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_9949749032021353717710712 | 9949749032021353717710712733747066515395817768746824070754329872470572344442900594915765336553116211842117261182022140010050220910609195354271831005113024 | 2025-04-16T18:54:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.738598 | [
[
21.56739952,
26.65859434,
-19.77462497
],
[
8.61440698,
-4.2684542,
-36.34857543
],
[
19.14303809,
-10.8011311,
19.69928127
],
[
-4.27418438,
20.45252047,
63.95177249
],
[
-42.17204823,
66.96556084,
-2.36061087
],
[
35.43517655,
... | [] | null | null | null | null | null | null | 210.139534 | 66.402671 | null | CO_7027763320165352040820886 | 7027763320165352040820886523046454297551930579118121994383317162195356955843734230542653331292444901720293766263110725470571815776397437478984526379834450 | 4437831333010716685409665491832444617943263022902666312784918831418522209098695930633483424842227692693736419533763847430499870813463156403236641059969714 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.70459301,
3.27385301,
3.23155402
],
[
3.65794298,
2.25243497,
6.07755801
],
[
4.35399098,
2.10649598,
1.16477702
],
[
0.82313902,
3.30895101,
8.07066899
],
[
1.75824798,
0.42408101,
1.25267601
],
[
3.14811398,
5.12647102,
... | [
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_2220"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9952785113969960107948971 | 9952785113969960107948971066135036116561152307090158639936729997782172862059270401223411074108919214276485218779912172971201563641257065292107913673897149 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.29899 | [
[
0.82872249,
-63.19085152,
-23.03252912
],
[
-41.87375974,
-14.80360598,
97.25336195
],
[
-4.26744684,
-2.06576462,
28.36815483
],
[
39.35187624,
-71.135192,
52.03811285
],
[
103.91540776,
-26.14309096,
-46.14764996
],
[
-30.175377... | [] | null | null | null | null | null | null | 116.668242 | 57.496924 | null | CO_7118842595631526579491635 | 7118842595631526579491635471733750684992799865401068108750039176357650699464284170789723725242028630674544756978012758197095041036804078887344228427696582 | 12484466457524392850548231930411447317525705495492049548815828712518460107088468491802700708129395756408521725176238146038721578506009591943196043312296879 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.448485,
7.065436,
2.48171398
],
[
4.44640401,
2.21844999,
2.22640898
],
[
1.49158001,
6.96722102,
2.258377
],
[
1.40182498,
2.60193998,
2.14301101
],
[
2.83539002,
4.74164301,
0.10408297
],
[
3.04591901,
9.10943499,
4.58... | [
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_268"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9928297192094336361241211 | 9928297192094336361241211733731898937682601852790723556418112842683040646368734961104981148830204772212661186524517744928101551392202938983578618779287007 | 2025-04-16T18:43:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,948.660048 | [
[
3.14844662,
-14.92008078,
11.30852604
],
[
-3.14844662,
14.92008078,
-11.30852604
],
[
3.18836082,
14.92720309,
-11.31325565
],
[
-3.18836082,
-14.92720309,
11.31325565
],
[
3.14844662,
-14.92008078,
-11.30852604
],
[
-3.14844662,... | [] | null | null | null | null | null | null | 38.299998 | 21.113883 | null | CO_1340111330403783825395748 | 13401113304037838253957486541933269248786227371532070779313036177139820260221485270434747002934072964732703564937047188138597600022374314158092096254078693 | 10368003662438697874456621690254640975063993496428217522693763695159090433931007028944733535712328986884415021757292272689662423455650741878589759223194847 | [
[
6.00516702,
0,
0
],
[
0.00002989,
5.78261699,
0
],
[
0,
0,
10.26177642
]
] | [
[
2.17660196,
3.42677342,
3.80704595
],
[
3.82859495,
2.35584345,
6.45473082
],
[
5.17908081,
2.35584544,
1.32380144
],
[
0.82611616,
3.42677172,
8.93797551
],
[
2.17658707,
0.53546504,
1.32384261
],
[
3.82860989,
5.247152,
... | [
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_3826"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9928909086813837194956134 | 9928909086813837194956134040213143736067687237532116718018527922463387562354381109018241742240886820362856622872690196127723045924294115624251146425205597 | 2025-04-16T20:24:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.720714 | [
[
-12.87937023,
-44.97140597,
5.25971547
],
[
42.74331945,
23.79445065,
-1.42019217
],
[
21.90197821,
18.43641581,
-32.97253088
],
[
-23.58314743,
-5.74589042,
66.24624009
],
[
5.1485858,
72.74005233,
15.83660026
],
[
-20.69341797,
... | [] | null | null | null | null | null | null | 82.733967 | 44.372571 | null | CO_5111097736025645496068961 | 5111097736025645496068961313173196049350039376985147078152294003843821433556773330855539466293045473741289958606060895915234940779626937437877973064283082 | 3278360227414318194926950296382810203694096157457645099101429714821546667313682745716771581844889295868088637477239503354556998847757498376204732940728211 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83047,
6.66753101,
1.28149902
],
[
3.615422,
2.72624298,
1.26797098
],
[
-0.02536198,
6.69888502,
1.16906002
],
[
-0.00583799,
2.961315,
1.02419902
],
[
5.63320523,
2.91200224,
3.4950718
],
[
5.77988925,
-0.76070976,
3.6... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6344"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9935575979901477227789486 | 9935575979901477227789486395014635826396524678719799526269826161120351466078373741434090678416874447053917432299082808679659887315230834906272688793002701 | 2025-04-16T20:03:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.147283 | [
[
5.92962116,
-93.0370932,
90.51818336
],
[
13.23420317,
24.03346621,
-10.15009461
],
[
45.14447419,
-7.74125102,
0.31576528
],
[
13.63735264,
-45.32166331,
48.82337576
],
[
-47.33277957,
-13.64066182,
-2.48593617
],
[
73.42521,
... | [] | null | null | null | null | null | null | 155.852146 | 74.864213 | null | CO_9259008335016477902505250 | 9259008335016477902505250152177768542953947257178281629685009840256154658343382595264554013636364064826633951886208629855525248536282733114061417581176266 | 8157195728991382705707447620199152917957523622598409608188664783526130366161685710625208731261441024525214490255712373224379886349065074698900568550664585 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.96404099,
3.45714403,
3.23118799
],
[
3.54499301,
2.18798198,
5.96429799
],
[
4.51684999,
2.41271102,
1.46532102
],
[
0.882469,
2.49792501,
7.60509699
],
[
1.92362,
0.80638702,
1.29594
],
[
2.84627499,
5.36551499,
8.0281... | [
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_2281"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9142178264460802192685119 | 9142178264460802192685119265762521327223927721516775251298599212636636829429542642408233784932481620431141156894711585589294052853291011019277593876849020 | 2025-04-16T15:45:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,953.717321 | [
[
-0.57944306,
-0.63049543,
1002.60987165
],
[
0.57944306,
0.63049543,
-1002.60987165
],
[
0.56065796,
0.59964153,
-725.39406592
],
[
-0.56065796,
-0.59964153,
725.39406592
],
[
-0.04390884,
0.00449859,
-19.42323428
],
[
0.04390884,... | [] | null | null | null | null | null | null | 1,002.610237 | 582.476017 | null | CO_3986359622628483383787236 | 3986359622628483383787236074526339463265349350969176613758842154520796654554685344587468889330337085530359906095519293740385906677482254728569873467329351 | 11503726346444697929809240878593844308191335400300593213938118185082544694901744567788854233025306384445081430416671230103834351813789551955261944551144950 | [
[
4.69688784,
0,
0
],
[
-0.00000665,
2.52909376,
0
],
[
-2.34847,
-1.26460379,
5.06701073
]
] | [
[
-0.00020104,
1.89690747,
1.26675248
],
[
2.34861187,
-0.63241734,
3.80025785
],
[
0.00004986,
0.63226354,
0.82537459
],
[
2.34836088,
0.63222649,
4.24163585
],
[
-0.00001918,
-0.63228068,
3.35887995
],
[
2.34842982,
1.8967707,... | [
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_6870"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9142385369769498299811005 | 9142385369769498299811005328671476982169648326080232072786257314235627427424421100292470150508810778627563754628420585439443082721388219317402151175328619 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.637514 | [
[
16.17818207,
-15.31840296,
-21.00065492
],
[
-3.60980587,
26.40448761,
10.53200342
],
[
-6.57194021,
-29.7523858,
30.50004883
],
[
-10.37425711,
23.64195859,
20.3873775
],
[
5.07860138,
-21.50480354,
-5.73277236
],
[
-31.31859154,... | [] | null | null | null | null | null | null | 64.273122 | 33.907641 | null | CO_1183139045730932799714312 | 11831390457309327997143121181575451318667850468183608656852943900810709457924259668430088478395301418811321467235349507458130099703308184846650230946809776 | 1787927957326341700156269859862203137025269524011955651408962376934268579744565316660903170077954954860086812958901080224738777714340264144490680607718743 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87998702,
6.51097699,
1.29891599
],
[
3.83864801,
2.72174503,
1.17944798
],
[
0.085468,
6.74149199,
1.08917802
],
[
0.00342298,
2.90644598,
1.03590098
],
[
5.73243522,
3.0217092,
3.5632928
],
[
6.08120325,
-0.7813028,
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_5544"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9142112268162849237338407 | 914211226816284923733840747889161577107822299138578889179747102348686329827336330457097870213959545737746412739136379367528016419812730013777965353391659 | 2025-04-16T19:03:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.681569 | [
[
-7.53087843,
-3.18822096,
-25.7302164
],
[
40.63922215,
33.23973499,
18.48457153
],
[
15.89785309,
-28.00168713,
12.42763102
],
[
-43.23411217,
-5.6809295,
-19.71724106
],
[
-15.0473302,
-21.72035336,
3.30240809
],
[
-113.04440192... | [] | null | null | null | null | null | null | 114.58596 | 49.645986 | null | CO_7921579964463921969779799 | 7921579964463921969779799351729924880164021697893621061761600293605608430344415183043892608069367749053045666869078312221660182120463778580188922266959775 | 10746911899900056774928194500968328769646558605396588327474219713834199647944756573487862090625468495585014433333561172593985869417039426512093194671078161 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.05757901,
6.61709301,
1.26564598
],
[
3.523977,
2.65792699,
1.15505699
],
[
0.02111602,
6.83265299,
1.00117499
],
[
-0.185594,
2.94467401,
1.062029
],
[
5.56827322,
2.93508522,
3.49091083
],
[
-1.0433908,
-0.72953476,
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_5884"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9142592739398740555819209 | 9142592739398740555819209896232084736327832490069446383254466352933076649450290602344369016979851973119208745794055728655805312002477964943982199373898702 | 2025-04-16T16:06:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.514428 | [
[
34.90342743,
29.85178273,
21.37803685
],
[
-7.31669271,
-9.21873622,
93.94877096
],
[
-29.0363745,
-8.4131015,
-25.16419209
],
[
-9.30939449,
19.01943391,
-14.5809197
],
[
-91.03893418,
32.37521238,
-6.3606721
],
[
-24.85195287,
... | [] | null | null | null | null | null | null | 96.833362 | 53.745835 | null | CO_1161260489377080541582787 | 11612604893770805415827876057427399464214921437961677957719347709612358334795673097573075325496187788860673165853211522545014364724633982412216695081005374 | 6079777285963215349773436445742868487486899941534885298723322245517237131206138115794709762312722529213813980273662167366360125474971453593369106564355316 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85612801,
6.46025799,
1.19659798
],
[
3.86641902,
2.66608098,
1.136187
],
[
0.00755797,
6.734183,
1.168637
],
[
-0.04192502,
2.890584,
1.25414098
],
[
5.68121224,
2.87282021,
3.64720481
],
[
5.74488221,
-0.73309676,
3.71... | [
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_5295"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9156894116019362774631823 | 915689411601936277463182396063516184696343008888615938833371274741024351348376157950536885175011037734420626810975057375766587934188139118686274973912088 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.243777 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
84.33998945,
84.33998945
],
[
0,
-84.33998945,
-84.33998945
],
[
0,
-84.28077258,
84.28077258
],
[
0,
84.28077258,
-84.28077258
]
] | [] | null | null | null | null | null | null | 119.274757 | 79.48859 | null | CO_3047915321718865255632725 | 3047915321718865255632725559567133903196043855080880360097079382608474907129015532955185927011370608848843328391693332048070292675440374708024566311153581 | 12316204384829608547082229312906443239583358250864386126326102115970126785449019974538661680163007676001864656723080771954085907221870398098103693264297377 | [
[
2.53662484,
0,
0
],
[
0,
3.97451083,
0
],
[
0,
-0.00005158,
3.97451083
]
] | [
[
1.26831237,
1.98722958,
1.98725537
],
[
0,
0,
0
],
[
1.26831237,
0.77456356,
0.77457361
],
[
1.26831237,
3.1998956,
3.19993713
],
[
0,
1.21264511,
2.76182978
],
[
0,
2.76181405,
1.21268095
]
] | [
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_1958"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9147527101507214318842207 | 9147527101507214318842207494878294298704429253088506302692236261246685384275481179917026051220368387425308894118825532772655227395869909295004477844691098 | 2025-04-16T20:52:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.335858 | [
[
5.01635507,
-8.70452674,
-55.42237089
],
[
23.77903758,
17.09529612,
23.10484338
],
[
-37.35427696,
26.04785682,
9.88298873
],
[
-32.76850399,
-16.22966112,
-23.90739232
],
[
-2.38214569,
-29.6630217,
-21.64085421
],
[
-3.30483562... | [] | null | null | null | null | null | null | 74.735466 | 35.405618 | null | CO_5357498158067831667697362 | 535749815806783166769736276723377625620788245634743622019538123412886208527507472075028192230640048111447050294557286796806025223197601909580258432835804 | 7788325318954974308961895403522465749040258085636362752670737323028216815707812635693780291726718711450430296097686331555149402039442786845829940830189359 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85449301,
6.617568,
1.251662
],
[
3.83137199,
2.76519,
1.16391599
],
[
0.34049201,
6.681186,
1.02564002
],
[
0.03131999,
2.88047799,
1.17229102
],
[
5.68064121,
2.97104821,
3.60386181
],
[
5.96120522,
-0.86664178,
3.5907... | [
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_5845"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9134639355895446878635161 | 9134639355895446878635161389793251034604915879503251423397691658910702038947887432535610411296338510017441682505164281255465668364354921716509154599475500 | 2025-04-16T16:54:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.047616 | [
[
13.52879772,
16.97517608,
-5.01473898
],
[
2.26237559,
6.64226042,
-16.77643827
],
[
-16.02850965,
20.53362182,
-45.26353081
],
[
5.46704474,
28.77202514,
51.29460581
],
[
8.76267339,
1.65603135,
-54.21340492
],
[
13.11343251,
... | [] | null | null | null | null | null | null | 59.066527 | 37.327213 | null | CO_4052077267829168463002000 | 4052077267829168463002000550698797613727666559703535633550952880768869196634862391810301293055213131658196400201730035003467449309415632036806778525226563 | 6781452468337133988682505161587715810979764165925401261275731669867221267209248021970385898010374662810720217154862655460070071049903755192131268024197861 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85787999,
3.41076402,
3.28167499
],
[
3.42969899,
2.25665802,
5.94857598
],
[
4.44484802,
2.22297001,
1.23025201
],
[
0.71929301,
3.15441601,
8.01940801
],
[
1.83315599,
0.53169,
1.31038702
],
[
3.17674602,
4.98518699,
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_2135"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9134716952272954198010463 | 9134716952272954198010463755496807678972473585704529318568650244519731528291881817864841700322736104203005321604425863674455135063087386896410665429271602 | 2025-04-16T18:56:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,853.352329 | [
[
-38.73339355,
22.4290818,
-47.97854086
],
[
38.73339355,
-22.4290818,
47.97854086
],
[
-38.71604275,
-22.44616674,
48.05130275
],
[
38.71604275,
22.44616674,
-48.05130275
],
[
-38.73339355,
22.4290818,
47.97854086
],
[
38.73339355... | [] | null | null | null | null | null | null | 366.122888 | 222.220277 | null | CO_2621408214285619654240093 | 2621408214285619654240093291082635423974734492188198741472410325976729881660821186726493378897530721774256225946877217999158946542306691451121841525385699 | 11200228962882235440476282141230216616669697844821540673273834370500515637930419026052069921213216148691026568366836474400406172010997370984229781660824601 | [
[
7.02608403,
0,
0
],
[
0.00002184,
2.49262604,
0
],
[
0,
0,
11.17790708
]
] | [
[
2.5466303,
1.4771278,
4.1469239
],
[
4.47947528,
1.015498,
7.03098351
],
[
6.05955247,
1.0154988,
1.44198515
],
[
0.96655316,
1.47712709,
9.73592236
],
[
2.54661967,
0.23081483,
1.44202998
],
[
4.47948596,
2.26181107,
9.73... | [
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_4211"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2612484410265923746638924 | 2612484410265923746638924793408031316044058199284639363772948790887898790194665353295123972980410547619366427848321021809990155626749549554242750133501234 | 2025-04-16T17:06:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.123521 | [
[
-11.58998156,
-8.06157094,
31.39689448
],
[
67.54644502,
3.10415301,
-85.67962585
],
[
7.48682946,
28.56349231,
-31.3184095
],
[
-104.66770218,
-20.14924331,
75.62463232
],
[
-13.34246421,
53.98710143,
-14.4494868
],
[
14.89664334... | [] | null | null | null | null | null | null | 130.692023 | 57.333095 | null | CO_4057610647548257831039298 | 4057610647548257831039298749039890405454804374477449299894815797543157861233658560784988474356296514048682481000960817208465747238728258098388441662824684 | 6531242189183544634459968118059545064290877395774283346882296697260336590333428864337901413172336999335351127241872760500876048109717338331273484573887262 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.87834698,
3.20706401,
3.48044698
],
[
3.36763999,
2.321946,
5.89771199
],
[
4.28504998,
1.975469,
1.48269602
],
[
0.86705502,
3.44093099,
7.80063402
],
[
2.02606099,
0.04306698,
1.37608803
],
[
3.195158,
5.34021698,
7.88... | [
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_2888"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2612643124999591091943912 | 261264312499959109194391292143970842325481790633775923023589016772407421841190126126976211125437877396279460648358732094824578321856865179664445214382121 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,481.07822 | [
[
0,
1.17230515,
-0.71168088
],
[
0,
-0.89591502,
-0.89591502
],
[
0,
4.6872758,
4.6872758
],
[
0,
-0.71168088,
1.17230515
],
[
0,
0.589231,
-0.80951751
],
[
0,
1.23175305,
1.23175305
],
[
0,
-1.40436657,
-1.... | [] | null | null | null | null | null | null | 6.628809 | 1.56988 | null | CO_2087321641109727545750573 | 2087321641109727545750573175953184440662309323256984112465092525093473934412985031373010289534444136688980696565659346637228939225601705284764618599602794 | 3385975464379749778398304630175338094600280415904363607388137876460925592068289492148915039252391101953921352444930677620155833481751605906077862248099864 | [
[
5.93188753,
0,
0
],
[
0,
9.29428401,
-0.00002646
],
[
0,
-0.00002646,
9.29428401
]
] | [
[
4.44891576,
6.97679325,
6.94214005
],
[
4.44891576,
7.04677732,
2.39962209
],
[
4.44891576,
2.36218057,
7.00933581
],
[
4.44891576,
2.29501128,
2.32966447
],
[
1.48297199,
6.93815297,
6.98435001
],
[
1.48297199,
6.99318477,
... | [
true,
true,
true
] | O31Ti16 | O31Ti16 | A31B16 | [
"O",
"Ti"
] | [
0.6595744680851063,
0.3404255319148936
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 47 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7480"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2612666250860538693791421 | 2612666250860538693791421164000712720674787394283237680205316550086845024502531145474398051574657171859492857908681040597655921399867664397137947275002070 | 2025-04-16T20:03:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.769172 | [
[
13.37037276,
9.50401848,
-0.94543512
],
[
-6.82314348,
-20.09160769,
-7.48197386
],
[
10.29830496,
-14.41889168,
37.01362551
],
[
13.40787304,
-24.05551859,
37.82087632
],
[
-14.52712497,
17.90848662,
-21.98701161
],
[
12.97849424... | [] | null | null | null | null | null | null | 90.779489 | 42.389059 | null | CO_4065054753121045935144682 | 4065054753121045935144682590336895093981500811390633899316544336477278570054542554173536303767599636974822647751359572432684234292311151851166126323096784 | 8576110941821837367786709746929803319432516050337521916659124255535287401294220775384153226889723320813073635309250480180102988993715715161076393330943130 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.01467347,
4.74761848,
6.07537463
],
[
3.78945898,
6.86036801,
1.25759698
],
[
2.03996242,
0.77397047,
6.06662463
],
[
3.71337398,
2.832243,
1.26479602
],
[
-1.77182858,
4.76666743,
6.09098065
],
[
0.026922,
6.676086,
1.2... | [
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_7564"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2622382731180157220719691 | 2622382731180157220719691839483297440758561791289799945297274174603769660007970493661922067620986388177812561982974781477403681346897322464355925481547194 | 2025-04-16T18:44:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,046.441726 | [
[
6.87453844,
-48.20476707,
-50.24279839
],
[
-93.10049382,
135.60969521,
-168.67184924
],
[
-32.21757084,
118.72589115,
102.9580859
],
[
-255.19933943,
-275.97600682,
290.36143502
],
[
-127.18162854,
487.20789974,
239.06233771
],
[
... | [] | null | null | null | null | null | null | 835.298427 | 179.203858 | null | CO_1000194356796033596275230 | 10001943567960335962752308163042136585783699900742387152954678719998565491256454218162387301092190847499372886520935341112385120525388017866370450637560294 | 5695065982081457821614715916654248386018349087689862929371071883546148431473317660035732273658068662838906810994256791754016029089947154658878029960471919 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.06901199,
6.77457499,
1.44335698
],
[
4.32794922,
2.58472622,
2.4287698
],
[
0.05104301,
6.17028299,
0.70783199
],
[
-1.78256976,
0.76182521,
4.75877581
],
[
-0.99832178,
2.59456024,
3.8963078
],
[
-0.82488578,
1.37114625,
... | [
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_5690"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2623382318284037621322989 | 2623382318284037621322989298229686854930030349974451816264381260885780986124314577971491588365969755084548958144498747251419443502426550258402447544570176 | 2025-04-16T20:40:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.971841 | [
[
1.28844416,
11.58162087,
31.77796355
],
[
30.96703295,
-12.88503728,
-34.95632663
],
[
3.62721272,
-14.85986362,
-57.6847394
],
[
-29.35198576,
-3.72678435,
43.12932112
],
[
-8.98712242,
9.95317588,
-55.58656765
],
[
48.80570305,
... | [] | null | null | null | null | null | null | 77.5209 | 39.882298 | null | CO_1030921794525273874895119 | 10309217945252738748951197857602747084695652387177446044473169031283577075131010480651314729463278616912146909411394502497093464772182787036638515216336185 | 7981778363282940613556531727004314049960552102930814353903414534041631437211352447771657816495786631805560178157326452848650333003713906605703478559760895 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.99223201,
3.42289001,
3.20808898
],
[
3.40654002,
2.31943802,
5.95050298
],
[
4.489423,
2.32449002,
1.26979801
],
[
0.73003399,
3.18783599,
8.091443
],
[
1.92380601,
0.53695801,
1.32799402
],
[
3.02829402,
4.962384,
8.03... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2166"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2623929060975075305375788 | 2623929060975075305375788368196554750467143205947976572950959789523219614315355389818866008861941993097216846987666174997307739242698467082118387198246256 | 2025-04-16T17:19:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,077.110209 | [
[
-3.31514819,
-0.95325703,
0.87114123
],
[
3.15796162,
-4.78977184,
-0.48312455
],
[
-7.95802535,
-1.29768651,
0.35214636
],
[
-1.82525868,
6.00856765,
0.05226954
],
[
-2.30100922,
9.83542758,
4.93283979
],
[
-0.88639321,
0.944... | [] | null | null | null | null | null | null | 12.289606 | 5.745432 | null | CO_1096694509917974596971413 | 10966945099179745969714134439570611929496235073218577070287797194144494350262556507968002491563801507965350500155350897495429460354583618739842845646904504 | 7410584961123833704770800586021323010731266376486005649409363090178315041448624111939026158695547366304967551020366096448882033379341296655999536380527338 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.93165568,
3.39518976,
3.33110439
],
[
3.35999795,
2.25665427,
5.90987883
],
[
4.5092678,
2.26428628,
1.15834183
],
[
0.75493506,
3.24208959,
8.09314272
],
[
1.85343602,
0.56281639,
1.20566054
],
[
3.22839524,
4.98952798,
... | [
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_2174"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2602272528537722466650486 | 2602272528537722466650486974749564550336360499830520994968729586291459861034865154516040222024453770868549600375876980292408215508205222043959731039925648 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.625692 | [
[
-5.97630773,
-54.44470361,
18.10730145
],
[
5.97630773,
54.44470361,
-18.10730145
],
[
0.03270781,
-18.75074678,
-2.84813632
],
[
-0.03270781,
18.75074678,
2.84813632
],
[
-5.97630773,
-54.44470361,
-18.10730145
],
[
5.97630773,
... | [] | null | null | null | null | null | null | 78.133593 | 54.720479 | null | CO_1844650312108723443861234 | 1844650312108723443861234609898917275039300684431168974787066311210025427682207944093191592324575340680129271988773810198978574577330023037296603894226352 | 11612623072613675771606894384734150997389894341363531673080275227122047968085572297379641560650939597801091192908710152800943861949956666875261488641079851 | [
[
6.43740164,
0,
0
],
[
2.01020583,
6.54980601,
0
],
[
0,
0,
11.65632197
]
] | [
[
3.52449456,
3.88140901,
4.32441231
],
[
4.92311281,
2.66839715,
7.33190972
],
[
6.37080345,
2.6683994,
1.50370213
],
[
2.07680402,
3.881407,
10.15262003
],
[
2.51939179,
0.60650611,
1.50374886
],
[
5.92821561,
5.94330024,
... | [
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_3522"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2601088494477524447603612 | 2601088494477524447603612792947891544139035912498033580105449313791175159740843087294585928211291175957347745978016503793655875022160759194102335792127287 | 2025-04-16T18:35:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.961217 | [
[
15.22240636,
-59.12603944,
-6.24509962
],
[
-27.19436639,
-4.72373362,
0.21690713
],
[
1.35153022,
-26.97473758,
23.24265707
],
[
-8.73633902,
-30.0375984,
66.65677773
],
[
-4.89546549,
58.44602391,
-1.81696112
],
[
51.98118363,
... | [] | null | null | null | null | null | null | 102.585155 | 50.507905 | null | CO_9151047326758189359595464 | 9151047326758189359595464141491851888728988875223150762155540769363890148668769070472428966659493343031266515352762544559296387321884009143837150592425525 | 475783362096013257897336281755770665527117199290214192180722810241270810432521890069044330539417993670473518843948052051963332812866083156310953183821087 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.81375444,
4.92932646,
5.95456865
],
[
3.84942497,
6.63564898,
1.207911
],
[
1.86489942,
0.99118545,
6.1224786
],
[
4.05904801,
2.767847,
1.178264
],
[
-1.94549455,
4.61131845,
6.06067165
],
[
-0.05788998,
6.71227702,
1.2... | [
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_7727"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2604390233478563078067183 | 2604390233478563078067183183552025477227058794781664444631947271672302592630847291536546492752188357306616332393011075237788146488713360769452669485874714 | 2025-04-16T15:40:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.931137 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-5.66803538,
-6.80647814
],
[
0,
5.66803538,
6.80647814
],
[
0,
5.65828935,
-6.80040537
],
[
0,
-5.65828935,
6.80040537
]
] | [] | null | null | null | null | null | null | 8.85747 | 5.901346 | null | CO_1228494358839460603721089 | 12284943588394606037210891079895869967399371269938352480160425893981431310337424137272476597987019651785068210406070988611554632185739976590302649248591304 | 11018292058731320917319783990514183697181400134004730869550015254541668553441168872444815632639622195725646155081899828629966128552607631059600378458544040 | [
[
3.36065682,
0,
0
],
[
0,
3.89199908,
0
],
[
0,
-0.00006141,
4.68421706
]
] | [
[
1.68032846,
1.94596868,
2.34210853
],
[
0,
0,
0
],
[
1.68032846,
0.75848127,
0.9128849
],
[
1.68032846,
3.13345604,
3.77133211
],
[
0,
1.1874626,
3.25499446
],
[
0,
2.70447476,
1.42922259
]
] | [
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_1723"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2604765908199170336601162 | 2604765908199170336601162474778132350066082451294049329628881058484821452886277262543838540913701743280339156679074264780080617202580732064648080794070811 | 2025-04-16T16:24:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.872844 | [
[
-0.13379077,
-0.10938052,
195.52701264
],
[
0.13379077,
0.10938052,
-195.52701264
],
[
0.04665855,
0.1067851,
-68.4323204
],
[
-0.04665855,
-0.1067851,
68.4323204
],
[
-0.06599632,
-0.00379191,
-63.06030707
],
[
0.06599632,
0.... | [] | null | null | null | null | null | null | 195.527089 | 109.006617 | null | CO_1300588197876192432222515 | 13005881978761924322225154246043957524959722822841463307478236554245499853248992820088431280271343060527468328129232128564163392503652409060520670061668999 | 6303076057711930255935980142864941513709825811300917103454838362501026879839195135673711121794865347257513698019272297491259374033423680315500361179006077 | [
[
4.97451809,
0,
0
],
[
-0.00000808,
3.31634501,
0
],
[
-2.48728836,
-1.65822311,
5.51093007
]
] | [
[
-0.0002138,
2.48737923,
1.37773223
],
[
2.48743551,
-0.82925768,
4.13319709
],
[
0.00005235,
0.82907724,
0.89768534
],
[
2.48716925,
0.82904425,
4.61324404
],
[
-0.00002132,
-0.8290803,
3.65315026
],
[
2.48724286,
2.48720174,
... | [
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_6959"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2614446805651877868367912 | 2614446805651877868367912253752379157838236218473608423997275475146901399017961783095745305343207877737985853449095587572685766310400287502201432285487758 | 2025-04-16T15:44:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.853734 | [
[
0.03617101,
-0.03617101,
0
],
[
-0.03617101,
0.03617101,
0
],
[
-0.00225991,
0.01257248,
9.18054313
],
[
0.00225991,
-0.01257248,
-9.18054313
],
[
0.01257248,
-0.00225991,
9.18054313
],
[
-0.01257248,
0.00225991,
-9.180543... | [] | null | null | null | null | null | null | 9.180552 | 6.137419 | null | CO_8728813316614952693642604 | 8728813316614952693642604698530109054206576530022121077676460491187388893265892959557731810826169194793818033998085085362187553101763398817040989608756219 | 9055774289998541885042606113416605835303211491153100253448315088542575922774408713343158906057279884764307876176673616514872880602598781287613050869894730 | [
[
3.68034471,
0,
0
],
[
0.5489557,
3.63917365,
0
],
[
-2.11468337,
-1.81961536,
4.71028014
]
] | [
[
0.41158294,
2.72951934,
1.17756978
],
[
1.70303448,
-0.90996072,
3.53270985
],
[
0.13727763,
0.90978797,
0.76726602
],
[
1.97733963,
0.90977051,
3.9430136
],
[
-0.13725512,
-0.90976859,
3.12240609
],
[
2.25187233,
2.72932707,
... | [
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_6517"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2606778744392162014197754 | 260677874439216201419775474011318626438484883618621011106747715652160617002418388576348780170597465775579694220189782504221179884864808949215639295778008 | 2025-04-16T16:28:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.211994 | [
[
34.24071398,
22.36093742,
-31.07320226
],
[
-17.40186123,
-42.79049583,
4.80594058
],
[
11.12086353,
20.53154396,
45.39630713
],
[
9.74027046,
2.50118815,
-20.7374879
],
[
-7.97895118,
-23.07477997,
-9.10155446
],
[
-52.81207487,
... | [] | null | null | null | null | null | null | 87.748031 | 44.982647 | null | CO_3531968198689131069628351 | 3531968198689131069628351128370210637362028837052847425031810556671293706288733991576786740208444068473475405728862336474916396735388141524963070284931805 | 8238096450666278133224569772414490957209244742287235156634380831212285009565552656185240675893410688711737078385195913367391465701047688614739169877970676 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73642198,
6.53656398,
1.36488698
],
[
3.73545099,
2.820933,
1.18605799
],
[
-0.06072902,
6.64494302,
1.09210299
],
[
-0.14500499,
2.86896801,
1.075606
],
[
5.63987921,
3.06715622,
3.5299848
],
[
-1.31341878,
-0.73899476,
... | [
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_5883"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2606055719325965514479322 | 2606055719325965514479322236482870575264821988803115870069842962599205902394807854812285436759553645646690727425266560608557920215621537642456134618544038 | 2025-04-16T20:15:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.449129 | [
[
17.25130036,
13.41866126,
-23.63537506
],
[
16.6769646,
2.64867795,
1.34153249
],
[
1.46675276,
42.65713174,
-82.2282659
],
[
-56.69106448,
-66.59981369,
117.80959589
],
[
-5.86958549,
52.03450271,
-39.47636207
],
[
22.17577264,
... | [] | null | null | null | null | null | null | 146.725979 | 48.08755 | null | CO_5266391692549835104808683 | 5266391692549835104808683405430448488875575952641869218115833429749624781394377281103202772119955311618188381424338778285961971263231374709482677282829780 | 3911831139259152783894832244828546091296633333887095246643878092026445744251489203139940899512272556253621219392298000214374671902064426854695141492761332 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.84802502,
3.480704,
3.425632
],
[
3.60858598,
2.14283898,
5.85027898
],
[
4.33436401,
2.22608301,
1.400864
],
[
0.70425999,
3.21685998,
7.87750701
],
[
1.79967399,
0.52124001,
1.19116899
],
[
3.23168102,
5.11011701,
8.10... | [
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_2001"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2607526883836730094519399 | 2607526883836730094519399089975126629543172920375065246625401009724052040170832505584447183137127909598201375577262044205762821617896787191038397632962435 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.264616 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-139.40092973,
64.34551879,
77.60421629
],
[
139.40092973,
-64.34551879,
-77.60421629
],
[
139.3839637,
-64.33759212,
77.58976188
],
[
-139.3839637,
64.33759212,
-77.58976188
]
] | [] | null | null | null | null | null | null | 172.033076 | 114.680973 | null | CO_1314549863833414616968655 | 13145498638334146169686551339576001855648299626401347516498926831069470139000150924699604800091961365022183396720666537327892400970543082900282870345486256 | 6156653914364066832027322822662740042257477964678928219038181910245123694531279684647549225650918555175213152243622267823897765433502329893359789233892154 | [
[
2.91967233,
0,
0
],
[
1.75949577,
4.22278955,
0
],
[
-0.00001122,
-0.00006078,
4.67276173
]
] | [
[
2.33957836,
2.11136424,
2.33638081
],
[
0,
0,
0
],
[
1.80273372,
0.82294754,
0.91065242
],
[
2.87642301,
3.39978095,
3.76210916
],
[
0.53683984,
1.28839217,
3.24703425
],
[
1.22264469,
2.9343365,
1.42572737
]
] | [
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_1081"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2607498992618862803741911 | 2607498992618862803741911735969755575904627641124715042034243580933646968670752063298014851348774980182796665409966761205317337872241761570166038650534605 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.643715 | [
[
-0.04891845,
-0.00227378,
40.93068222
],
[
0.04891845,
0.00227378,
-40.93068222
],
[
-0.00559711,
-0.02284995,
-16.4983692
],
[
0.00559711,
0.02284995,
16.4983692
],
[
-0.0525773,
-0.00963392,
-33.71880151
],
[
0.0525773,
0.00... | [] | null | null | null | null | null | null | 40.930712 | 30.382647 | null | CO_8962955315060481446937772 | 8962955315060481446937772784873548110692363053323344409016306386490710945556501739799740659501892977653461238685320121509192726576121351899645271478648295 | 5170259409888754723610945881003540246008634663072549112047847181328747275407371111184923786289288178435155061993915164074638796663047534369541267029250275 | [
[
4.29280332,
0,
0
],
[
-0.00000867,
3.88396534,
0
],
[
-2.14643195,
-1.94202165,
5.23076475
]
] | [
[
-0.00018765,
2.91311994,
1.30769093
],
[
2.14655001,
-0.97117614,
3.92307319
],
[
0.00004361,
0.97098402,
0.85204875
],
[
2.14631858,
0.97095966,
4.37871549
],
[
-0.00002201,
-0.97097044,
3.46743101
],
[
2.1463842,
2.91291407,... | [
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_7012"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9155091982751655506719381 | 9155091982751655506719381497222634581673309421663812610497820716651064057766911129174603361452416313807207049004257079113214135526800938396255614521374125 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,901.803574 | [
[
-29.36684617,
23.20153251,
-29.06523435
],
[
29.36684617,
-23.20153251,
29.06523435
],
[
-29.40961458,
-23.1786197,
29.15714516
],
[
29.40961458,
23.1786197,
-29.15714516
],
[
-29.39392177,
23.1862876,
29.0969416
],
[
29.39392177,... | [] | null | null | null | null | null | null | 222.660317 | 117.179891 | null | CO_5815982226612269505326996 | 5815982226612269505326996969600302005173348759919401227353554424716683071945413859498545666891170361854194590824018255841184654134437192272219157532828696 | 8109905301141147958417999788559021636078361621786456943613606194700822739206515245323242712098553865465219455575123343167718524132007621052544482538820454 | [
[
6.84752076,
0,
0
],
[
0.00002242,
3.12335683,
0
],
[
0,
0,
10.42139141
]
] | [
[
2.48191011,
1.85089838,
3.86626189
],
[
4.36563278,
1.2724585,
6.55512967
],
[
5.90555329,
1.27245956,
1.34439221
],
[
0.9419896,
1.85089741,
9.07699945
],
[
2.48189905,
0.28922001,
1.34443402
],
[
4.36564384,
2.83413692,
... | [
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_4302"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9138845918297074505525727 | 9138845918297074505525727315004919650629767701544887964891167200696998853270679807261828536017366930064807132595201802586281855681530451383239931657430950 | 2025-04-16T15:14:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.661735 | [
[
-2.65797608,
17.01816164,
-30.68820795
],
[
2.65797608,
-17.01816164,
30.68820795
],
[
-2.61815983,
-17.03148243,
30.69463772
],
[
2.61815983,
17.03148243,
-30.69463772
],
[
-2.68238605,
16.96918033,
30.67015047
],
[
2.68238605,
... | [] | null | null | null | null | null | null | 35.200667 | 24.836795 | null | CO_1216041817262317749232824 | 12160418172623177492328243636191739427522895598116006729962378214711070044308469822144251624993691276758805823312536920585810790362342001699009726479618580 | 8284609072635548659275966836697949144960889161758235911791134537099923660227725334205044983022397307716141713288812549064335434772758467453626137124996276 | [
[
5.69332754,
0,
0
],
[
0.00002647,
4.95770925,
0
],
[
0,
0,
9.35702908
]
] | [
[
2.06357308,
2.93793381,
3.47139117
],
[
3.62978099,
2.01977523,
5.88563828
],
[
4.91013821,
2.01977683,
1.20708617
],
[
0.78321586,
2.93793237,
8.14994339
],
[
2.06356005,
0.45907929,
1.20712369
],
[
3.62979402,
4.49862991,
... | [
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_4543"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9132458936961010848836973 | 9132458936961010848836973484231190708639216632977134580540305583584115327519764186173851474018044351652205057885040901828140316944457277651561685954080950 | 2025-04-16T17:54:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.44886 | [
[
0.01003964,
-0.01003964,
0
],
[
-0.01003964,
0.01003964,
0
],
[
-0.0077449,
-0.03923555,
-19.78749106
],
[
0.0077449,
0.03923555,
19.78749106
],
[
-0.03923555,
-0.0077449,
-19.78749106
],
[
0.03923555,
0.0077449,
19.787491... | [] | null | null | null | null | null | null | 19.787531 | 13.19642 | null | CO_1304226973141235930840752 | 13042269731412359308407528266770295750318000160502134736813115442241168091241045929245342416846587366576337610221595330427368436093158927916986813535232818 | 4188162936946542223258267226446381223483182212510040464509246015487197385093266958965184499551291053898268346429124454881895349679441404801864945915466433 | [
[
4.0313371,
0,
0
],
[
-0.00000897,
4.0313371,
0
],
[
-2.01570017,
-2.01570466,
5.14488273
]
] | [
[
-0.00017753,
3.02365552,
1.28622054
],
[
2.01580538,
-1.00802318,
3.85866185
],
[
0.00004027,
1.00782743,
0.8380593
],
[
2.01558747,
1.0078048,
4.30682315
],
[
-0.00002277,
-1.00780993,
3.41050061
],
[
2.01565045,
3.0234421,
... | [
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_7182"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9132208186866098154080009 | 9132208186866098154080009742926261761123824821859218644808383357706936371850252011156197191883828474506660965741782914327361352242748603021754551338804993 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.353768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-36.03406242,
21.70687148,
17.05644534
],
[
36.03406242,
-21.70687148,
-17.05644534
],
[
36.02822748,
-21.69806316,
17.04612596
],
[
-36.02822748,
21.69806316,
-17.04612596
]
] | [] | null | null | null | null | null | null | 45.393438 | 30.258052 | null | CO_4138169416903793664109588 | 4138169416903793664109588051687147067996250320584967004508923218297660586289543573655849657975427312902576507629910215394062034284180096405301215533707885 | 13147174268745414127331499202051261977538922220882798715908914393548804219441609785643844910367005508607604285993848340878068565808864618101380219605605392 | [
[
3.08719688,
0,
0
],
[
1.64270321,
4.54970163,
0
],
[
-0.00001067,
-0.00006409,
4.91529531
]
] | [
[
2.3649447,
2.27481871,
2.45764766
],
[
0,
0,
0
],
[
1.86373499,
0.88665734,
0.95791867
],
[
2.86615441,
3.66298009,
3.95737669
],
[
0.50120522,
1.38813547,
3.41556731
],
[
1.1414874,
3.16150194,
1.49972806
]
] | [
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_1243"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9132488281007120969535180 | 9132488281007120969535180023820033926577004400105525833151577068842852097648887607430523020138089475105351399908968123001787040180168630350066039010233098 | 2025-04-16T20:44:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.782194 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-35.13576858,
16.36792244,
14.47131523
],
[
35.13576858,
-16.36792244,
-14.47131523
],
[
35.14445092,
-16.32612657,
14.43077843
],
[
-35.14445092,
16.32612657,
-14.43077843
]
] | [] | null | null | null | null | null | null | 41.37451 | 27.575239 | null | CO_2697258687503597942412903 | 2697258687503597942412903003613360059333297484870153519755854810306001278709981624591359064581326219331322913089981655774407636744382168602221901083792390 | 4703106535402734174285953043851249941241886039108552245521585832143084606169624062729904142524182085622260631596551562923521018190295468778369593868180412 | [
[
3.00485057,
0,
0
],
[
1.15892948,
4.56328415,
0
],
[
-0.00000745,
-0.0000617,
4.74594872
]
] | [
[
2.08188618,
2.28161113,
2.37297441
],
[
0,
0,
0
],
[
1.72828203,
0.88930479,
0.92491553
],
[
2.43549028,
3.67391748,
3.82103329
],
[
0.35360098,
1.39228137,
3.29789089
],
[
0.80532093,
3.17094098,
1.44805793
]
] | [
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_1140"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9139519774154934520941813 | 9139519774154934520941813643647094994514836399436025397963874773147577395238323233131020502764125795391375986836729078131136115590847503407895358075665850 | 2025-04-16T16:10:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.195316 | [
[
-5.65300708,
18.07704211,
-27.28796349
],
[
5.65300708,
-18.07704211,
27.28796349
],
[
-5.49477123,
-18.07965196,
27.28948869
],
[
5.49477123,
18.07965196,
-27.28948869
],
[
-5.65331511,
17.92463413,
27.26457476
],
[
5.65331511,
... | [] | null | null | null | null | null | null | 33.216997 | 22.025479 | null | CO_1053530486680938460811081 | 10535304866809384608110819213873265493923758094937331611376996314554416634990969225112547154792822103864633470124422262083193996666842406399526933689807257 | 386862630971686217004171171788365249508181387936056815026226355391217988717636563736450589460839231421039017034346092364477541760631152798807327758547660 | [
[
5.29867678,
0,
0
],
[
0.00002637,
5.10230911,
0
],
[
0,
0,
9.05450861
]
] | [
[
1.92053114,
3.0236236,
3.35915819
],
[
3.37817201,
2.0786854,
5.69535072
],
[
4.56977718,
2.07868715,
1.1680601
],
[
0.72892602,
3.02362211,
7.88644898
],
[
1.920518,
0.47246915,
1.16809642
],
[
3.3781852,
4.62984,
7.88641... | [
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_3770"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9131242543293787504654663 | 9131242543293787504654663448931316936315966572960447972883046411589764113377915739402150559816080562593661740259385417787745284186525883905054483817612649 | 2025-04-16T17:33:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.717777 | [
[
-23.21159337,
71.72787911,
-134.71359134
],
[
23.21159337,
-71.72787911,
134.71359134
],
[
-23.10787962,
-71.70478427,
134.58778331
],
[
23.10787962,
71.70478427,
-134.58778331
],
[
-23.20528958,
71.70160081,
134.52890903
],
[
23.... | [] | null | null | null | null | null | null | 154.435111 | 124.489088 | null | CO_1269932488307181538579458 | 12699324883071815385794586895485564524393756592327182587215008714974657437467404941276032687939827090937499968955818202881325056235682468207724223264720178 | 10218282378960133457907185149384428603320205411716889363553724878194147615401352763141511156695663441942837444632766327794550061699148275029382498911747974 | [
[
5.41642495,
0,
0
],
[
0.00002288,
4.26087567,
0
],
[
0,
0,
8.62378292
]
] | [
[
1.96320711,
2.52499101,
3.19936196
],
[
3.45324077,
1.73588481,
5.42442101
],
[
4.67132603,
1.73588629,
1.11249507
],
[
0.74512185,
2.52498972,
7.51128799
],
[
1.96319576,
0.39455327,
1.11252965
],
[
3.45325212,
3.86632269,
... | [
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_3949"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9150798494023339703160673 | 9150798494023339703160673745011974976680016139470416077947363979332208456049388548116027297641719781646435067287170629824538777521043840166371558170453711 | 2025-04-16T16:55:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.998727 | [
[
-81.28569233,
-18.76087758,
22.92245607
],
[
14.47446359,
-38.03187857,
13.1307063
],
[
64.50963175,
-51.37388808,
-36.62507032
],
[
-4.29564219,
-16.87005632,
-8.36092992
],
[
-1.0714671,
14.81318384,
-12.45852683
],
[
10.1437698... | [] | null | null | null | null | null | null | 90.233945 | 48.131256 | null | CO_1262129504950948974242332 | 12621295049509489742423323004522273136818024607859614254991053607827327182873445321779518638894783999434303911725995190519699011341247401598622389632683896 | 12644544254564510082842285401243864662771425339932461500527127594256855490786400404845505481569272832570942091988481142338524142843918083663918479834253380 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.50936801,
7.015621,
2.36991301
],
[
4.41992001,
2.35360599,
2.07566199
],
[
1.49949301,
7.26321203,
2.65496497
],
[
1.527874,
2.57153801,
2.21022801
],
[
2.99674199,
4.63308298,
4.54830799
],
[
2.98464801,
0.21385799,
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_431"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9150782082703596683434620 | 9150782082703596683434620095511971620606532883995107399896941658758048108254875836776327666851711899749437211413775410463594773648944596742170621354973221 | 2025-04-16T17:21:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,924.953756 | [
[
18.63425783,
-79.75792457,
15.52364728
],
[
-18.63425783,
79.75792457,
-15.52364728
],
[
-51.84484615,
-31.47817081,
20.85450148
],
[
51.84484615,
31.47817081,
-20.85450148
],
[
18.63425783,
-79.75792457,
-15.52364728
],
[
-18.634... | [] | null | null | null | null | null | null | 111.227775 | 77.998138 | null | CO_1356588405975683168823302 | 1356588405975683168823302168916625705648647813520857832508974484637632707302816643114871160075098107367111663864244523157917476760448440768206885555729358 | 9580491537310732479113913216712961797184320466630361126127683551034912876410815805981818312007910159800096503286255845978762192674199457049201512053726154 | [
[
6.13530726,
0,
0
],
[
3.07288368,
5.76159451,
0
],
[
0,
0,
11.3631765
]
] | [
[
4.04474184,
3.41431558,
4.21565745
],
[
5.16344926,
2.34727908,
7.14751917
],
[
6.54320314,
2.34728113,
1.46588546
],
[
2.66498815,
3.41431379,
9.89729122
],
[
2.50830024,
0.53351851,
1.46593104
],
[
6.69989098,
5.22807637,
... | [
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_3292"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9140885116892160497834240 | 9140885116892160497834240041001651540694666010032362388430756596609529948617803901544250412569624662773932896281585527174156004651201502484989669286881218 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.034943 | [
[
-0.27897875,
7.95323288,
-44.14080154
],
[
-8.91655051,
16.73397055,
-21.83864044
],
[
-18.67338835,
18.445567,
2.7878348
],
[
40.54577199,
-29.94147581,
20.47829482
],
[
14.59382116,
21.06593069,
-11.691778
],
[
-3.15507232,
... | [] | null | null | null | null | null | null | 120.568923 | 44.41584 | null | CO_2523960544924100533719558 | 2523960544924100533719558954358143457489856329485638719913491779332262764060210284806037707009953844975094061498375626846891134046299487850177783252914563 | 10454360907018344183135073617478999144447316628355608608602513230132461539669710271532913219979765249255295983069159651922004595015755825475173143757093600 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.39294197,
6.89667,
7.079424
],
[
4.45405999,
6.99020297,
2.46519598
],
[
4.53530097,
2.228788,
6.91278101
],
[
4.12477399,
2.63402998,
2.11414498
],
[
1.43006702,
6.92404698,
6.99428103
],
[
1.49235398,
6.87735301,
2.353... | [
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_7459"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9140993420291580350826555 | 9140993420291580350826555494156160535800907480516687447196539705228698102430539916152193377810354051823422902801931316483514570182317719847249405173700359 | 2025-04-16T18:21:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -79,406.599054 | [
[
-0.30585163,
0.02568347,
-0.040047
],
[
-0.19218912,
-0.29607784,
0.26777745
],
[
0.19873074,
-0.56931254,
-0.44363729
],
[
0.05553681,
0.43892183,
-0.17995951
],
[
0.12515741,
0.34328905,
0.21627065
],
[
0.10517582,
0.7367627... | [] | null | null | null | null | null | null | 1.495013 | 0.484593 | null | CO_5408942959419062054538915 | 5408942959419062054538915536473238798158602892852072100355657787872860433190803064267430035325437709044431278219270892643256385857781521689204260510723541 | 649374670768045369088841919138202027875453481415213068063380961118451332245069462063995060631623313112542656422438350106814353529146252976946240129456353 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.02120164,
8.82449552,
3.48022988
],
[
7.15516691,
3.22398497,
3.41363823
],
[
1.84544331,
8.81763067,
3.44289641
],
[
1.77279329,
3.13543812,
3.51242603
],
[
8.48807956,
7.72947152,
5.80549797
],
[
8.49062405,
2.22312089,
... | [
true,
true,
true
] | O63Ti32 | O63Ti32 | A63B32 | [
"O",
"Ti"
] | [
0.6631578947368421,
0.3368421052631579
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 95 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7531"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9140881998654521903157003 | 9140881998654521903157003263825931254381700628325517983635187116368835860045532829321897367066959997082512440894943905967693942289779324519307003074549196 | 2025-04-16T20:14:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.976347 | [
[
48.6231337,
0.31444308,
-26.15103858
],
[
9.03509637,
4.75183781,
27.28302408
],
[
-40.40106701,
-18.26844782,
0.83200364
],
[
-4.40703771,
20.66450206,
-20.02534524
],
[
5.57797848,
-59.15901311,
20.86406547
],
[
5.31533636,
... | [] | null | null | null | null | null | null | 79.093804 | 41.179252 | null | CO_3602570555201472276169266 | 360257055520147227616926665172062013307572586816074061201199841211562036888291568510749887422945608479269656564040914561581290586651141059117228361098906 | 6062056432789364119432333052516847221340007162251425091895900679843420461757336902398902474695647412944592175723383186384046608987725769263239144297600248 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.753441,
6.55009398,
1.30566099
],
[
3.68719701,
2.74258799,
1.12924599
],
[
0.10020601,
6.76621902,
1.23286102
],
[
-0.060201,
2.95090899,
1.02702498
],
[
5.6336092,
3.07683021,
3.54600283
],
[
5.74418121,
-0.99824579,
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_6256"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9137593990229388091858590 | 9137593990229388091858590164021137590575470209552413703895626191108439287413012516972162606237963906288541021716282114245208450767269340114525659245135038 | 2025-04-16T16:08:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,902.37544 | [
[
14.96857256,
-19.3875528,
44.28639524
],
[
-14.96857256,
19.3875528,
-44.28639524
],
[
14.95711248,
19.37978695,
-44.30081483
],
[
-14.95711248,
-19.37978695,
44.30081483
],
[
14.96857256,
-19.3875528,
-44.28639524
],
[
-14.968572... | [] | null | null | null | null | null | null | 63.703077 | 55.835627 | null | CO_7622191150872327529244971 | 7622191150872327529244971861689905654462079774790029398174811940475828562592429513144992382599323515396742746389583174377421177427648397033864807908868634 | 13253585638780862024862412573682852909005571380690097740547261023414856526703736505956442246525211730266242457100024280253152307005878030060269800051320072 | [
[
7.91890147,
0,
0
],
[
0.00003116,
5.61873715,
0
],
[
0,
0,
12.30303161
]
] | [
[
2.8702395,
3.32965841,
4.56433697
],
[
5.04869327,
2.28907874,
7.73869477
],
[
6.82955372,
2.2890807,
1.58712971
],
[
1.08937905,
3.32965672,
10.7159021
],
[
2.87022392,
0.52028997,
1.58717903
],
[
5.04870885,
5.09844738,
... | [
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_4445"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9137567625942796119256866 | 913756762594279611925686631250314477319232608008977171191980846941751441332625412721449690971283093194938522157014665397485433682527728646227589248713175 | 2025-04-16T21:37:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.541807 | [
[
-2.52682264,
-25.57039931,
90.84593334
],
[
-12.97780851,
3.27680844,
-73.73213892
],
[
37.81896635,
-16.54169054,
-34.96308513
],
[
-2.83249957,
37.52549101,
1.35075361
],
[
-3.54477501,
8.12294268,
-33.54458605
],
[
20.43300065,... | [] | null | null | null | null | null | null | 96.988843 | 39.793935 | null | CO_7703972152943830568180486 | 7703972152943830568180486964923263207958317946194429142187484122881327651045905497823798488389699905159277155531948991175939616926721443354358534886532341 | 9599422304524072450413132537483962473874801881252000578257966767299557811739367394765545868294510779358865452184495677495733343158111338300882788582295520 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.94334598,
3.219101,
3.41013398
],
[
3.37242899,
2.33922899,
5.89896302
],
[
4.30871998,
2.10451803,
1.55891898
],
[
0.67863903,
3.401649,
7.83274798
],
[
2.00676798,
0.14202599,
1.40402102
],
[
3.11863998,
5.20213898,
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_2789"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9151974959201576725445732 | 9151974959201576725445732826620875162600433086374839406320882765178762843985212618608070235172321962651444536719608561137481000791871166322199347922875485 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.21497 | [
[
14.67349528,
-14.51114535,
97.93854057
],
[
6.16475393,
1.09928448,
-95.52502342
],
[
-12.67600077,
-12.44309308,
-51.04544529
],
[
-29.6705217,
7.45097328,
17.69093567
],
[
2.52773939,
11.69242182,
-14.63269263
],
[
-6.97312393,
... | [] | null | null | null | null | null | null | 128.256668 | 46.039972 | null | CO_7866665669617770558953003 | 7866665669617770558953003548552842138844918637535091158139635581570898677049361839510882106073269219369675161113749382586638060649071648028011547280844382 | 9459817842747008412973570909665103021224261561663575986246905437915426033185452783209697521795444140402738497307933822091508754951563826737140649676561598 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89734302,
3.20366601,
3.346511
],
[
3.31790199,
2.238375,
5.90126298
],
[
4.44696102,
2.11430902,
1.54577898
],
[
0.88125999,
3.387828,
7.76453
],
[
1.95518997,
0.22570801,
1.31006501
],
[
3.27226902,
5.10130002,
7.91300... | [
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_2664"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9145982165633465231023134 | 9145982165633465231023134319566962747923641309102773741127637014395616793364910082948737401606823689252483869778304816728843806696953682685550501543241671 | 2025-04-16T20:11:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.852618 | [
[
-0.04938703,
-0.09164495,
115.62844085
],
[
0.04938703,
0.09164495,
-115.62844085
],
[
0.01018658,
0.04227887,
-23.57319868
],
[
-0.01018658,
-0.04227887,
23.57319868
],
[
-0.0495269,
-0.0087803,
-29.58588722
],
[
0.0495269,
0... | [] | null | null | null | null | null | null | 115.628488 | 56.262552 | null | CO_8897864518766585040730531 | 889786451876658504073053193607693265145118069360643099523144907273549262305945972647084621307371235658662410976552910761125587767377603953881533868115508 | 11073407381909708485616639220969244138463200865210124375537618018125856844708054732167955622693647529346447272119348449978360320775935310002902727476998142 | [
[
4.30896703,
0,
0
],
[
-0.00000803,
3.52551828,
0
],
[
-2.15451227,
-1.76279943,
5.04977032
]
] | [
[
-0.00018702,
2.64427011,
1.26244272
],
[
2.15463376,
-0.88155147,
3.78732777
],
[
0.00004445,
0.88137215,
0.82256638
],
[
2.15440218,
0.88134638,
4.22720416
],
[
-0.00002084,
-0.88136413,
3.34745144
],
[
2.15446736,
2.64408266... | [
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_6985"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9145956239786832722796418 | 9145956239786832722796418395495800866732505154884604268734567344297839390908621960642393516669378781758975196396823807420210807981044926141837161311254548 | 2025-04-16T18:33:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.418497 | [
[
-3.3671731,
-31.69412636,
2.58360491
],
[
-59.1545635,
23.68411147,
-49.88781851
],
[
12.75322641,
54.63405921,
37.89118237
],
[
40.45587619,
-60.23294284,
42.04009043
],
[
54.32725627,
-20.10768526,
-13.53490531
],
[
34.65533741,... | [] | null | null | null | null | null | null | 83.857346 | 48.198428 | null | CO_1116654504928794406137501 | 111665450492879440613750135324989414746978276173376395934624473027433138582839359394192817832695102854810865994429510737449326317222377245311562015350371 | 1669296985875664890224937555702114319949558748541212169115293670096404130084031906344171289428937678599151384603642346605026394639847154973578657065989888 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76137099,
6.604419,
1.24536701
],
[
3.84710601,
2.82728202,
1.21209197
],
[
0.02533701,
6.61301802,
1.19588798
],
[
-0.02078301,
2.99915398,
1.14088398
],
[
5.71598924,
2.92582424,
3.6066538
],
[
5.6709752,
-0.97295577,
... | [
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_5258"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9145364776333261825669870 | 9145364776333261825669870662616916816519534322481636678735567986356881663125797197842446477961994555062999349620809838498373716310655389489112611263522580 | 2025-04-16T15:44:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,934.780366 | [
[
-8.55933902,
60.88084512,
-71.12881827
],
[
8.55933902,
-60.88084512,
71.12881827
],
[
-8.52584752,
-60.88976529,
71.20768095
],
[
8.52584752,
60.88976529,
-71.20768095
],
[
-8.55193671,
60.88037627,
71.14881374
],
[
8.55193671,
... | [] | null | null | null | null | null | null | 116.815264 | 93.293225 | null | CO_8973762417607826928326664 | 8973762417607826928326664247168112713148253543261128304754317307964779454226363567118776605534860427175049269469973559546168086428780656083647912669097173 | 2233875155722249568695003478332146978663411925453990451892914309235277486483325648473532222888187503850490210002969404636505796516589606341497114829998271 | [
[
6.21090326,
0,
0
],
[
0.00002344,
3.9661674,
0
],
[
0,
0,
9.48578212
]
] | [
[
2.25116741,
2.35034711,
3.51915753
],
[
3.95975888,
1.61582024,
5.96662469
],
[
5.35651219,
1.61582157,
1.22369569
],
[
0.85441415,
2.35034593,
8.26208659
],
[
2.2511559,
0.36726346,
1.22373374
],
[
3.95977039,
3.59890399,
... | [
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_3908"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9129747086736937937840204 | 9129747086736937937840204051563206189181358497408256491338804108277146420357877215688546924891534300157668555564405852154509351119527978965778021096566757 | 2025-04-16T20:21:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.634105 | [
[
-32.07714757,
-33.72497931,
-28.42443342
],
[
-1.22848578,
30.7089452,
15.50403658
],
[
-4.73485083,
-21.92748671,
2.71709499
],
[
-9.04167989,
-26.00691429,
13.80928044
],
[
31.41627416,
8.2640378,
-11.58213162
],
[
-7.88192626,
... | [] | null | null | null | null | null | null | 66.237368 | 29.780058 | null | CO_1391989212620265339454169 | 1391989212620265339454169161461795433739570366926665819694743855521698134969359283538514050920233886827124035468234290938112855541055954617855049086256778 | 11223892278419266978349112791568911150276535386630028384202367055920403609587179795887938318354027657936102611561641931303917637087254488627217606342117432 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.39314798,
7.157786,
6.89416598
],
[
4.482474,
6.87083699,
2.43757499
],
[
4.45357701,
2.236984,
7.03463
],
[
4.48583502,
2.55355302,
2.09474899
],
[
1.36280298,
6.809275,
7.09595
],
[
1.50494099,
7.013919,
2.270981
],
... | [
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_7401"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9133100445171810918681822 | 9133100445171810918681822517774505693392328006778703704497746126638529241137889459523985192939211200760564818282786463000940566418942310833671737591133636 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.680792 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.13465826,
-3.51320055
],
[
0,
-0.13465826,
3.51320055
],
[
0,
-0.1356308,
-3.506386
],
[
0,
0.1356308,
3.506386
]
] | [] | null | null | null | null | null | null | 3.51578 | 2.341596 | null | CO_9452739058355001014729911 | 9452739058355001014729911800305000123567118155009069965248384496296737826192439942816219331149844226668192848014061727205633876641605883904728712217530969 | 12911409733140449863338449553935115237820998017468970523834486957966787300107751810201243805814735946177578158442010081515296265121327882580990568600290833 | [
[
3.21454137,
0,
0
],
[
0,
4.12094002,
0
],
[
0,
-0.00006051,
4.62507304
]
] | [
[
1.60727069,
2.0604397,
2.31253663
],
[
0,
0,
0
],
[
1.60727069,
0.80309871,
0.90135867
],
[
1.60727069,
3.31778069,
3.72371458
],
[
0,
1.25731651,
3.21389613
],
[
0,
2.86356289,
1.41117712
]
] | [
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_1641"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2624020133026420541748621 | 2624020133026420541748621733226267469067319316467730279936957325481947476904255969738261869319571150336069483074843106318627952176483152254011341739656761 | 2025-04-16T16:31:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.909725 | [
[
-46.01478983,
36.71244744,
26.22322685
],
[
30.78607968,
-35.51391324,
-36.19960262
],
[
52.41163293,
0.67600648,
-2.58375185
],
[
-27.57274915,
11.82970381,
26.39949922
],
[
38.2800875,
-11.86801553,
-27.27125624
],
[
-11.4572329... | [] | null | null | null | null | null | null | 76.480008 | 39.989421 | null | CO_4649459367779126007384873 | 4649459367779126007384873809883783090576439922221951329087804390929534978679042093289220661106551356931416346988225746466594886293259748192130507228661724 | 1126281440825833246258715571142700449448387889279890293437873111647128235426782698540302741482409460612077026766995718630561139435714733319959431904281912 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87638899,
6.72155,
1.100456
],
[
3.79063597,
2.95788598,
1.24540998
],
[
-0.11346201,
6.60480699,
1.23148002
],
[
0.02704397,
2.74681702,
1.24339498
],
[
5.63716924,
2.76261524,
3.7178278
],
[
5.68786125,
-0.99557778,
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_5302"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2624716330327134509904026 | 2624716330327134509904026371481297038348096252161731452038884987074806410671434784642620041907829139836244706829313247214203887774233285229973103926212934 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,920.409285 | [
[
-4.5212107,
-56.24113047,
19.50466435
],
[
4.5212107,
56.24113047,
-19.50466435
],
[
-2.88470597,
-18.97773572,
-1.56852824
],
[
2.88470597,
18.97773572,
1.56852824
],
[
-4.5212107,
-56.24113047,
-19.50466435
],
[
4.5212107,
5... | [] | null | null | null | null | null | null | 77.722993 | 54.931982 | null | CO_9333667792486136661171838 | 933366779248613666117183860863471184411821120298758885060837436552189633460844750274320260334429836472908630572085481471713176135992432437017547575102681 | 12800596342425482410858735131575083200768664851042493011425946122510232428889047989108306419559198355260374527501956645762562230471459868998920458411448978 | [
[
6.33272845,
0,
0
],
[
1.97751956,
6.4433051,
0
],
[
0,
0,
11.46678828
]
] | [
[
3.4671857,
3.81829667,
4.25409667
],
[
4.8430622,
2.62500858,
7.21269167
],
[
6.26721315,
2.62501079,
1.47925169
],
[
2.04303485,
3.81829469,
9.98753678
],
[
2.47842607,
0.59664422,
1.47929766
],
[
5.83182186,
5.84666121,
... | [
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_3588"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2625411215122420888678084 | 2625411215122420888678084728222652137539126704927681802987214495372970389639451945524432695816527392174580263049293604807334331387310962152526577068458907 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,923.49293 | [
[
-1.25328079,
-62.03746454,
19.84875804
],
[
1.25328079,
62.03746454,
-19.84875804
],
[
-11.37593571,
-25.13478665,
3.5816946
],
[
11.37593571,
25.13478665,
-3.5816946
],
[
-1.25328079,
-62.03746454,
-19.84875804
],
[
1.25328079,
... | [] | null | null | null | null | null | null | 88.32094 | 60.919109 | null | CO_3603247976931614762603104 | 3603247976931614762603104969412684924752872506297562287346482748846216070776813104729281739981554600144963706876988942962663204918966242941544226446505166 | 4107656983104601718209582422412945381635140554687694454940050937406440118860391561794771422160216659074744738913275875558679646165654928408263960316796122 | [
[
6.25275137,
0,
0
],
[
2.26000522,
6.25931225,
0
],
[
0,
0,
11.37177696
]
] | [
[
3.60559873,
3.70926255,
4.21884816
],
[
4.90715809,
2.55004954,
7.15292892
],
[
6.31332337,
2.55005167,
1.46699498
],
[
2.19943347,
3.7092606,
9.90478223
],
[
2.47559627,
0.57960658,
1.46704057
],
[
6.03716056,
5.67970563,
... | [
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_3663"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2625671483698113550105918 | 2625671483698113550105918148248945904371222901234489777462577335913727506149654669131117576695905166283990507628911369216093774996342026511910105167543 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.731951 | [
[
-15.39546751,
32.198583,
15.65249184
],
[
4.76283611,
-8.50434073,
22.77267861
],
[
22.02834598,
13.6578869,
-2.80918757
],
[
-3.42187043,
-39.19640372,
4.74969682
],
[
3.80445082,
-15.61441086,
-6.68465113
],
[
0.25915798,
-9... | [] | null | null | null | null | null | null | 43.855213 | 26.526653 | null | CO_2796600528365722207308481 | 2796600528365722207308481666312179444440912267603367246725222206288351899142716920723421377393272301048490018381295933887124427616304096774104572671683456 | 9949869752146635572901820739347161942327149363439704806407587643023478763933577420813078674701947917013337654785583277023829854145374633879801290118420792 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45357098,
6.84539198,
2.28904901
],
[
4.439774,
2.31820599,
2.34044302
],
[
1.48645001,
7.01820899,
2.35532
],
[
1.45000599,
2.42340198,
2.31805602
],
[
2.94955499,
4.67174599,
0.03580397
],
[
3.01225598,
9.28516999,
4.6... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_306"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2625766637123041536641779 | 2625766637123041536641779075264691041015074375740507668612386846502505967938906677225219009960238810874218449352796951732896926768093178018366296716839675 | 2025-04-16T18:55:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,982.913413 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-90.6123889,
-90.35188043
],
[
0,
90.6123889,
90.35188043
],
[
0,
90.6044761,
-90.37241468
],
[
0,
-90.6044761,
90.37241468
]
] | [] | null | null | null | null | null | null | 127.970092 | 85.310429 | null | CO_1818069966920006138791908 | 1818069966920006138791908152398972627774523788594208736950037521486477547758952338558062412162767133231782149984898715572876663667492522728094872820212222 | 7760153561464039663693002972441960908474625277496754565554325959867315960242609451935690926545024013831596917754320075145891995435890332441099445585696076 | [
[
3.49045516,
0,
0
],
[
0,
2.9448569,
0
],
[
0,
-0.00006652,
4.62300899
]
] | [
[
1.74522748,
1.47239514,
2.31150464
],
[
0,
0,
0
],
[
1.74522748,
0.57389626,
0.90095641
],
[
1.74522748,
2.37089407,
3.72205282
],
[
0,
0.89847237,
3.21246193
],
[
0,
2.04631791,
1.41054735
]
] | [
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_1881"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2625828970967443274653080 | 262582897096744327465308098041007194106388746604180218130925227312219264395053816819754453692246996342969469275324426321215805085881321688618133120346606 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,909.167032 | [
[
7.4086525,
-7.92102168,
73.99572582
],
[
-7.4086525,
7.92102168,
-73.99572582
],
[
7.3863272,
7.9304877,
-74.01228613
],
[
-7.3863272,
-7.9304877,
74.01228613
],
[
7.4086525,
-7.92102168,
-73.99572582
],
[
-7.4086525,
7.921021... | [] | null | null | null | null | null | null | 74.80153 | 69.810006 | null | CO_2996041725248239495746552 | 2996041725248239495746552490682260326559624668970980627900162610787790249874786908483723368213310361323616001107821751457585298114875154482109065751369474 | 3328274016176274459426711676960270757254308311953972121963622166309402682902600982256037704280856461821236023614694880259342029101126841770499424523936499 | [
[
8.21003747,
0,
0
],
[
0.00002748,
4.20716716,
0
],
[
0,
0,
12.404062
]
] | [
[
2.97576013,
2.49316344,
4.60181853
],
[
5.23430502,
1.7140039,
7.80224359
],
[
7.08063833,
1.7140054,
1.60016297
],
[
1.12942688,
2.49316213,
10.80389933
],
[
2.97574645,
0.38957992,
1.60021272
],
[
5.23431876,
3.81758754,
... | [
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_4065"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2625036606277122919926731 | 262503660627712291992673116107314495407599384346553731097845576842285680518807206665710374508251893854019738614994233907576165448863183202356398862231630 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.353188 | [
[
0.64661491,
12.71618791,
-11.19984512
],
[
-28.74367577,
18.8753586,
-17.89479467
],
[
1.58107976,
36.11512895,
-45.16927628
],
[
3.20615952,
-14.53731862,
47.18853609
],
[
-6.92196653,
12.62194018,
-56.01005546
],
[
2.69309047,
... | [] | null | null | null | null | null | null | 78.350305 | 42.864718 | null | CO_1101464609038302010593529 | 11014646090383020105935291087635513993480347098246798384039646201357765984122473381677743897554198049154883498867046476801522896931291916967194325488636561 | 11026292419741144869212818673343384615863398972119099103838192985756853111784618748139658948736777292319324848727514487792427315385963903357949838138446640 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.73490899,
3.37209598,
3.318684
],
[
3.6334,
2.22039297,
5.86782501
],
[
4.40112999,
2.194245,
1.20287101
],
[
0.74620999,
3.32284101,
8.057385
],
[
1.811317,
0.52117699,
1.36311302
],
[
3.28864102,
5.02603598,
8.06321399... | [
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_2132"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2628214088681229177870281 | 2628214088681229177870281414545310168089733984234650437591567370181533037856163323581350562269936634895172115120153506588464232021308511652886122989022343 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.873097 | [
[
37.92774522,
-1.65332381,
-11.0585402
],
[
-30.9044786,
1.4798779,
-10.54357533
],
[
-27.57095782,
10.23132196,
-25.48682797
],
[
32.68948756,
-3.01102476,
-25.95582002
],
[
38.46634373,
-25.6228996,
13.13165788
],
[
12.38265169,
... | [] | null | null | null | null | null | null | 82.339167 | 38.942708 | null | CO_1334064288097847120230233 | 1334064288097847120230233208884966062715546180276092699223488383726290728650199626907042022910199488694961975854366691873257127163867354439771876522528063 | 96998817686582244012669228655773923578356208331308062330704770194688357525847505787221204531719663410805595628954029824806191346392528159910739550333132 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.554831,
7.01833298,
2.20512902
],
[
4.551658,
2.30742602,
2.36267403
],
[
1.57613798,
7.111913,
2.32600098
],
[
1.42962298,
2.230325,
2.335222
],
[
2.81108401,
4.499799,
0.23808298
],
[
3.00145801,
9.21227497,
4.385112
... | [
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_745"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2627051824385488796271692 | 262705182438548879627169219315094594690995139878259526022669356734817056321886174443610620760491524989393905685748036971454285762827006606029714918302786 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.158425 | [
[
38.29801191,
-6.83223181,
91.50092283
],
[
11.41695525,
23.99763807,
-89.82011743
],
[
23.98973207,
-4.71945191,
-54.30841511
],
[
-26.89537122,
-27.93685899,
57.73306981
],
[
-29.22817178,
4.15400828,
17.39115681
],
[
37.10417902... | [] | null | null | null | null | null | null | 99.427541 | 49.889326 | null | CO_5673801506809320320265343 | 5673801506809320320265343009682549403043057730247207699428016408489903739062141092045336840602709163197869474665917638566779166011656302352941593319996543 | 1724264644928451008930620471960077429939278321971224518666815012175188195849674131346835129611995107643462490246051922279330954211352356344110877690692408 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.77714898,
3.20181299,
3.39114398
],
[
3.352204,
2.20315301,
5.84999798
],
[
4.33766698,
2.11042899,
1.54991503
],
[
0.87147301,
3.42515701,
7.721937
],
[
2.035825,
0.24935499,
1.294985
],
[
3.230168,
5.12770803,
7.856891... | [
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_2754"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9158213761312197056125362 | 9158213761312197056125362103829200906540831188989180462830974195432219486900199146981047232532120457740435741994934211067234514595375946226550956336680719 | 2025-04-16T16:45:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,037.373064 | [
[
-9.58257313,
40.76769581,
-6.15511973
],
[
-32.77065178,
37.92596097,
17.94835865
],
[
13.26739371,
-11.09466223,
-9.72359124
],
[
-3.30975408,
-34.55303702,
-39.73140623
],
[
1.86044328,
5.48878228,
-14.80823763
],
[
30.81815783,... | [] | null | null | null | null | null | null | 73.512049 | 32.177861 | null | CO_4427594371738217483745730 | 4427594371738217483745730415514133041868411792458745364871581477213370803137212944030511380396839679581251348627348363837759281251004910179230768087549635 | 5287299592879811090678401206869916149931723671756050136956730918395797299005404806239413788936647761337148362506450099191720278228167028892682886903985893 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.99290343,
4.62424646,
6.16084464
],
[
3.73709398,
6.72052202,
1.29287601
],
[
2.00426746,
0.81166043,
6.0876826
],
[
3.827666,
2.95210599,
1.22543999
],
[
-1.87502253,
4.71826845,
6.07328565
],
[
-0.09936298,
6.67971298,
... | [
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_7683"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2635728024838144854552967 | 2635728024838144854552967959094976511822151261241845929804669289766359014995586021484472983704845610598394535636895972052197730603956896100659915241875182 | 2025-04-16T17:35:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.135482 | [
[
-18.74030142,
-0.4399224,
-11.38592637
],
[
26.4120717,
-16.77443034,
10.46178825
],
[
46.15284135,
-12.99767119,
15.83734177
],
[
-15.25661841,
21.99628879,
13.47272213
],
[
-6.94755911,
7.7111389,
-15.42550996
],
[
4.47887604,
... | [] | null | null | null | null | null | null | 79.802835 | 33.605649 | null | CO_1301326610203985447887995 | 13013266102039854478879954726987967448269769414697201648067944316010796949073570772097542389751283522401822464938367339827644902406498688497508781728572455 | 7113515953496008603670782345687546254737097697858768418848747493320457185676032391314508590252441877335549207583425626152589730609280837928870328429813306 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49288599,
6.91508298,
2.443718
],
[
4.429758,
2.34316898,
2.21998498
],
[
1.48364198,
7.24596302,
2.48872802
],
[
1.587441,
2.36852397,
2.19281501
],
[
3.024776,
4.60194402,
4.55114798
],
[
2.98802898,
0.18242301,
0.0787... | [
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_582"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2635486780446159180182422 | 2635486780446159180182422532756228983171459842295661708559978126444686708728834082979722543119896652987490358686788858317496357485906669705850424993683183 | 2025-04-16T20:44:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.706804 | [
[
0.01735787,
-0.01735787,
0
],
[
-0.01735787,
0.01735787,
0
],
[
0.00742299,
0.02629219,
-5.91593628
],
[
-0.00742299,
-0.02629219,
5.91593628
],
[
0.02629219,
0.00742299,
-5.91593628
],
[
-0.02629219,
-0.00742299,
5.915936... | [] | null | null | null | null | null | null | 5.915999 | 3.952182 | null | CO_1130429201325206921231484 | 11304292013252069212314846582030835444777164837007154048985568427160642843571192842272444300369328285751224775996702977816930564724265635131462544583050222 | 1183950893457854784843876853608705497985305726748664041177758035138957504226670985029524509530572123400105869372589047557421243998293044476820066977381358 | [
[
3.59572432,
0,
0
],
[
1.05497271,
3.4374796,
0
],
[
-2.32538097,
-1.71876379,
4.64263445
]
] | [
[
0.7911195,
2.57824148,
1.16065834
],
[
1.53419634,
-0.85952583,
3.48197542
],
[
0.26378079,
0.85936513,
0.75624709
],
[
2.06153489,
0.85935044,
3.88638667
],
[
-0.26375309,
-0.85934467,
3.07756416
],
[
2.58906876,
2.57806014,
... | [
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_6484"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2638148034784892627533352 | 2638148034784892627533352195793360689677304011344911477981224353527902240700591240225620676479754690631574898328800366001478762516620389912531743098865069 | 2025-04-16T18:29:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.670374 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.43643764,
-1.49028135
],
[
0,
-1.43643764,
1.49028135
],
[
0,
-1.4693275,
-1.47746425
],
[
0,
1.4693275,
1.47746425
]
] | [] | null | null | null | null | null | null | 2.083704 | 1.384519 | null | CO_4328071777363305068220338 | 4328071777363305068220338352293902326001287999271744864015912763901123067543849304121555611132814825795053091827039203576297021092866250547250752313766331 | 1137552387567898283225673617106644321456894303753363025446603377120584150842650795447830299718498674572295336564937131956609699582088086198471363977188456 | [
[
3.27981125,
0,
0
],
[
0,
4.20461392,
0
],
[
0,
-0.00006174,
4.71898316
]
] | [
[
1.63990562,
2.10227604,
2.35949168
],
[
0,
0,
0
],
[
1.63990562,
0.81940528,
0.91966037
],
[
1.63990562,
3.38514679,
3.799323
],
[
0,
1.28284578,
3.2791529
],
[
0,
2.9217063,
1.43983047
]
] | [
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_1673"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2638393295853549270517173 | 2638393295853549270517173355962082293876384338889213818702686614470357444405179547168037356424225173194369735671488787784700457699143608079082426481589910 | 2025-04-16T18:21:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,873.82639 | [
[
7.32398972,
1.04099116,
53.14280532
],
[
-7.32398972,
-1.04099116,
-53.14280532
],
[
7.32315732,
-1.00742973,
-53.20486987
],
[
-7.32315732,
1.00742973,
53.20486987
],
[
7.34294299,
1.0115294,
-53.19326993
],
[
-7.34294299,
-1... | [] | null | null | null | null | null | null | 60.029027 | 53.291719 | null | CO_1062132385468389846202366 | 10621323854683898462023664240827786059101434373118750205899673382576701745030935220258235825990992685254430105239556742017127498106404464996423915860420614 | 6476728642889644126102750138195089470495573660033830040032583145627714132121228128297314457234363625465432492749741009819650118874174093876894669030766365 | [
[
9.74335409,
0,
0
],
[
0.00003029,
3.45662506,
0
],
[
0,
0,
15.50085456
]
] | [
[
3.53151495,
2.04839269,
5.75070662
],
[
6.21186903,
1.40823204,
9.75014841
],
[
8.4030258,
1.40823315,
1.99965897
],
[
1.34035825,
2.04839171,
13.5011962
],
[
3.5315002,
0.32008023,
1.99972113
],
[
6.21188384,
3.13654463,
... | [
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_4184"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2645474590599075251341734 | 2645474590599075251341734043775964876716302405270765235141945311878940391255014903211491122723761393423520448977203198561605033938760869852636239544896669 | 2025-04-16T21:40:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.521652 | [
[
17.35482499,
-24.05285296,
14.9330032
],
[
10.78165347,
25.73671584,
-29.9070398
],
[
-15.53912321,
-17.26410359,
-10.80170499
],
[
-29.72039174,
8.88272322,
-17.82567802
],
[
-17.89243708,
8.57066604,
30.50978751
],
[
-8.54677362... | [] | null | null | null | null | null | null | 68.780227 | 32.193736 | null | CO_4024288720366119068725815 | 4024288720366119068725815478613295031289699361536891905229766542063073420274132631603052525743197029427673299988382174107919821689973974072574762924976525 | 6547359612029518953136132471829020026685113355117667237401859084570995744275347667200032646888231540878089486806740210480753967590525176874160258596318620 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.61037,
6.67379498,
1.34814202
],
[
3.85242102,
2.89100502,
1.32013102
],
[
0.05543402,
6.67205002,
1.06834198
],
[
0.21996898,
2.83412201,
1.03847998
],
[
5.84774623,
2.86799221,
3.3802388
],
[
5.99521623,
-0.92586979,
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_5840"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2645527367418237308512096 | 264552736741823730851209668080415228161866286904546053271777998683976844299992249935122563202889320621680654714791563768222369281027225015687761597889341 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.8513 | [
[
0.04127831,
-0.04015203,
-0.000203
],
[
-0.04127831,
0.04015203,
0.000203
],
[
0.02666308,
0.07335645,
44.09948839
],
[
-0.02666308,
-0.07335645,
-44.09948839
],
[
0.07448301,
0.02591449,
44.11456541
],
[
-0.07448301,
-0.02591... | [] | null | null | null | null | null | null | 44.114636 | 29.423926 | null | CO_1871364446544302355849233 | 1871364446544302355849233759179269776348364965645210991102864308082643516640888349076511738369045564559229374722527805035428770971890882967432754369564459 | 7635791933306842406748933858765924708111523939607428011049631904604561486396693616675244144345480902594990525745319812449703129069496585542635902277251993 | [
[
3.43990414,
0,
0
],
[
0.68116198,
3.37178867,
0
],
[
-2.0605644,
-1.68591997,
4.41242067
]
] | [
[
0.51075291,
2.52897045,
1.10310529
],
[
1.54974882,
-0.84310175,
3.30931553
],
[
0.17032654,
0.84294224,
0.71874732
],
[
1.89017508,
0.84292637,
3.69367354
],
[
-0.17030396,
-0.84292377,
2.92495756
],
[
2.23080548,
2.5287923,
... | [
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_6375"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2651033540466044332696208 | 2651033540466044332696208151280036824962024485630735806190202725021475341868789818949439971243412943436073323163899697593652011017533492070930663330387957 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.464475 | [
[
19.88346671,
64.74660456,
10.57124578
],
[
9.80554622,
-59.36739192,
-24.51110577
],
[
-7.37192176,
49.16573418,
-5.39724236
],
[
-12.83257182,
-45.71783741,
-1.82202652
],
[
-35.56219495,
-21.57152041,
-0.13556087
],
[
4.19884775... | [] | null | null | null | null | null | null | 80.227841 | 40.891575 | null | CO_4785122612800301049701029 | 4785122612800301049701029100254793538278257096057442226638645459012738575385070302702827641414245898086435179019847216033214611565710469424228590655090337 | 2864592232431032843922045370628541602279853947327640589991992679310323856753592957090024256419391643480871328432202124988218241959425247322698724175469253 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.393268,
6.81870398,
2.36382298
],
[
4.44649498,
2.41518502,
2.39800698
],
[
1.48532201,
7.011173,
2.267837
],
[
1.463147,
2.36955899,
2.33274101
],
[
2.96086297,
4.638878,
4.63777398
],
[
3.00564799,
0.024665,
4.58681601... | [
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_171"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2651837663384429495604661 | 2651837663384429495604661874255761180932589042119923295500932079479330299942611937226524476088160520937295248715434979724751499375652692934295129186547952 | 2025-04-16T17:11:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.644783 | [
[
20.77911615,
-17.79613244,
21.2624924
],
[
0.12308635,
22.39158832,
6.14226752
],
[
-19.16984104,
13.77886736,
-7.13121991
],
[
-12.20415425,
-4.95317132,
44.16193063
],
[
-1.20113697,
65.10693664,
-2.9336383
],
[
-12.84433966,
... | [] | null | null | null | null | null | null | 77.684269 | 29.458259 | null | CO_5294012727512528838341709 | 5294012727512528838341709272482558221679758187126576069973491224923905208907287828391876699789535047669360716563245481653898467050485665554744255694256761 | 4935635535481279505606966935750109769621059676087651463879688284984933808585117494035435545931288334653152156271203565977866076659173579489176417907289757 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76980301,
6.68375902,
1.137783
],
[
3.84518399,
2.855243,
1.18570497
],
[
-0.001674,
6.621491,
1.21040803
],
[
0.02154201,
2.83417402,
1.21299898
],
[
5.72692622,
2.7236362,
3.67301781
],
[
5.7058692,
-0.96460779,
3.6692... | [
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_4928"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2652370694700545002586837 | 265237069470054500258683707082587344722009978135516178772123577566926750913370261112993475435068128647622741624694031586717181895522244629379226672297441 | 2025-04-16T17:13:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.479239 | [
[
13.24762219,
-11.93212311,
-3.70596329
],
[
30.39093389,
8.27942284,
20.00125691
],
[
-26.62005159,
-7.37216666,
-16.78792637
],
[
-41.46868615,
7.21421736,
37.17680811
],
[
19.97173255,
24.84690869,
-11.70376978
],
[
8.5668529,
... | [] | null | null | null | null | null | null | 78.699272 | 33.223563 | null | CO_9778562642773080579856024 | 9778562642773080579856024841389034138508624892909786373413434335088986625982126120772319954016535157015384044469050040356119926823068789108980463382207337 | 4540018413706299304007351512638554383449610335660019196343832036050117606198349502555273121059754315156205914688010968483876612145950384329125459913232069 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48663402,
7.00173999,
2.31044899
],
[
4.50378598,
2.28081401,
2.33884099
],
[
1.48364002,
7.11518803,
2.321965
],
[
1.55487199,
2.28689399,
2.22712199
],
[
3.02606603,
4.35975002,
0.07933701
],
[
2.88350398,
9.24981999,
... | [
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_705"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2648569984140862531481509 | 2648569984140862531481509544038595929450418004466739538051677137254576058192260176867072561113230893724571704333319776912002068261286557037105913972877752 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,049.376564 | [
[
11.76863275,
-81.84070419,
-77.32093488
],
[
-84.95584162,
130.10615756,
-154.00048787
],
[
-78.72503532,
107.24958624,
37.14186842
],
[
-223.90329007,
-220.34339614,
201.39843136
],
[
-195.99781669,
667.60974809,
245.49084615
],
[
... | [] | null | null | null | null | null | null | 857.961265 | 184.078733 | null | CO_1236960671670968536533270 | 12369606716709685365332701815238091099048525956321420969350872206729672399690104972949109456013766147104640124931054189227575618160622385497098120406079715 | 13081983218868550564435553373198671997103865687740858846653104079167662440799946482320463575495662476609278955533189837176415183408267529395566753513899674 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.08655703,
6.79420101,
1.47458998
],
[
4.268127,
2.59283798,
2.29885398
],
[
0.11582399,
6.19421799,
0.82854901
],
[
0.24826203,
2.546891,
0.039916
],
[
-1.1204978,
2.52678925,
3.82746084
],
[
-0.78019576,
1.33672422,
2.8... | [
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_5688"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2648594937761672952452887 | 264859493776167295245288723382900368237481116603317728303928599337225798977487920495922475826716720675810058670076321705031516796353125082064333294925539 | 2025-04-16T21:12:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.222715 | [
[
0.01271234,
-0.01271234,
0
],
[
-0.01271234,
0.01271234,
0
],
[
-0.0004128,
0.01299915,
-4.32473279
],
[
0.0004128,
-0.01299915,
4.32473279
],
[
0.01299915,
-0.0004128,
-4.32473279
],
[
-0.01299915,
0.0004128,
4.32473279
... | [] | null | null | null | null | null | null | 4.324752 | 2.889161 | null | CO_8039236434863974973165062 | 8039236434863974973165062518773930880893552339282028956493510104537852571287696121575928331223759834607535693570617679492078288837068440080996364121454785 | 3885982705652796061610732979398576746402049161274795698366452031899624797297021357099990746290343378310527516159398555886823470958953233286616419603055254 | [
[
3.6794343,
0,
0
],
[
0.90569872,
3.56622301,
0
],
[
-2.29260001,
-1.78313756,
4.73347712
]
] | [
[
0.67915456,
2.67480383,
1.1833692
],
[
1.61337862,
-0.89171825,
3.55010761
],
[
0.22646326,
0.89155067,
0.77104469
],
[
2.06606975,
0.89153482,
3.96243213
],
[
-0.22643697,
-0.89153023,
3.1377831
],
[
2.51896998,
2.67461567,
... | [
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_6692"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2636258901861789360856651 | 2636258901861789360856651760250920024867043842807278556334749970851880248949752803530611905101875199496815872621103336543485111693638613534741227960608925 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.890646 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
11.54347676,
-13.87449334,
-16.64226981
],
[
-11.54347676,
13.87449334,
16.64226981
],
[
-11.54368683,
13.89618191,
-16.64962287
],
[
11.54368683,
-13.89618191,
16.64962287
]
] | [] | null | null | null | null | null | null | 24.567672 | 16.372666 | null | CO_1055246635334733459470686 | 10552466353347334594706869249666177325981418011851328509011867090370759692307235979674816350020608373984310526537789179080872841930901086818511999353896156 | 7715998424508666130386064487577210321600420576072517438407068549951049338326110224648551232363944030970390734497350007574347781141494719359833282611718909 | [
[
3.22803248,
0,
0
],
[
0.75443327,
5.00126042,
0
],
[
-0.00000474,
-0.00006565,
5.07220851
]
] | [
[
1.99123021,
2.50059729,
2.5361042
],
[
0,
0,
0
],
[
1.7610431,
0.97465914,
0.98849869
],
[
2.22141732,
4.02653544,
4.08370964
],
[
0.23018505,
1.52591155,
3.52460397
],
[
0.52424302,
3.47528313,
1.54760436
]
] | [
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_1454"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2636589041485118104425287 | 2636589041485118104425287528177751329587790607293899805260891667182077583746313795350827179210107650754353080845925010046535227182373159162089734498726009 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,926.423631 | [
[
5.50391535,
-23.18222276,
19.47798032
],
[
-5.50391535,
23.18222276,
-19.47798032
],
[
5.53834428,
23.19581648,
-19.48319266
],
[
-5.53834428,
-23.19581648,
19.48319266
],
[
5.50391535,
-23.18222276,
-19.47798032
],
[
-5.50391535,... | [] | null | null | null | null | null | null | 49.316913 | 28.889174 | null | CO_6419494683217468675359650 | 6419494683217468675359650058604118589735935280818422293866520004023157621757428904799599270739961175557278630336929258846836701811653845862783016972404509 | 589981599358858100633296500032857167278011371147671767674634117890183390568708527544565619982102629199011768556916670227595819267809022299616504198716530 | [
[
6.52144835,
0,
0
],
[
0.00003246,
6.27976505,
0
],
[
0,
0,
11.1440106
]
] | [
[
2.36373063,
3.7213829,
4.13434855
],
[
4.15775017,
2.55838203,
7.00966243
],
[
5.62434115,
2.55838419,
1.43761243
],
[
0.89713972,
3.72138105,
9.70639874
],
[
2.36371447,
0.5815005,
1.43765713
],
[
4.1577664,
5.69826462,
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_3759"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2636051582538115731728690 | 2636051582538115731728690988244497015894859703566396359423350544560215033182924745067545898144150163262322799725208085760105323075621485743060300876470057 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,989.425896 | [
[
-161.37435443,
121.0231365,
106.8319331
],
[
-123.09707976,
116.49840655,
-271.51477546
],
[
383.46202,
31.03652049,
156.86829094
],
[
72.87603307,
-442.01147766,
519.42709374
],
[
-958.21247246,
1219.20969211,
971.44213514
],
[
-... | [] | null | null | null | null | null | null | 2,018.158175 | 424.772824 | null | CO_1173124152744637240682554 | 11731241527446372406825546423936779262752961059858677949222470151969100163932000629655890724998528535592778999709898307998665021865825893546362667317129213 | 11208845636801040412895107609398648303747158379986218398608097851185260591018501220094427424491086063107336313871709785277311002677422551840083164522863016 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.95367999,
4.94482701,
0.34010402
],
[
5.57882322,
3.62436324,
2.89381479
],
[
1.15690403,
6.321015,
0.05845101
],
[
0.41298998,
3.20607302,
0.87319501
],
[
-1.77609978,
2.9188382,
4.54893083
],
[
5.72826621,
1.64931224,
... | [
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_5654"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2654200365646982520553388 | 265420036564698252055338893185730251659469760802960179256195535580488613415978173456951360057630949045873191988422753158251960533488714470438102061105541 | 2025-04-16T18:07:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.147969 | [
[
68.33380511,
-15.09281322,
6.19022052
],
[
-68.33380511,
15.09281322,
-6.19022052
],
[
-109.69597202,
-8.55144718,
63.82981949
],
[
109.69597202,
8.55144718,
-63.82981949
],
[
68.33866071,
-15.08950404,
-6.24936746
],
[
-68.338660... | [] | null | null | null | null | null | null | 127.211323 | 86.917179 | null | CO_8993391397479341558419283 | 8993391397479341558419283804778668290817675696985842901486777391978157159541414293992784907415519786365268490333634532586512194256159424555348339012255177 | 6591378378773873362866684264079835407286584201160176123806787630572389801226845462232620162397217847317396517811493153113839913847078999805813921183254147 | [
[
4.73342849,
0,
0
],
[
0.9976087,
4.93803588,
0
],
[
0,
0,
8.51489647
]
] | [
[
2.30682208,
2.92627549,
3.15896597
],
[
3.42421488,
2.01176051,
5.35593084
],
[
4.48870319,
2.01176228,
1.09844841
],
[
1.24233379,
2.92627391,
7.41644848
],
[
1.80801784,
0.45725773,
1.09848256
],
[
3.92301913,
4.48077841,
... | [
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_2981"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2655426598720464681092847 | 2655426598720464681092847293238638101829660213252158046178162868239372318974815854334631363761516020773068460714999735894195622715327962938945593340252965 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.292176 | [
[
0.00492553,
-0.00492553,
0
],
[
-0.00492553,
0.00492553,
0
],
[
-0.00703822,
-0.01050849,
-70.17646385
],
[
0.00703822,
0.01050849,
70.17646385
],
[
-0.01050849,
-0.00703822,
-70.17646385
],
[
0.01050849,
0.00703822,
70.17... | [] | null | null | null | null | null | null | 70.176465 | 46.786632 | null | CO_2951733669034220931123395 | 2951733669034220931123395639311753810907233862387883167208236394409267469130186697037243815342403224956248863162402910125338203479278799673637719189621183 | 4349213654116603514484160005018533163371443487803107175897472962337608490982084405292258198858514522469959545655483069655865733551969442740769169819339511 | [
[
3.95939533,
0,
0
],
[
1.863238,
3.49358777,
0
],
[
-2.91135386,
-1.74681621,
5.22901296
]
] | [
[
1.39733508,
2.62032537,
1.30725289
],
[
1.51394424,
-0.87355394,
3.92175942
],
[
0.46585053,
0.87339249,
0.85176337
],
[
2.44542862,
0.87337893,
4.377249
],
[
-0.4658129,
-0.87336987,
3.46626985
],
[
3.37709197,
2.6201412,
... | [
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_6736"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2655057781825941247895806 | 2655057781825941247895806402169187814404869536811951279955403285180990302041499545491181906456912577396260869054970851974887894467691085026174582063486772 | 2025-04-16T16:55:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,909.061946 | [
[
-5.7540201,
-57.87128243,
14.17201937
],
[
5.7540201,
57.87128243,
-14.17201937
],
[
-4.67953063,
-30.89263376,
4.96515603
],
[
4.67953063,
30.89263376,
-4.96515603
],
[
-5.7540201,
-57.87128243,
-14.17201937
],
[
5.7540201,
5... | [] | null | null | null | null | null | null | 102.414833 | 65.38839 | null | CO_1296913120555941616355191 | 12969131205559416163551911199413750673453235263103445436974987284823494086159103087413764847200520264756123735667004827512284626133686989731864209525129345 | 10493979067930275425617782127026109518714281007860811510311563551205415802120252033491724228082414276835729820600545953889495468712043036808100401242089156 | [
[
6.57143098,
0,
0
],
[
2.69002687,
6.45597755,
0
],
[
0,
0,
12.01354851
]
] | [
[
3.97593515,
3.82580644,
4.45694081
],
[
5.2855228,
2.63017129,
7.55660783
],
[
6.76335516,
2.63017349,
1.54978548
],
[
2.49810284,
3.8258045,
10.46376323
],
[
2.63092184,
0.59781764,
1.54983364
],
[
6.63053614,
5.85816028,
... | [
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_3235"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2656055928566164020121365 | 2656055928566164020121365426499371710967454354631103347012535474734006214366614174007537960238945359667841574219477505880108203606204644819163047282310791 | 2025-04-16T20:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,952.415896 | [
[
39.00629953,
-10.00022627,
5.66190656
],
[
-39.00629953,
10.00022627,
-5.66190656
],
[
-58.01296504,
-17.75162196,
39.91820124
],
[
58.01296504,
17.75162196,
-39.91820124
],
[
39.01026641,
-10.00666285,
-5.76186296
],
[
-39.010266... | [] | null | null | null | null | null | null | 72.729116 | 48.082692 | null | CO_1344334999674196078843093 | 1344334999674196078843093997968174034607565635349802352649433795901420917663810548818476790213102882650581034927582471803855748869388840158862202720775400 | 11343985732217160032758869345321994013445852610303505889248921179235756959683821657142691730687531533214169969784221270376584563850828726648787616295311637 | [
[
4.8788735,
0,
0
],
[
0.77455914,
5.13450279,
0
],
[
0,
0,
8.75690904
]
] | [
[
2.22735999,
3.04270155,
3.24875082
],
[
3.42607258,
2.0918011,
5.50815841
],
[
4.5232696,
2.09180283,
1.12966878
],
[
1.130163,
3.04270001,
7.62724056
],
[
1.84008053,
0.47545024,
1.12970389
],
[
3.81335206,
4.65905255,
7.... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3101"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2634691287874879200701663 | 2634691287874879200701663307638482022557210073946352567091088139431039883216340928383985563773059196471446493493421358538537833525292355293839403167527199 | 2025-04-16T15:43:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,983.6216 | [
[
-121.1079669,
145.17020208,
128.51161687
],
[
-266.63713669,
61.08443826,
-129.05887702
],
[
-156.56254408,
260.73768371,
-234.62646137
],
[
119.20997436,
-187.18465095,
560.82702706
],
[
-1047.49616013,
1760.46582747,
992.60912755
],
... | [] | null | null | null | null | null | null | 2,458.111319 | 503.194329 | null | CO_7743754079092495178785584 | 7743754079092495178785584703896387578240538757964933632571501738905426766860027044363104191266571371015890677498677633214874225780928368494454646959610738 | 7348780573938859955984225847199101006894363309828001016825523726035014452408273526291063048641676868778508550747914099648523632464648233245334575568516935 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
5.88230198,
5.44890301,
0.70467597
],
[
5.50437602,
2.292901,
2.21575701
],
[
-1.19809878,
4.32626723,
4.1585808
],
[
0.714745,
3.87200301,
1.38362198
],
[
-1.51558979,
2.68122725,
4.68990381
],
[
5.47281822,
1.41189322,
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_5712"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2633287602188436215530541 | 2633287602188436215530541573820399616212527816239656909747194224102460543069276405442296343814471164776153602476332865195128486754774145729668619253094457 | 2025-04-16T16:03:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.387013 | [
[
-0.03468091,
0.03468091,
0
],
[
0.03468091,
-0.03468091,
0
],
[
-0.01430747,
-0.03499575,
-28.57718427
],
[
0.01430747,
0.03499575,
28.57718427
],
[
-0.03499575,
-0.01430747,
-28.57718427
],
[
0.03499575,
0.01430747,
28.57... | [] | null | null | null | null | null | null | 28.577209 | 19.067822 | null | CO_3333166328865760463668759 | 3333166328865760463668759893261291554520130692680237363788300760565588777360953572845581304529796688272168532092208229032691103205622897978312742861185577 | 2194537444022699930134424697668987336129218190435940088713713941469234452984799422950146418512265489900300009719027167052236745000150577654339284473011274 | [
[
4.08966381,
0,
0
],
[
0.80982591,
4.00868209,
0
],
[
-2.44978212,
-2.00437153,
5.24587791
]
] | [
[
0.60722846,
3.00666486,
1.31146962
],
[
1.84247915,
-1.0023543,
3.93440846
],
[
0.20249933,
1.00216466,
0.85451071
],
[
2.24720816,
1.0021458,
4.39136743
],
[
-0.20247249,
-1.0021427,
3.47744955
],
[
2.65217985,
3.00645306,
... | [
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_6388"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9164782437451021475560428 | 9164782437451021475560428883512061668049742627965838938259866869316450180707069810563184387098154415472992403150029046306606150411448836741687906513404764 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.449174 | [
[
2.60681187,
-6.9864518,
27.04325258
],
[
-2.49079177,
-12.78576633,
-26.34246524
],
[
-22.69696429,
14.39678324,
45.21664151
],
[
16.57477605,
-28.64315963,
6.41737736
],
[
37.55874468,
-7.15502851,
0.770184
],
[
29.5932683,
-... | [] | null | null | null | null | null | null | 84.241179 | 36.417333 | null | CO_6565180640833911719192967 | 6565180640833911719192967960608214211068531181620979885821043030924409380004204971880024552740544276998842350225863230304359134378178685429249064409538708 | 9652396619973755920658390630554491985905838091857728227912418028024566598402326248776335599777587560814105225375650396679740811003067278308058937075314600 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.698944,
6.69459001,
1.20059602
],
[
3.73045497,
2.79462199,
1.24632699
],
[
-0.08796799,
6.64978198,
1.206024
],
[
-0.02480799,
3.04172798,
1.31459101
],
[
5.63787321,
3.0620042,
3.53440983
],
[
5.61215323,
-0.96948278,
... | [
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_5509"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9167156374560422105410027 | 9167156374560422105410027915368083653910574034699718339075705734666436286468797442922809506175250618635184014421262588366415143324152376867424056407708226 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,894.489589 | [
[
-41.82864735,
58.88312666,
-107.56797524
],
[
41.82864735,
-58.88312666,
107.56797524
],
[
-41.74112328,
-58.88720565,
107.66835859
],
[
41.74112328,
58.88720565,
-107.66835859
],
[
-41.85208506,
58.90224783,
107.57613294
],
[
41.... | [] | null | null | null | null | null | null | 279.063197 | 186.036178 | null | CO_9123981713013772612125154 | 9123981713013772612125154521635866297854566459612119485196400425920834915412650692066256566348030603677667567826250684067479451977183120263402834694487295 | 5677624869519707296605360591722764472101942014374087503215942276450450682227867708357636379554753814244268169291614359072902565715394187973077454212330911 | [
[
6.32347567,
0,
0
],
[
0.00002117,
3.24041385,
0
],
[
0,
0,
9.5537669
]
] | [
[
2.29196844,
1.92026631,
3.54437938
],
[
4.03152854,
1.32014769,
6.00938762
],
[
5.45359803,
1.32014884,
1.23246595
],
[
0.869899,
1.9202653,
8.32130119
],
[
2.2919579,
0.30005943,
1.23250426
],
[
4.03153913,
2.94035466,
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_4051"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9167317289861792509135942 | 9167317289861792509135942580394777090312491697028066343062647792989493882693231328879509102275646269256640095769920875452975798883278610491176112612120162 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.804712 | [
[
-11.48589012,
-26.5202209,
-13.37869835
],
[
-35.506721,
-29.64715392,
91.39161225
],
[
-18.67022611,
21.05882226,
30.48197013
],
[
10.33358044,
-69.25056242,
40.43798661
],
[
85.76362386,
22.66584454,
-48.90014642
],
[
-21.856963... | [] | null | null | null | null | null | null | 149.115491 | 59.875276 | null | CO_3573189679691766656915560 | 3573189679691766656915560632604559218434129803472618079091890513231442470211478141683886049571318932094164243619677267243725842537061609021719157979332308 | 5113991717623469428300030142452139445946498112917472514878253962665034917026745726632859007108396108305833584707588944560497484770298431820246148726394357 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45080401,
7.04686098,
2.47503402
],
[
4.43572998,
2.21319802,
2.25372998
],
[
1.47030698,
6.949484,
2.26811899
],
[
1.408738,
2.57886002,
2.09105602
],
[
2.84144301,
4.68229303,
0.11146299
],
[
3.00675301,
9.16391701,
4.... | [
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_282"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9170502844323074990080046 | 9170502844323074990080046576127733403087407935712046803748501376903862782328291751710327867231147702601266221032803690144530281436526866050913834410715530 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.022332 | [
[
22.96031309,
31.69400064,
7.80904546
],
[
14.64644036,
-10.45673673,
-8.57662696
],
[
-10.50906939,
-10.32564642,
-43.69393888
],
[
6.12372024,
14.6507501,
34.19260017
],
[
-0.52389211,
10.3800711,
-64.15659014
],
[
14.01569322,
... | [] | null | null | null | null | null | null | 76.767599 | 42.957557 | null | CO_9498017947112788586535213 | 9498017947112788586535213477807642752037242070060917491769111186170851555025687121105720558602971177997234308204627950900588319797552255824492902630118220 | 634750491827554206785571461632603596413653150109027813756721863160425617620277715540882582004785242097878456458899733896700770911546703753040372389346732 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.78519998,
3.35351398,
3.19365101
],
[
3.53787901,
2.265385,
6.00256899
],
[
4.45861599,
2.14352098,
1.26846703
],
[
0.74630598,
3.297017,
8.13076701
],
[
1.810577,
0.50292598,
1.33977202
],
[
3.23288802,
5.00592,
8.02366... | [
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_2096"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9185048832479251473173833 | 9185048832479251473173833750654949302131641646331268087922033416443535132194658022335340128834007693655527986077532729057204932600323315866770193187172156 | 2025-04-16T18:43:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.429572 | [
[
58.44086082,
-51.11545067,
-0.29467836
],
[
54.28601987,
58.12819465,
-13.49723714
],
[
-59.27451537,
-35.36809559,
-24.55135576
],
[
-81.74989898,
15.69569426,
-42.85376366
],
[
41.4472844,
15.73917643,
25.38787186
],
[
-0.683261... | [] | null | null | null | null | null | null | 112.775609 | 61.370218 | null | CO_3504191854312692942353419 | 3504191854312692942353419608001292050007325133807618589001089428689371085451314635771196659211078083399839121758862656587742096121686863036411743341483441 | 6810289748810149215078938682131545054877375284735877686711273243212703457437615471817512094623158344056126595785225726857055431023242111787488658011269222 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.62076198,
6.84037702,
1.23431498
],
[
3.73762601,
3.00269602,
1.21138102
],
[
-0.04303502,
6.551276,
1.34318701
],
[
0.13852802,
2.68556301,
1.30047098
],
[
5.7470022,
2.68790224,
3.57982483
],
[
5.64654325,
-1.14584978,
... | [
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_5134"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9185513419441272618874091 | 9185513419441272618874091522433806417669944245490187029209309634202527233796618734655084271676058373501871688345307437471915798571458534987604542042534347 | 2025-04-16T19:04:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.841806 | [
[
0.01280323,
-0.01280323,
0
],
[
-0.01280323,
0.01280323,
0
],
[
-0.01285928,
-0.01550396,
-47.45886053
],
[
0.01285928,
0.01550396,
47.45886053
],
[
-0.01550396,
-0.01285928,
-47.45886053
],
[
0.01550396,
0.01285928,
47.45... | [] | null | null | null | null | null | null | 47.458865 | 31.645279 | null | CO_8224270351563930985781532 | 8224270351563930985781532975634815520881018553995121832917671120868184659403982831062366249667454540828594444070923433461856712406565614062952063535470917 | 10744966880513666861635150382093092700041100274180845214199035567873430387520864492069238853687141176655721276545254774502762340644678578174240184201526248 | [
[
3.95603283,
0,
0
],
[
1.52154405,
3.65172555,
0
],
[
-2.73882517,
-1.82588726,
5.15701713
]
] | [
[
1.1410511,
2.73893474,
1.28925401
],
[
1.59770073,
-0.91309642,
3.86776242
],
[
0.38042714,
0.9129266,
0.84003582
],
[
2.35832451,
0.91291164,
4.31698066
],
[
-0.38039297,
-0.91290382,
3.41854428
],
[
3.11914456,
2.73874203,
... | [
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_6678"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9185777941820050897840787 | 9185777941820050897840787746304134384844578073368280463919329567526645717328682030943743175978321763345048491440916984203492702925754131620344554484198558 | 2025-04-16T18:33:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.119857 | [
[
0.23686777,
54.21416739,
37.17545081
],
[
-60.61405408,
55.62994505,
-3.92855161
],
[
70.32226027,
-24.01226038,
11.74469136
],
[
-10.89204843,
-22.98786462,
18.49718591
],
[
-23.00777628,
-28.40797788,
-15.16778603
],
[
30.872911... | [] | null | null | null | null | null | null | 108.819036 | 59.707431 | null | CO_1064137468905631269044459 | 10641374689056312690444597411169115293790169432499539107656050066859058417958827637106995845922773161051334070947487537045584197384722744383867646617002528 | 12518688598962021718877683531450315256222489875493309329027519755927683960188678258175402586492226344519314944339308066735591601064335481211407764901404344 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.61471601,
3.31750198,
3.21226101
],
[
4.04533999,
2.38262898,
5.99023699
],
[
4.11010398,
2.33825398,
1.35863698
],
[
1.614772,
2.09080101,
8.02381002
],
[
1.59873602,
0.69646198,
1.2926
],
[
3.309777,
5.34848998,
7.9320... | [
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_2251"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9173258521434171720513713 | 9173258521434171720513713280159245399923409448708176110267138940230555376678985361043311764899576768384175651709556799144561158474119715893488918160332168 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.401555 | [
[
-77.68584936,
-44.44929784,
26.20680642
],
[
-20.6972311,
27.97764777,
-15.88392331
],
[
-14.63858362,
5.2458627,
-26.48677158
],
[
-13.51104093,
-8.29037189,
-28.73745606
],
[
25.25701965,
-42.2868509,
4.64743153
],
[
44.56463928... | [] | null | null | null | null | null | null | 93.261074 | 41.650339 | null | CO_1238566761035035305871719 | 12385667610350353058717198493981946446787423443531058421843853056729563574134395436725463510520952514241889198763190575376136774839997609847619114657753689 | 9846982470870830477834190474944373887648141988258878240549247754685488431828813377423993014694332835943157282693431957223719325776984862252270194234856043 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.89473599,
6.842009,
1.09684098
],
[
3.85672402,
3.024961,
1.19537701
],
[
0.13782199,
6.57817202,
1.26293199
],
[
0.06290499,
2.75232501,
1.24073401
],
[
5.66596924,
2.9916232,
3.55913082
],
[
5.52640424,
-1.1181038,
3.6... | [
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_5458"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9193970733535668411349173 | 9193970733535668411349173771139612597173252082826215371558483410944646740610733965667859881121514545474067137884505413801509354786074136723277517822567045 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,910.521679 | [
[
11.5204728,
-10.78154135,
68.04467488
],
[
-11.5204728,
10.78154135,
-68.04467488
],
[
11.51976639,
10.78109373,
-68.06511118
],
[
-11.51976639,
-10.78109373,
68.06511118
],
[
11.5204728,
-10.78154135,
-68.04467488
],
[
-11.520472... | [] | null | null | null | null | null | null | 70.247048 | 68.450989 | null | CO_7801103846019724850703004 | 7801103846019724850703004349996093490214779994597614497846238266957389478533231040097146301405980273244513322012690776484997410699998934448741575735076997 | 7402343063625920174449470283706316611007052598185909834151562776924156139050722940204400085441252802712217844801767873940544581943281327920307300449461319 | [
[
8.07417378,
0,
0
],
[
0.00002841,
4.6271953,
0
],
[
0,
0,
12.21555008
]
] | [
[
2.92651659,
2.7420718,
4.53188212
],
[
5.14768579,
1.88512389,
7.68366847
],
[
6.96346511,
1.88512552,
1.5758444
],
[
1.11073727,
2.74207029,
10.63970631
],
[
2.92650251,
0.42847421,
1.57589336
],
[
5.14769987,
4.1987216,
... | [
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_4323"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9180235586984891587410095 | 9180235586984891587410095480948885022495627089424136382811114715611132520927595603579378583123408254879867950322230579383973755209595203425386194816576842 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.682319 | [
[
3.42127559,
-5.93980066,
-47.19910064
],
[
-49.78220187,
17.27028819,
3.28265045
],
[
6.24995522,
-20.76047771,
-8.97604739
],
[
36.96466516,
12.54317546,
4.5622022
],
[
-1.65428247,
17.50802373,
-38.03809828
],
[
0.24899942,
... | [] | null | null | null | null | null | null | 104.76375 | 39.441734 | null | CO_1239217459029228072119540 | 123921745902922807211954009592352345476389769611768855183052292603073848663560849697366078252938845277280801087375155782790472236208419017371197113143921 | 217164468446456024551526535720974471063586699545062381490442473681982590133171885869325797944319429187090315708079428194892984084096959382249832884479898 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.71242102,
3.28535499,
3.46478598
],
[
3.55571498,
2.32397402,
5.98186102
],
[
4.41256598,
2.27149499,
1.185369
],
[
0.742534,
3.145693,
8.04834601
],
[
1.830648,
0.49061102,
1.31092498
],
[
3.30764902,
5.123264,
8.005482... | [
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_2358"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9180638419997060723440997 | 9180638419997060723440997963202453091209098023803317301962237686234836213439411357670036144423964687476431560099208071335870921838034909249597866621156089 | 2025-04-16T16:07:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.07413 | [
[
37.22138173,
0.18548668,
-10.73040517
],
[
53.99027782,
8.62138942,
23.10081337
],
[
-41.64688263,
2.57032603,
-49.76923075
],
[
-58.69684949,
5.40573585,
-27.53953738
],
[
-34.59341981,
-22.36131511,
-29.2880673
],
[
-43.4327659,... | [] | null | null | null | null | null | null | 73.31215 | 39.879883 | null | CO_9519209012574333435097093 | 951920901257433343509709372972700272840383431321038482113684077025351926873603033022294065430468802338225478334998361239786044780953078267312909299171099 | 4608323378165558221600640122764732986813718123904728146908148209763899218851182674265748981949390849378680119059921910660869410181848104397107467737902529 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79522399,
6.70337202,
1.290801
],
[
3.77887702,
2.89348903,
1.18016401
],
[
0.06698902,
6.52963202,
1.27097199
],
[
0.10205099,
2.786691,
1.19241103
],
[
5.72247521,
2.86378721,
3.61445281
],
[
5.65815022,
-1.0692428,
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_4940"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9178332617879275037915134 | 917833261787927503791513485663479584089814628820160860689213505318841065843976928830165606917060744551850544035819263589749649089413773340011622266552 | 2025-04-16T18:22:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.16429 | [
[
4.23737662,
-18.23957382,
14.86683871
],
[
-4.23737662,
18.23957382,
-14.86683871
],
[
4.25530131,
18.24228842,
-14.87132342
],
[
-4.25530131,
-18.24228842,
14.87132342
],
[
4.23737662,
-18.23957382,
-14.86683871
],
[
-4.23737662,... | [] | null | null | null | null | null | null | 43.35742 | 24.496692 | null | CO_8743706784359628896488775 | 8743706784359628896488775980039042251215841492683399066310928006529887005065787832111101227077669258977716247136962761303640375177269287019629364333620003 | 9307951762267875693706703046208207386418264538159312181924393270262326663850457274394315972097880519062056490011175586223883077796729305773007198223987435 | [
[
6.16820323,
0,
0
],
[
0.0000307,
5.93961111,
0
],
[
0,
0,
10.54037669
]
] | [
[
2.23569522,
3.51980799,
3.91040467
],
[
3.9325387,
2.419803,
6.62997238
],
[
5.31968934,
2.41980505,
1.35974175
],
[
0.84854465,
3.51980625,
9.18063548
],
[
2.23567993,
0.55000255,
1.35978404
],
[
3.93255405,
5.38960862,
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_3773"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9176929930304919499344850 | 9176929930304919499344850563252639246247705166203725714267568675959067577661405224146741340896499313120303512801266618850526528581619445514548354473197199 | 2025-04-16T18:22:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,067.787835 | [
[
-53.02727503,
73.89494356,
-4.34190182
],
[
-30.52864963,
4.02348479,
-10.57149068
],
[
-8.28972127,
-148.35532366,
-158.36957032
],
[
-43.73683355,
-10.59024068,
-1.16559564
],
[
-29.1519399,
15.72346947,
-26.37932198
],
[
88.061... | [] | null | null | null | null | null | null | 217.161098 | 75.927692 | null | CO_4603125253182638446998658 | 4603125253182638446998658142446889175848127008934095543617413401881939838758432217453069602802586861616819915894410339939138244661079618930564263423663920 | 11625672286599952762923911897151508869283858248563881674399505548750204059241195350684109642185526453940987913902571781311433008918005076614361231508632983 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45175902,
6.41717201,
2.53401299
],
[
4.43790701,
2.72681698,
1.87820299
],
[
1.537394,
7.76968699,
2.53342598
],
[
1.55601501,
2.42265002,
2.03327098
],
[
2.916863,
4.47814703,
4.43964599
],
[
3.09866099,
0.21172699,
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_537"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2662817969298898549157153 | 2662817969298898549157153726633900788324680584527188622874766153783878122759454515158115295104427604491457155725772311906037536601568999118565665110281734 | 2025-04-16T20:36:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.251983 | [
[
-8.46707828,
-3.46394631,
-22.30715656
],
[
37.29121213,
30.823482,
17.23040909
],
[
15.73511159,
-23.48078419,
28.20020806
],
[
-43.63742273,
-3.34911562,
-10.58656062
],
[
-12.70747727,
-18.6729546,
2.06435833
],
[
-112.20255456... | [] | null | null | null | null | null | null | 114.798138 | 47.65032 | null | CO_1198155221490514276814119 | 1198155221490514276814119970225807088414970568517167179934788348426565900833806183556950894207534355540625171307221627159551235277806771440767104914938212 | 9989319319541610622826353035225562934323176532594688106001398457695308719840850282400775120841312346158729760561273202867832359840079055718899148081530904 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.03431601,
6.62163298,
1.25003001
],
[
3.54201898,
2.68049402,
1.14398199
],
[
0.01414898,
6.80553398,
1.00338299
],
[
-0.15717702,
2.93520698,
1.074283
],
[
5.56558421,
2.93176024,
3.49272881
],
[
-1.0879498,
-0.76520676,
... | [
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_5479"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2665773152589506805655875 | 2665773152589506805655875737465412592458343232583846953873431470988110133009658561830458110219138693390288966360504549392194155334815616090192077002395211 | 2025-04-16T17:45:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.245425 | [
[
-0.01097027,
0.01097027,
0
],
[
0.01097027,
-0.01097027,
0
],
[
-0.01671432,
-0.04258664,
-31.96649355
],
[
0.01671432,
0.04258664,
31.96649355
],
[
-0.04258664,
-0.01671432,
-31.96649355
],
[
0.04258664,
0.01671432,
31.96... | [] | null | null | null | null | null | null | 31.966526 | 21.316189 | null | CO_2660388535177293908441648 | 2660388535177293908441648442378283405693148754831321758781421662750440630994671191408419561819019639247788436314240836524076474040475890747838810205591417 | 10484442640364840608077335533794840890435036986021767292316083872863147691339059474707585807213719009433655276616769326750104792243550315034482140493271314 | [
[
4.1852167,
0,
0
],
[
0.82874708,
4.10234288,
0
],
[
-2.50702002,
-2.05120264,
5.36844515
]
] | [
[
0.62141604,
3.07691404,
1.34211143
],
[
1.88552773,
-1.02577379,
4.02633389
],
[
0.20723062,
1.02557972,
0.87447591
],
[
2.29971302,
1.02556042,
4.49396947
],
[
-0.20720315,
-1.02555725,
3.55869837
],
[
2.71414667,
3.07669729,... | [
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_6355"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2659659399034253365189405 | 2659659399034253365189405340790224263726385325417199520442492360026336230132392739076176489249056869955091194042463628117473420276854634784518959574378715 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.14646 | [
[
-4.15582737,
12.59967093,
-20.45958672
],
[
4.15582737,
-12.59967093,
20.45958672
],
[
-3.89391288,
-12.60127994,
20.48008587
],
[
3.89391288,
12.60127994,
-20.48008587
],
[
-4.16704254,
12.41895576,
20.445307
],
[
4.16704254,
... | [] | null | null | null | null | null | null | 24.384776 | 16.311443 | null | CO_1766052521186861567523567 | 1766052521186861567523567602497416948642841060977165741970259736116825154185252669180007380558566040944616382595815739690264550718316046541094978226944915 | 7807778873047189614002980200903370061983785276859636980116314378657766615347797178202985553372941074998616953900246456817554913089058756165214413876034498 | [
[
5.38019489,
0,
0
],
[
0.00002678,
5.18080617,
0
],
[
0,
0,
9.19380874
]
] | [
[
1.95007777,
3.07014089,
3.41083755
],
[
3.43014389,
2.11066517,
5.7829715
],
[
4.64008145,
2.11066696,
1.18603025
],
[
0.74014027,
3.07013937,
8.00777896
],
[
1.95006443,
0.47973791,
1.18606713
],
[
3.43015728,
4.70106831,
... | [
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_3805"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9188068023973796152310746 | 918806802397379615231074654843108639036677002572994816047252299404552052999176220567420970928682172992456530987855295849374883016310241005853237784665889 | 2025-04-16T17:04:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.893177 | [
[
0.89629979,
0.55937766,
1.05365453
],
[
0.55494193,
1.47617687,
1.82134079
],
[
-0.35304188,
-1.33540367,
0.09107814
],
[
-0.70620948,
2.17548092,
-0.90692039
],
[
2.51625129,
0.71488502,
-0.66411973
],
[
0.9034221,
-0.6827998... | [] | null | null | null | null | null | null | 3.353987 | 2.013307 | null | CO_5017886902785362407032588 | 5017886902785362407032588299018747725561895615650472510507068143155296116440919536603298510517707950498337530672616267975766153661121122846841696936122750 | 2545196654452315893454162200353290059059725488611230051301583872712978762186574162750919829271081743335900680206055302739288662751643819830623745550789305 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.84075233,
3.32073858,
3.4136367
],
[
3.31157557,
2.19097433,
5.75913541
],
[
4.51888867,
2.00336303,
1.3657181
],
[
0.84904699,
3.25993392,
7.96213005
],
[
1.86428516,
0.59127921,
1.13647904
],
[
3.21867399,
5.11061401,
... | [
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_2922"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9192352510937524242637037 | 9192352510937524242637037472854246369720381998777193135871866876324897892698041011627529985979580031940816001506817289066405148655684268221047262013543226 | 2025-04-16T17:39:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,897.606706 | [
[
5.75782615,
-8.07337388,
75.96901989
],
[
-5.75782615,
8.07337388,
-75.96901989
],
[
5.49677209,
8.05161511,
-76.00307793
],
[
-5.49677209,
-8.05161511,
76.00307793
],
[
5.75782615,
-8.07337388,
-75.96901989
],
[
-5.75782615,
... | [] | null | null | null | null | null | null | 78.37758 | 71.105758 | null | CO_3198358201250323420830261 | 3198358201250323420830261840672082396662917203715986513731227284336507665357633909507142688708841487246106665558026945637499404192077303286960596663133526 | 11970087655615447327171181884904650495070623463712769824107818872645095956415989299000510690958936033760169026978234199661422581271940525571513085623439547 | [
[
8.69526446,
0,
0
],
[
0.00002848,
3.9661674,
0
],
[
0,
0,
13.2335129
]
] | [
[
3.15163188,
2.35034715,
4.9095389
],
[
5.54366067,
1.61582032,
8.32397419
],
[
7.49911529,
1.61582167,
1.70716471
],
[
1.19617727,
2.35034592,
11.5263485
],
[
3.15161784,
0.36726351,
1.7072178
],
[
5.54367472,
3.59890402,
... | [
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_4242"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9203248037248134550497143 | 9203248037248134550497143179344014932345486616937303640250882968909759301293673120134446294650597411397025757145817916647718730830770295680526046628352104 | 2025-04-16T17:41:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.976317 | [
[
0.01272622,
-0.01272622,
0
],
[
-0.01272622,
0.01272622,
0
],
[
-0.0072483,
-0.01439836,
-67.53474739
],
[
0.0072483,
0.01439836,
67.53474739
],
[
-0.01439836,
-0.0072483,
-67.53474739
],
[
0.01439836,
0.0072483,
67.534747... | [] | null | null | null | null | null | null | 67.534749 | 45.029165 | null | CO_3464299937729588801596488 | 3464299937729588801596488376635743743298097595013335655687894445857645023761517936269251826332372737427623871373020535857891490310861016224268628150392077 | 10001128380114597184715844356492249733598362365486198474514665841747523803769332049527277884352983855249012809997369301133374089810957918454097738804662985 | [
[
4.01819823,
0,
0
],
[
1.89090985,
3.54547274,
0
],
[
-2.95459179,
-1.77275902,
5.30667156
]
] | [
[
1.41808758,
2.6592411,
1.32666754
],
[
1.53642856,
-0.88652751,
3.98000338
],
[
0.4727691,
0.88636367,
0.86441332
],
[
2.48174687,
0.8863499,
4.44225764
],
[
-0.47273091,
-0.88634071,
3.51774911
],
[
3.4272468,
2.65905419,
... | [
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_6743"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9203055898646032183655922 | 9203055898646032183655922610106793524521721400482509095515387317454424607662729775677285629015101881837436114748274130371582749685827638246250323580343023 | 2025-04-16T20:15:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.148059 | [
[
-0.00569507,
0.00569507,
0
],
[
0.00569507,
-0.00569507,
0
],
[
-0.01598669,
-0.0217585,
-47.66590979
],
[
0.01598669,
0.0217585,
47.66590979
],
[
-0.0217585,
-0.01598669,
-47.66590979
],
[
0.0217585,
0.01598669,
47.665909... | [] | null | null | null | null | null | null | 47.665917 | 31.779963 | null | CO_9817550050359799255076435 | 9817550050359799255076435881064521450627428912924660993428440660210218820637678642804904233300955488582119217292942131074919003934550550089341806876641349 | 11827649852328642217053106932188074451479451599069683150765300160734620223795449832060083926810200561768908114692748044053644815901323026643997933027929880 | [
[
4.05299442,
0,
0
],
[
1.5588368,
3.74122862,
0
],
[
-2.80595324,
-1.8706394,
5.28341461
]
] | [
[
1.16901804,
2.8060655,
1.32085338
],
[
1.63686007,
-0.93547624,
3.96256052
],
[
0.38975134,
0.93530226,
0.86062494
],
[
2.41612658,
0.93528693,
4.42278901
],
[
-0.38971633,
-0.93527892,
3.50233213
],
[
3.19559419,
2.80586806,
... | [
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_6644"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9191612130174641228571295 | 91916121301746412285712952215249442196655549086118849227402199371232199052598609405559615868567006506439974081962004418144670803538552365792365101362652 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.503143 | [
[
33.67109369,
-40.7303422,
-1.67893054
],
[
17.82981279,
30.70627957,
-32.35015151
],
[
-58.87596245,
-39.72126156,
-0.56759822
],
[
-16.22265065,
49.95046375,
-18.98035945
],
[
-1.03203563,
-8.71406269,
23.04824995
],
[
7.64116836... | [] | null | null | null | null | null | null | 71.024501 | 34.515853 | null | CO_6220725568210950190651841 | 6220725568210950190651841319882927884103602161946471497871140060880312910928376951355096686090123929303221569167890142678271147041602871769955564952168284 | 1109203843562632057720815552713316463750265818757139342545410528108239276634484648474964488524918100032193018808152143578168806075731455420221089092508 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.801406,
6.594062,
1.22036201
],
[
3.87913002,
2.75721101,
1.27876598
],
[
0.09532398,
6.86241799,
1.24414398
],
[
-0.021014,
2.87897401,
1.15248698
],
[
5.61778421,
2.90472621,
3.67659383
],
[
5.64998724,
-1.00466576,
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_5998"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9191287061725924239596565 | 9191287061725924239596565435502277449221449477652559052662669444069631495898296063271497592622840295102733566361443587517662536923688587607563583600311995 | 2025-04-16T18:08:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.868471 | [
[
-17.80142179,
0.02590742,
23.01946003
],
[
66.27346291,
5.73622847,
-79.91945598
],
[
2.74262471,
27.83130548,
-27.5989363
],
[
-92.34023763,
-18.64070856,
63.73107318
],
[
-13.02729351,
51.07710384,
-18.19700133
],
[
16.19651955,... | [] | null | null | null | null | null | null | 113.735857 | 50.131863 | null | CO_1137696798060443496113027 | 11376967980604434961130270691895339011642929955921430843927148458777397862608655400444597829772409065222824775349849493190105075017678611252558296332416321 | 10490392655716530508620343744255460617478346919408306801953626628642817228574611943032576488523301031893410961542991243438241404703027231954595721650133487 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89325602,
3.19005499,
3.494613
],
[
3.35842199,
2.30533698,
5.89540801
],
[
4.29173402,
2.02095898,
1.48353101
],
[
0.84397702,
3.46226699,
7.80156902
],
[
2.030102,
0.04151602,
1.38286499
],
[
3.18181601,
5.29149701,
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_2588"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |