,
1.51606986
],
[
0.00178398,
-1.52658542,
-1.38947133
],
[
0.54188672,
-1.63714147,
1.57956844
],
[
0.00970385,
-2.12873... | [] | null | null | null | null | null | null | 7.139954 | 2.963281 | null | CO_2584262347315422376144016 | 2584262347315422376144016973968984763470647620422312456547589800038708304407426396465398667175033419289329864362347975135719971732154826809470158050420232 | 1891355375464265477435604988733794001179514045813098736559592709512284632470162743533189902437361035036460172227391004782192085092209970750019439440536653 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.91059089,
4.75355039,
6.06614404
],
[
3.80305056,
6.64298289,
1.21285134
],
[
1.80499408,
0.95878504,
6.01939259
],
[
3.8029317,
2.86221883,
1.21233427
],
[
-1.91094426,
4.75353412,
6.06614669
],
[
-0.00008521,
6.68704167,
... | [
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_7754"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7941655715528321052347226 | 794165571552832105234722613400347866355489567894668667012614363935794714630415071711328816463222635831546033765892521951087115712784526719779335940110367 | 2025-04-16T15:44:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,920.893418 | [
[
-1.08579553,
-0.86891616,
1915.7632881
],
[
1.08579553,
0.86891616,
-1915.7632881
],
[
1.06328845,
0.89735641,
-1702.69612461
],
[
-1.06328845,
-0.89735641,
1702.69612461
],
[
-0.02820923,
-0.00123132,
-13.30900781
],
[
0.02820923... | [] | null | null | null | null | null | null | 1,915.763793 | 1,210.589841 | null | CO_1318097438718977572433495 | 13180974387189775724334952429284620882628693906843617496884918596741378356251288978886327594848196463002821375862622459403757447774934216588850579708391176 | 2287565545349820700047382248651759865962036007292660689621337237353737769228323527319206402482525311300191221683811757673231126188035505003159117998857310 | [
[
5.16467517,
0,
0
],
[
-0.00000675,
2.21343236,
0
],
[
-2.58236721,
-1.10679625,
5.6048249
]
] | [
[
-0.00022068,
1.660143,
1.40120617
],
[
2.58252164,
-0.55350684,
4.20361863
],
[
0.00005487,
0.55334453,
0.91298017
],
[
2.58224593,
0.55329158,
4.69184468
],
[
-0.00002159,
-0.55338459,
3.71539262
],
[
2.58232234,
1.66002064,
... | [
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_7087"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7944448764969603517061984 | 7944448764969603517061984206314428135444683036321264297443873439783392066502810744001923334026671435662022795414574125964349332212747888527024427089918467 | 2025-04-16T20:10:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.335275 | [
[
34.6968258,
4.96176984,
4.467241
],
[
43.29741483,
-5.12137714,
-2.48537643
],
[
-36.11872493,
-4.84460904,
-11.81099544
],
[
-45.09138614,
-13.0514798,
5.34800227
],
[
-19.84763857,
59.7823231,
-4.53847769
],
[
-0.78125223,
-... | [] | null | null | null | null | null | null | 75.932377 | 34.251972 | null | CO_1613881550565675219348210 | 1613881550565675219348210063207702354225935493047655348336427425081338217690912796588301672302859573926496482513390561222218527694117524148771692876172716 | 10845986151324709388872272748060249328329020832544779665920528948132778382511693542904097007306462046370486207317820724477540460382211534948057885280279197 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.58675298,
6.99229201,
2.31840798
],
[
4.38807698,
2.291266,
2.351126
],
[
1.547721,
7.17150201,
2.24224699
],
[
1.46991898,
2.314013,
2.33184702
],
[
2.99851298,
4.39889199,
0.05343902
],
[
3.000269,
0.03745998,
4.628673... | [
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_721"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7951454151662005975806580 | 7951454151662005975806580261466576861495044519986844170770616167494822993400392071328800296696470188127025173647677594671253252471732964873611737759584198 | 2025-04-16T16:26:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.701763 | [
[
0.01329303,
-0.01329303,
0
],
[
-0.01329303,
0.01329303,
0
],
[
-0.01392271,
-0.0279363,
-36.12519662
],
[
0.01392271,
0.0279363,
36.12519662
],
[
-0.0279363,
-0.01392271,
-36.12519662
],
[
0.0279363,
0.01392271,
36.125196... | [] | null | null | null | null | null | null | 36.12521 | 24.08974 | null | CO_6641582272892023090534177 | 6641582272892023090534177360387471456489212087061331683360641131995717913454111592328190402646503226934763596229946273703875529112482131261279808989831167 | 1645441144539849326084449385500828643197139855721926764539843018130443079765411071966317807670862531099935315182334045257924579126875561248988367306687154 | [
[
4.0956646,
0,
0
],
[
1.20165341,
3.91541794,
0
],
[
-2.64869597,
-1.95773629,
5.28813443
]
] | [
[
0.90111472,
2.93671356,
1.3220333
],
[
1.74750707,
-0.9790321,
3.96610034
],
[
0.30045619,
0.97884906,
0.86139374
],
[
2.34816541,
0.97883232,
4.4267399
],
[
-0.30042465,
-0.97882574,
3.50546078
],
[
2.94904623,
2.936507,
... | [
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_6500"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7949690156124906359266506 | 7949690156124906359266506216794756609479836488917380742362975942725873734841260065714638190610446747546111792976040573542777817622604965507396780425246973 | 2025-04-16T16:06:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.261856 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.08455006,
24.06872074
],
[
0,
-1.08455006,
-24.06872074
],
[
0,
-1.07640651,
24.06620205
],
[
0,
1.07640651,
-24.06620205
]
] | [] | null | null | null | null | null | null | 24.093144 | 16.061135 | null | CO_7867856445926857486607000 | 786785644592685748660700047657215213930650601250101547275119327149515543125081290160980304620647183230512137992948710215785415140725007880065727195826028 | 11586650353429440966159236882752288551653922786973252284444452477088871338178263697101795649036735932870478365649016898549419300006618846570050181461170883 | [
[
3.87539919,
0,
0
],
[
0,
3.64330145,
0
],
[
0,
-0.00007175,
5.18158423
]
] | [
[
1.93769943,
1.82161496,
2.59079222
],
[
0,
0,
0
],
[
1.93769943,
0.71001185,
1.00981451
],
[
1.93769943,
2.93321807,
4.17177
],
[
0,
1.11157445,
3.60060774
],
[
0,
2.53165547,
1.58097671
]
] | [
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_1517"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_7933369192854281135400550 | 7933369192854281135400550772678818487975812488469120453337563905794928423889152879389112309707749780788390300311092224541394959438839846884630136942925922 | 2025-04-16T15:42:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.823913 | [
[
-12.77201152,
2.89210121,
-0.29328622
],
[
-12.77843422,
-1.678084,
-22.39863362
],
[
32.34016058,
-16.27904815,
-14.51662355
],
[
24.74045938,
-12.98594526,
35.38285776
],
[
-17.5482525,
11.95481196,
-52.31925327
],
[
-20.1223913... | [] | null | null | null | null | null | null | 79.789088 | 38.478924 | null | CO_3241335059796671193282298 | 3241335059796671193282298050806266107341198289769154373345693896395687284053919918215889538295696047854853191538431398994664177635810203627359952991155585 | 11430057109328211939500932597938119283778320916776275792495077002494887751428543535180103344158274726347429332547532940135906644211451587780315487719632866 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.897534,
3.43003899,
3.28533398
],
[
3.51446202,
2.25872298,
5.89554898
],
[
4.35193301,
2.26575601,
1.185632
],
[
0.76009798,
3.25192798,
8.08442299
],
[
1.79497399,
0.48940799,
1.34962101
],
[
3.26636801,
4.95054599,
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_2133"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |