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_9870934573871030361888367 | 9870934573871030361888367875581095436218427560125718943292086850561311828871184625052888576509246955309802930846806256086181439792659519457220245544689230 | 2025-04-16T16:26:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.358406 | [
[
0.04198499,
-0.04198499,
0
],
[
-0.04198499,
0.04198499,
0
],
[
-0.00519819,
0.00470158,
6.1154507
],
[
0.00519819,
-0.00470158,
-6.1154507
],
[
0.00470158,
-0.00519819,
6.1154507
],
[
-0.00470158,
0.00519819,
-6.1154507
... | [] | null | null | null | null | null | null | 6.115455 | 4.096762 | null | CO_6765641962107926119798139 | 676564196210792611979813994271672312833921594375740244701572090930643318638559378894143335079927534090226907084460267971890076539876445214474062114122335 | 11236651544639685185383446587474109212825734598229421041713032914833796177807745933268674052323153495124349580535175785896193480443187089199996204520614532 | [
[
3.73174098,
0,
0
],
[
0.37223483,
3.71312967,
0
],
[
-2.052021,
-1.85659478,
4.76851112
]
] | [
[
0.27903313,
2.7849885,
1.19212755
],
[
1.77292135,
-0.92845391,
3.57638301
],
[
0.09309805,
0.92827655,
0.77675141
],
[
1.95885632,
0.92825795,
3.99175924
],
[
-0.09307739,
-0.92825786,
3.16100687
],
[
2.14503171,
2.78479231,
... | [
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_6417"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9868785287974577711331565 | 9868785287974577711331565631161928140348321174320701293737941403684730407339579051157567153835841689267826587921868336582470434312258131179759179834119735 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,951.179314 | [
[
13.40685152,
-55.55038277,
25.56955957
],
[
-13.40685152,
55.55038277,
-25.56955957
],
[
-30.64816802,
-14.24564876,
9.06677586
],
[
30.64816802,
14.24564876,
-9.06677586
],
[
13.40685152,
-55.55038277,
-25.56955957
],
[
-13.40685... | [] | null | null | null | null | null | null | 62.60504 | 42.669202 | null | CO_2295653264798193157251714 | 22956532647981931572517144262148859702517126831344505382285240930604325054812267745600258215301798912142893511874506507685086277590422622367385734163545 | 9666358785968252265630172294971140053311674255321285394073695374649884192727278359038589186118749718336494540705075571312007890271858383319886249728658652 | [
[
5.58115696,
0,
0
],
[
1.462192,
5.75726102,
0
],
[
0,
0,
10.06923252
]
] | [
[
2.88939465,
3.41174772,
3.73561364
],
[
4.15395447,
2.34551368,
6.33361945
],
[
5.40908636,
2.34551567,
1.2989627
],
[
1.63426278,
3.41174595,
8.77027049
],
[
2.15829877,
0.53311725,
1.29900308
],
[
4.88505038,
5.22414437,
... | [
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_3382"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9870193977659943547890246 | 9870193977659943547890246642620457588495425260766921267715826967563080052099423923252314589661642889784846982505289292828902136944256575596489899187263692 | 2025-04-16T18:49:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.080176 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-26.28722232,
-26.28722232
],
[
0,
26.28722232,
26.28722232
],
[
0,
26.29010482,
-26.29010482
],
[
0,
-26.29010482,
26.29010482
]
] | [] | null | null | null | null | null | null | 37.179823 | 24.78519 | null | CO_5835248196485071658556990 | 5835248196485071658556990935653937143939262857291740285021321488814789528803037474982936245143391194603077668322668693981648804124206714844576032845789686 | 1129610243511937821842275362270308206800263971978795250173171103941384112939461825094037293933010814422321943138446346219352285429624647149884276985587138 | [
[
3.67884771,
0,
0
],
[
0,
5.76420284,
0
],
[
0,
-0.0000748,
5.76420283
]
] | [
[
1.83942379,
2.88206395,
2.88210135
],
[
0,
0,
0
],
[
1.83942379,
1.12334364,
1.12335822
],
[
1.83942379,
4.64078426,
4.64084449
],
[
0,
1.75868998,
4.00546074
],
[
0,
4.00543792,
1.75874196
]
] | [
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_1947"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9869749868931178168623664 | 986974986893117816862366476469744412145821650630147701057794005262627284966355064873631451879796571558357270484226210856833966218522474592739246934078491 | 2025-04-16T18:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.810977 | [
[
26.76314075,
-75.23941433,
27.95606397
],
[
-26.76314075,
75.23941433,
-27.95606397
],
[
-62.27681589,
-15.13004792,
19.08378612
],
[
62.27681589,
15.13004792,
-19.08378612
],
[
26.76314075,
-75.23941433,
-27.95606397
],
[
-26.763... | [] | null | null | null | null | null | null | 84.609554 | 56.532516 | null | CO_4414887771648141850181214 | 4414887771648141850181214724411273090184066845681496694065286612121900518004580454524100390216008618364185763257959079716707632873210317853629772106912409 | 8185955665754260690234441358985626814261232690820700528805179083498763062135352891677616494577274662551131382257898185430974639587422380748433544263590031 | [
[
5.56967769,
0,
0
],
[
2.01311389,
5.57552184,
0
],
[
0,
0,
10.12948199
]
] | [
[
3.21170979,
3.30404899,
3.75796559
],
[
4.371082,
2.2714727,
6.37151652
],
[
5.62363258,
2.27147459,
1.30673502
],
[
1.95915923,
3.30404726,
8.8227472
],
[
2.20515298,
0.51628822,
1.30677563
],
[
5.37763882,
5.05923358,
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_3652"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9873838103067817271604370 | 9873838103067817271604370866244808140726277326003725579711368785754774592929519049828412166233290076758253582402648113512624500957123955921845764605475911 | 2025-04-16T16:04:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,914.793627 | [
[
-3.0007892,
-61.58813898,
15.55321381
],
[
3.0007892,
61.58813898,
-15.55321381
],
[
-9.94753686,
-30.46300325,
6.35832838
],
[
9.94753686,
30.46300325,
-6.35832838
],
[
-3.0007892,
-61.58813898,
-15.55321381
],
[
3.0007892,
6... | [] | null | null | null | null | null | null | 101.955247 | 66.141452 | null | CO_1103900875843001937258022 | 1103900875843001937258022869832094267682467805813754827845048063202039540604348787390795869820976203893307279380629153017470102832211801247728354675869605 | 1534629480469273699764683341529489466156669913101022473640094046418369729229045166118766934089312746554920902641291022133109887784193105112810780104360092 | [
[
6.43947453,
0,
0
],
[
2.63601026,
6.32633944,
0
],
[
0,
0,
11.7723126
]
] | [
[
3.89609709,
3.74898301,
4.36744401
],
[
5.17938781,
2.57735661,
7.40486872
],
[
6.62754481,
2.57735876,
1.51866529
],
[
2.44794013,
3.74898112,
10.2536475
],
[
2.57809209,
0.58581327,
1.51871249
],
[
6.49739285,
5.74052654,
... | [
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_3246"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9874368337072763384115639 | 9874368337072763384115639710440189955759676757093699586698608466478607374593990611547246111678124993390709370541084808070351933343181190754284029361427470 | 2025-04-16T17:33:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.395459 | [
[
10.63953683,
-36.92494007,
-13.81325439
],
[
-7.68545516,
57.36766552,
3.58294687
],
[
-36.27351173,
-5.22392216,
-18.35262053
],
[
-6.04774714,
5.02867557,
-2.36867768
],
[
9.59407511,
34.57208118,
24.15772809
],
[
17.4339606,
... | [] | null | null | null | null | null | null | 77.051457 | 36.041383 | null | CO_3372863384228440217297767 | 3372863384228440217297767975137785014444470589204979082346162503661968506205147078021900626427386764382659919341280666737711870790627424461759850783934312 | 4934297488455535418392538878126506594061991061391012554987102527805530816290143571142319704754926226533229098798214091242950457834881765800682378306822683 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81734202,
6.707494,
1.15093702
],
[
3.852409,
2.78344101,
1.19226698
],
[
0.11161602,
6.67535399,
1.22936199
],
[
-0.02277198,
2.78607499,
1.16407501
],
[
5.51618922,
2.8052302,
3.76246882
],
[
5.6975962,
-0.90979677,
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_6195"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9880276398552983238138494 | 9880276398552983238138494225085949733039152841702219414207195030599843858929425458042105204393048057446805920591850172548526690843984880196803619558907945 | 2025-04-16T20:10:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.843825 | [
[
0.02039439,
-0.02039439,
0
],
[
-0.02039439,
0.02039439,
0
],
[
-0.00837458,
-0.01358692,
-66.65842184
],
[
0.00837458,
0.01358692,
66.65842184
],
[
-0.01358692,
-0.00837458,
-66.65842184
],
[
0.01358692,
0.00837458,
66.65... | [] | null | null | null | null | null | null | 66.658424 | 44.448563 | null | CO_2280008620186541739437595 | 2280008620186541739437595414481474472092361168060657193833617674967867664940573011058808302650775600211201989659184454657066622390887444693880926575748516 | 7349864366044179571709949253552456626952499800908405281085705375389855833509371884390598478186410019522068661577977526605058690465861617254654076240379312 | [
[
4.03779919,
0,
0
],
[
1.9001338,
3.56276773,
0
],
[
-2.96900444,
-1.78140663,
5.33255777
]
] | [
[
1.42500508,
2.672213,
1.33313909
],
[
1.54392333,
-0.89085204,
3.99941803
],
[
0.47507529,
0.8906874,
0.86862997
],
[
2.49385295,
0.89067356,
4.46392719
],
[
-0.47503692,
-0.89066433,
3.53490886
],
[
3.44396508,
2.67202519,
... | [
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_6739"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9862372023982685929010789 | 9862372023982685929010789727092464368152939822635390217002086875529845675142947201378172055897889700975682363755485075386812770462181287302270451842208118 | 2025-04-16T16:49:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,914.202454 | [
[
-1.19579892,
-0.82764492,
2149.85923166
],
[
1.19579892,
0.82764492,
-2149.85923166
],
[
1.138212,
0.83066729,
-2003.91410182
],
[
-1.138212,
-0.83066729,
2003.91410182
],
[
-0.0345688,
0.00088845,
-19.00098459
],
[
0.0345688,
... | [] | null | null | null | null | null | null | 2,149.859724 | 1,390.925112 | null | CO_1301063930647172017162676 | 13010639306471720171626769444761309279192296352921211317599229857549952202644771082150242988792311745543859017444435891808579780295964872785265844339837295 | 1556498145120702391784472160259899585660666315398411527623048848319709419074999834844108581296049875797810172841100027961050837017014496781209877452532025 | [
[
5.5972836,
0,
0
],
[
-0.00000726,
2.12310727,
0
],
[
-2.79867536,
-1.06165441,
6.17738918
]
] | [
[
-0.00023916,
1.59239054,
1.54434703
],
[
2.7988402,
-0.53093795,
4.63304167
],
[
0.00005942,
0.53075992,
1.00624614
],
[
2.79854145,
0.53069262,
5.17114261
],
[
-0.00002426,
-0.5308184,
4.09494073
],
[
2.79862503,
1.59227089,
... | [
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_7096"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9858967927031391150129581 | 9858967927031391150129581096723317533826909787425872929639324432378341525982668016185121647592019438569333965277165135180098901067036557202126880730730890 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.166323 | [
[
70.27649725,
25.62398397,
-9.77944288
],
[
40.48610749,
13.12376603,
-18.63159928
],
[
-61.893291,
36.57386421,
6.54930714
],
[
-22.28087145,
2.25088041,
-7.51514345
],
[
20.61268042,
30.8479064,
-4.33602497
],
[
-7.26477285,
... | [] | null | null | null | null | null | null | 91.595994 | 39.019264 | null | CO_1289871898960669251961721 | 12898718989606692519617217162352659343681852754234929356778790543336673688225217854487507251545439452332851750612276291438822640352584101445351332936713557 | 10733190168102995185496117961550820930077195800106733266161732783597170452189364512647395177719276546333129543674865138115602603176317263086831348911570580 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49533502,
6.97570002,
2.26201398
],
[
4.399069,
2.25447098,
2.44201003
],
[
1.54318299,
7.035945,
2.168666
],
[
1.42854198,
2.31211098,
2.27219498
],
[
2.92084802,
4.38165198,
0.15664901
],
[
2.95213203,
0.00539602,
4.53... | [
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_1059"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9858894799108722886585948 | 9858894799108722886585948470544709610675539081168893389692781154327139061608096210199759170852920630723993417200990709962253553896650409411853561931779715 | 2025-04-16T15:43:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.339849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-114.57793468,
56.15725845,
64.98505358
],
[
114.57793468,
-56.15725845,
-64.98505358
],
[
114.5935366,
-56.20881423,
65.03111728
],
[
-114.5935366,
56.20881423,
-65.03111728
]
] | [] | null | null | null | null | null | null | 143.24858 | 95.481182 | null | CO_8565110673585173779899214 | 8565110673585173779899214238196591764688463358059341983747738606808188141775311936608412335222367732025357249609489282611289818248515539949672505391931198 | 7151494244064411547869659316437113655280883533791221829230485963950873080509770171322170174146634762766141172432179042189317006463245721763753348723362923 | [
[
3.01057314,
0,
0
],
[
2.02041894,
4.26252256,
0
],
[
-0.0000132,
-0.00006338,
4.84746832
]
] | [
[
2.51548934,
2.13122961,
2.42373405
],
[
0,
0,
0
],
[
1.89903382,
0.83069057,
0.94470015
],
[
3.13194481,
3.43176867,
3.90276796
],
[
0.61645,
1.30051346,
3.36843521
],
[
1.40395562,
2.96194564,
1.4790329
]
] | [
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_1294"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9861437589988468197248663 | 9861437589988468197248663069561696227618788177146875144586622485798980953855111980625917517174538538703639941134809684872628570818049543051166649825374163 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.365163 | [
[
4.40116087,
-28.46466927,
16.96974687
],
[
-4.04675461,
18.68108427,
-48.54926649
],
[
-4.76482308,
-8.25089171,
19.19574138
],
[
-27.57110477,
2.47453923,
16.85701499
],
[
58.85634494,
-32.79445331,
0.91440652
],
[
15.84109885,
... | [] | null | null | null | null | null | null | 93.872833 | 41.800737 | null | CO_7643589639352751933508862 | 764358963935275193350886252365110120506148978578978177713683956467194722494552585727660157391318441100442644935921849723978005740760624072868778119868764 | 4914917337965191955434095192008245108887983904539600012329032431964149014291724233930636295777707671349123027204420374134964984695123615171475609166878513 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.68963699,
6.61333098,
1.34823198
],
[
3.83221602,
2.82435599,
1.36815799
],
[
0.03923601,
6.65829798,
1.02879598
],
[
0.25152297,
2.80965698,
0.926054
],
[
5.80599621,
3.01838825,
3.38622983
],
[
5.88146424,
-0.94906379,
... | [
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_5940"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9859319950673268493889971 | 9859319950673268493889971406046563550605936041662745258348827976218576574606778945636242261668045756959326120772935792468605745731009068977079055592139463 | 2025-04-16T20:53:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.566382 | [
[
72.1362129,
26.19850885,
-5.68179699
],
[
8.88450747,
2.95931497,
-7.49581275
],
[
-72.39294335,
24.00847527,
1.57432834
],
[
-3.8066895,
-7.92396704,
-16.7866039
],
[
19.20417908,
15.4271051,
26.48959122
],
[
-15.87046946,
-4... | [] | null | null | null | null | null | null | 76.956338 | 33.440893 | null | CO_4491177488119278893705838 | 449117748811927889370583888069512066031183270590975114072787884502948644833354627654064373481169871884998051762423621401283037176376816081192822110691317 | 11628894132981316030762633908345911301906460407919285313050853309331826219889731473555856452710304776525701881193437422501950923355690557605229119961559745 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.489218,
6.91162402,
2.26017599
],
[
4.41665499,
2.24967098,
2.42180598
],
[
1.59830501,
7.05686698,
2.21649902
],
[
1.39685897,
2.359828,
2.28373501
],
[
2.90577202,
4.41416098,
0.112965
],
[
2.969696,
0.00684898,
4.4910... | [
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_1058"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9859272586528505973499232 | 9859272586528505973499232529736838993036236708682077865280213693322491921719529092867504777618435571476141852575195791970919957473595226960022923100482606 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.859784 | [
[
1.43190395,
-7.32424877,
3.9282648
],
[
-1.43190395,
7.32424877,
-3.9282648
],
[
1.47519726,
7.31995999,
-3.89991571
],
[
-1.47519726,
-7.31995999,
3.89991571
],
[
1.43190395,
-7.32424877,
-3.9282648
],
[
-1.43190395,
7.324248... | [] | null | null | null | null | null | null | 28.680848 | 14.475322 | null | CO_4771594210462274658526545 | 4771594210462274658526545628746950136695972450897143019202834466180840433358509895791263279113367269633552474900516530566712759656637053647346611640356640 | 7189584470748681686462447161395271291335337461896064749393685190331634310242088060119621168558215713152426339057142718397888474809670258624165020563853481 | [
[
5.78778541,
0,
0
],
[
0.0000288,
5.57329148,
0
],
[
0,
0,
9.8903094
]
] | [
[
2.09781093,
3.30272732,
3.66923434
],
[
3.69000328,
2.27056405,
6.22107541
],
[
4.99160277,
2.27056597,
1.27588103
],
[
0.7962115,
3.30272569,
8.61442888
],
[
2.09779659,
0.51608169,
1.2759207
],
[
3.69001768,
5.05720985,
... | [
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_3837"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9879250321214907029896823 | 9879250321214907029896823027454168368673821169922271692961991233085093103140481765202443546036777936294168736805829562431100346099017685061901542972680391 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,980.983098 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-25.93398451,
-25.93398451
],
[
0,
25.93398451,
25.93398451
],
[
0,
25.92726113,
-25.92726113
],
[
0,
-25.92726113,
25.92726113
]
] | [] | null | null | null | null | null | null | 36.676193 | 24.447626 | null | CO_5873390148246007948580122 | 5873390148246007948580122394477675976209390570004433273027996761601764453448492480689795728913414613950588523352550817081199343186068399401504583580536833 | 1629705025728166159701829815773792618941183954984834934001763977270506941666516277847770252196295037841344817388652681061682269204470886817885828791210770 | [
[
3.58984333,
0,
0
],
[
0,
5.62474631,
0
],
[
0,
-0.00007299,
5.62474631
]
] | [
[
1.7949216,
2.8123366,
2.81237309
],
[
0,
0,
0
],
[
1.7949216,
1.09616597,
1.0961802
],
[
1.7949216,
4.52850722,
4.52856599
],
[
0,
1.71614103,
3.90855443
],
[
0,
3.90853216,
1.71619176
]
] | [
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_1971"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9879310484463924090925407 | 9879310484463924090925407452195310055726988664618423140640078014724023828089817355294660618368569461836601719582569325452154739876390905672436988632557464 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.750082 | [
[
-31.00046132,
51.18557495,
4.34243353
],
[
22.78730773,
-48.41519571,
24.21444724
],
[
19.49153241,
-42.56429737,
-4.71165095
],
[
-44.58166844,
46.7991134,
32.34831148
],
[
63.0523521,
-14.42065498,
34.59223747
],
[
-38.34200483,... | [] | null | null | null | null | null | null | 90.321635 | 52.227533 | null | CO_2797977848108037241151660 | 2797977848108037241151660558462207411688674768795332403807483187599331126942338390337433571112524801241419237567841936762082892506184695999710049454163318 | 2051830255685268749088145334513389549597169757641573172038492340022137391472508866562668596919138183485940255463184990731183833392411169350394977260547869 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.86739298,
6.58373198,
1.27774498
],
[
3.66319999,
2.93570202,
1.15066402
],
[
0.01861302,
6.51480998,
1.217956
],
[
0.037697,
2.73425499,
1.101352
],
[
5.64326124,
2.85311524,
3.52494581
],
[
5.77827224,
-1.08319376,
3.6... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4766"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9879914661592578848051681 | 9879914661592578848051681932940088784960800875964538986698946903117159386917842052813953719074752466637464297891142376657360636463761922679086934642633677 | 2025-04-16T20:53:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.562003 | [
[
-41.32346334,
-11.56528451,
57.01540025
],
[
4.57467672,
-8.09373316,
-53.1104333
],
[
42.2056445,
-25.95353916,
-36.19126287
],
[
6.28155064,
-17.71764773,
51.16051408
],
[
14.06610885,
20.57354991,
-71.6354785
],
[
-34.24530346,... | [] | null | null | null | null | null | null | 86.995027 | 40.459576 | null | CO_8738141222351811576071232 | 8738141222351811576071232197086504402222168218054224294432601752040996219984008653899653867404639410412421819301299385701725487228761604170984172410965598 | 2981925692682957710927596116565099872817868148344166682960696886206464094149853795066357812172037930551634983503875230401008340520961488992313338923769318 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.92725402,
3.20960697,
3.39166501
],
[
3.35768802,
2.28747,
5.88489399
],
[
4.36419601,
2.090263,
1.48138102
],
[
0.84511702,
3.40556702,
7.733919
],
[
1.90564798,
0.229249,
1.37512402
],
[
3.329895,
5.22625999,
7.874371
... | [
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_2663"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9883411876181074631956943 | 9883411876181074631956943117565052214241034924395423491101875519959198455957047117569101735518610698834660240793966991359425747088749727051725315829707482 | 2025-04-16T15:44:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.397323 | [
[
-0.49314324,
0.70790285,
-0.04127124
],
[
-0.49062456,
0.70821768,
-0.03195215
],
[
-2.63344692,
0.04026387,
-3.85518101
],
[
-2.63317399,
0.04712032,
-3.85963769
],
[
-0.00757701,
0.20512541,
0.43366051
],
[
-0.00763307,
0.20... | [] | null | null | null | null | null | null | 6.424903 | 2.422527 | null | CO_1029840347373069631420853 | 10298403473730696314208534194236443689797815300331708981157368249136125797818120026958766703463651416878718329064190291112457691684764689514642058779186349 | 4988340455523419709503124739250712989836301651072229341087140842267250558209055024940156943928859298593013441314882952189295418130876907028559515814032485 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.89062868,
4.82734394,
6.11809583
],
[
3.79219735,
6.72898413,
1.2644275
],
[
1.93569262,
0.87112572,
6.08566283
],
[
3.83726154,
2.77271847,
1.23195416
],
[
-1.8898048,
4.74363475,
6.06966911
],
[
0.01177267,
6.64522559,
... | [
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_7750"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9883456186239973837859658 | 988345618623997383785965874555173894495182756272717396261574496890902987828057953161273951506498683430607865399377562965792036559136979164477613072048472 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.25038 | [
[
0.05112911,
-0.04620385,
-0.03187542
],
[
-0.05112911,
0.04620385,
0.03187542
],
[
0.00334428,
0.02491393,
17.6125979
],
[
-0.00334428,
-0.02491393,
-17.6125979
],
[
0.02567666,
0.00113335,
17.60122164
],
[
-0.02567666,
-0.001... | [] | null | null | null | null | null | null | 17.612616 | 11.763261 | null | CO_1141325058213915298782326 | 11413250582139152987823265229571528775707181293729782899520398530305988094082104728142031018737134635544053631258416510875615047762053448928547855327316440 | 9614009832811377743926945993163758914138590424246248499557498709557212859839036346113108897734752101334686364141480126904731798142675240333757452157399544 | [
[
3.62313728,
0,
0
],
[
0.54042271,
3.58260618,
0
],
[
-2.08181265,
-1.79133118,
4.63706335
]
] | [
[
0.40518528,
2.68709157,
1.15926559
],
[
1.67656245,
-0.89581625,
3.47779726
],
[
0.13514379,
0.89564619,
0.75533961
],
[
1.94660378,
0.895629,
3.88172324
],
[
-0.13512162,
-0.89562711,
3.07387128
],
[
2.21686913,
2.6869023,
... | [
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_6542"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9894204215362025163157803 | 9894204215362025163157803117760710287117254183774612698279272682855520777960377017318141723394893888172975266048724490090313948193228031370640680194659849 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,895.757373 | [
[
9.73048279,
-12.16813726,
76.36951081
],
[
-9.73048279,
12.16813726,
-76.36951081
],
[
9.3687164,
12.21471172,
-76.41975146
],
[
-9.3687164,
-12.21471172,
76.41975146
],
[
9.73048279,
-12.16813726,
-76.36951081
],
[
-9.73048279,
... | [] | null | null | null | null | null | null | 78.015103 | 73.891575 | null | CO_7823629765183018805451422 | 7823629765183018805451422861163960155068803081068490353402811917616444471541833942182309907463434193821248409627531898839111750028325314024278447836265006 | 5390213228168022587782068286202000673261555130881926646984023995658868417647147353604785175221026939116299064189121762604312761761506802124826507399974408 | [
[
8.69914609,
0,
0
],
[
0.00002912,
4.4578069,
0
],
[
0,
0,
13.14302739
]
] | [
[
3.15303945,
2.64169233,
4.87596942
],
[
5.54613595,
1.81611477,
8.2670581
],
[
7.50246359,
1.81611636,
1.69549183
],
[
1.19671188,
2.64169094,
11.44753589
],
[
3.15302496,
0.41278894,
1.69554454
],
[
5.54615051,
4.04501829,
... | [
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_4044"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9894026312000363062846274 | 9894026312000363062846274471425074168828308189549566460059865023719492822143839456832264173066762200347913046146066577023970458031379600805569303038436400 | 2025-04-16T18:33:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.197687 | [
[
0.63629527,
-14.66776538,
12.27196285
],
[
-0.63629527,
14.66776538,
-12.27196285
],
[
0.6794977,
14.66582739,
-12.27832949
],
[
-0.6794977,
-14.66582739,
12.27832949
],
[
0.63629527,
-14.66776538,
-12.27196285
],
[
-0.63629527,
... | [] | null | null | null | null | null | null | 34.06189 | 21.700732 | null | CO_2396369468994294807693323 | 239636946899429480769332308092171027526404796561348028691576228541107019307155809432069259796246058721376434750378019828951342962341078740602625104034614 | 3799826764596576942660730289769579533639612134337065299130722861901954314882421731431745063285257604275946022346075844852387087012331772030034635191291796 | [
[
5.58981271,
0,
0
],
[
0.00003064,
5.9492511,
0
],
[
0,
0,
10.00453562
]
] | [
[
2.02605641,
3.5255207,
3.71161143
],
[
3.56378693,
2.42373046,
6.29292447
],
[
4.8208649,
2.4237325,
1.29061654
],
[
0.76897844,
3.52551888,
8.71391947
],
[
2.0260412,
0.55089526,
1.29065666
],
[
3.56380214,
5.39835607,
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_4608"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9876209076952281696952578 | 9876209076952281696952578849475825255983795962763273137164978034838129681043934204136748586220848634938746497984920378046922386281043825594747629599478191 | 2025-04-16T20:40:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,950.437127 | [
[
12.43537593,
-55.67092948,
25.55000492
],
[
-12.43537593,
55.67092948,
-25.55000492
],
[
-28.91817831,
-14.26014508,
8.06974959
],
[
28.91817831,
14.26014508,
-8.06974959
],
[
12.43537593,
-55.67092948,
-25.55000492
],
[
-12.43537... | [] | null | null | null | null | null | null | 62.50355 | 43.150364 | null | CO_4456354240105456735416514 | 4456354240105456735416514194970035280828641360737768902355837358982833168681518462526169787027483374161257884033842901523112253691559666872309693706351436 | 9935696088332487598528721470803356462882411410724224086587339036765971920366843992121664961289412838120639371713570140729312709603046314106952073805554268 | [
[
5.60723713,
0,
0
],
[
1.46902467,
5.78416411,
0
],
[
0,
0,
10.11628501
]
] | [
[
2.90289649,
3.42769046,
3.75306978
],
[
4.17336548,
2.35647402,
6.3632158
],
[
5.43436247,
2.35647602,
1.30503262
],
[
1.64189953,
3.42768869,
8.81125307
],
[
2.16838428,
0.53560845,
1.30507318
],
[
4.90787772,
5.24855626,
... | [
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_3412"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9876966433234507666837160 | 9876966433234507666837160326643057889967465928163522848879318503348366964296058933159750426171326186783994457950885491244085971702875983442151849608798458 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.23052 | [
[
15.32397911,
-2.65483452,
7.43804407
],
[
-10.19836217,
48.06877953,
29.59741015
],
[
-45.81314856,
-44.33707672,
-18.65100018
],
[
6.48748749,
16.01455892,
12.24774852
],
[
22.53671318,
6.15021543,
-0.89357838
],
[
-45.22505091,
... | [] | null | null | null | null | null | null | 121.183736 | 53.313898 | null | CO_1162296403260970261252442 | 11622964032609702612524425884691402537961462784206189038416186711736898086397234056760579881356755009936661471535850534298370513954802060040980809354977356 | 1289217418433739331115414975146767442968277058036726903116740851315267563218852927739110173978824452373878815541329140897583915472594637010317179772610281 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.112306,
6.64501198,
1.18921898
],
[
3.51423299,
2.61539601,
1.17547799
],
[
0.131653,
6.85129299,
1.06771401
],
[
-0.22902199,
2.97127602,
1.07023702
],
[
5.51227124,
2.84198923,
3.55237281
],
[
-1.13651276,
-0.78056179,
... | [
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_5870"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3937418971244269522134846 | 3937418971244269522134846151831220531417255790093215149730635964452929417631138784112598750727932340003863326609515084513572593384696390896539804847074348 | 2025-04-16T20:22:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.729862 | [
[
-26.02186532,
-21.35750967,
-21.54690037
],
[
0.97326665,
21.41226986,
17.91500021
],
[
17.85854666,
-8.54681553,
50.33083321
],
[
9.17053125,
4.38142418,
-11.33479727
],
[
-7.15085156,
-5.44658749,
15.38278319
],
[
5.3982217,
... | [] | null | null | null | null | null | null | 97.766668 | 36.561833 | null | CO_8819810171193622445658518 | 8819810171193622445658518333318476495648697613777541557268718260647910326666916063098343983545966398967912058999082292438293529753887689108646531140987373 | 3379228291017342328877069005797811920591326353572389248295499426820932626389804164155396813845018744237787454937807558163627880830208741826457829662983660 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.69483399,
6.66903302,
1.34440401
],
[
3.86144,
2.90296998,
1.22701001
],
[
0.03092602,
6.603894,
0.97269399
],
[
0.094978,
2.810984,
1.09822599
],
[
5.79197423,
2.8477162,
3.47149283
],
[
5.92878221,
-0.93007976,
3.51849... | [
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_5630"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3944981528394305575429224 | 3944981528394305575429224575653284409084083133913709677577752303451011922162350231713154757991850210269567219541841892860329822789534978983250426154333727 | 2025-04-16T18:54:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.201672 | [
[
7.84728046,
-37.43561615,
21.0520009
],
[
-7.84728046,
37.43561615,
-21.0520009
],
[
-13.39976432,
-6.13569815,
0.74567579
],
[
13.39976432,
6.13569815,
-0.74567579
],
[
7.84728046,
-37.43561615,
-21.0520009
],
[
-7.84728046,
... | [] | null | null | null | null | null | null | 48.861911 | 29.428684 | null | CO_9941130608703758280532044 | 9941130608703758280532044277701775997575899784462382203967255466224089700832242832832923016715600495392053103182342931706815569306102832110900596218610091 | 11745788382017925178859981868753344471828404963968566615331364804621973560964394061248817919771863241957107696823039787765338122366712140354840159268111228 | [
[
5.55361133,
0,
0
],
[
0.88167902,
5.84459361,
0
],
[
0,
0,
9.96797093
]
] | [
[
2.53539914,
3.4635007,
3.69804615
],
[
3.89989113,
2.38109274,
6.269925
],
[
5.14882816,
2.38109471,
1.28589956
],
[
1.28646213,
3.46349895,
8.6820717
],
[
2.09455975,
0.541204,
1.28593954
],
[
4.34073053,
5.30338961,
8.68... | [
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_3058"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3944201359721929960413412 | 394420135972192996041341271082230303971591604185667004372516046429689235885487713796487689577067216663645167273953357320589485378599946253504215714790228 | 2025-04-16T20:16:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,914.504551 | [
[
13.756969,
-21.81598615,
32.30787264
],
[
-13.756969,
21.81598615,
-32.30787264
],
[
13.72094493,
21.81213138,
-32.31718464
],
[
-13.72094493,
-21.81213138,
32.31718464
],
[
13.756969,
-21.81598615,
-32.30787264
],
[
-13.756969,
... | [] | null | null | null | null | null | null | 56.203318 | 45.568232 | null | CO_5290844286668439574061723 | 5290844286668439574061723034986510402980249913388680438596078219381530907313320489136164519689246711189362911287138198082154135485127486248088308340737516 | 7621465442483164409237091618954285501990357496905835036665737955475682607894797523445381444985001537312880140566247956166041201724693463468830274395415788 | [
[
7.35086243,
0,
0
],
[
0.00003106,
5.78261699,
0
],
[
0,
0,
11.70370539
]
] | [
[
2.6643525,
3.42677352,
4.34199123
],
[
4.68654105,
2.35584367,
7.36171423
],
[
6.33965676,
2.35584568,
1.50981474
],
[
1.01123679,
3.42677177,
10.19389084
],
[
2.6643371,
0.53546515,
1.50986167
],
[
4.68655645,
5.24715222,
... | [
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_3957"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3950273920321640007009312 | 3950273920321640007009312535325092016059344817772898279261912913718417054585602251088360919809881777676610805313630638501228586696443222278954384287895885 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.037012 | [
[
0.01523103,
-0.01523103,
0
],
[
-0.01523103,
0.01523103,
0
],
[
-0.00292441,
0.00006993,
-44.9074037
],
[
0.00292441,
-0.00006993,
44.9074037
],
[
0.00006993,
-0.00292441,
-44.9074037
],
[
-0.00006993,
0.00292441,
44.90740... | [] | null | null | null | null | null | null | 44.907404 | 29.945449 | null | CO_1174034647495242507240037 | 11740346474952425072400370023539409815969933962175621202164699817583816227985088908824665551985456019268260607160187670861801564274497570233263007414935219 | 6191750368565420653196100486272577934276594365295155459320092655071328625499119281768171166185546943305706013365500505170028602159160678788370510627837540 | [
[
3.76210966,
0,
0
],
[
1.44695856,
3.47271939,
0
],
[
-2.60456903,
-1.73638298,
4.90422217
]
] | [
[
1.08511722,
2.60467324,
1.22605529
],
[
1.51938207,
-0.86833679,
3.67816622
],
[
0.36177875,
0.8681753,
0.7988576
],
[
2.24272037,
0.86816107,
4.10536396
],
[
-0.36174626,
-0.86815364,
3.25096858
],
[
2.96624532,
2.60448997,
... | [
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_6677"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3952729248372235251967198 | 3952729248372235251967198773476570864105445286758778819865283887867888765426874144429179788734787817527319516770533528273178790569723473634955139950387157 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.248985 | [
[
-3.30357628,
22.91661406,
5.66178057
],
[
-28.13355377,
-18.60138919,
14.85532285
],
[
-12.36856109,
34.09463048,
13.49455763
],
[
32.05359802,
-25.44571755,
-50.79463387
],
[
-26.15396299,
-8.75884638,
13.03539542
],
[
9.90702101... | [] | null | null | null | null | null | null | 65.230457 | 33.322656 | null | CO_1337054559598154359706962 | 13370545595981543597069621894377281357202668925483162608388157824632936735471785223388151716671427492822922953143085002491924407519122506050676856220784115 | 8943211996571875844676995480870624565952317773403658315901722200428350384118611577972894343602078563508144529369289423809995846619052709969536698393347367 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83612802,
6.71993998,
1.23526099
],
[
3.86019701,
2.941567,
1.15794598
],
[
0.03217599,
6.53175799,
1.18845299
],
[
0.00014198,
2.82980498,
1.27928801
],
[
5.7188722,
2.71733724,
3.6051158
],
[
5.65211924,
-1.05250376,
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_5300"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3929996712380401602201052 | 3929996712380401602201052390807031726201683041753398567345471143678331168765003278560546429814914087075407105455342574370189587247504999534786288588800124 | 2025-04-16T17:06:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,916.991188 | [
[
9.18604228,
-70.60603149,
12.71363412
],
[
-9.18604228,
70.60603149,
-12.71363412
],
[
-33.44949885,
-36.78551709,
18.33056134
],
[
33.44949885,
36.78551709,
-18.33056134
],
[
9.18604228,
-70.60603149,
-12.71363412
],
[
-9.1860422... | [] | null | null | null | null | null | null | 119.222291 | 77.182512 | null | CO_1057711721671101038243153 | 10577117216711010382431531058183193686995580253049567830697314715533685995525916822561624092294123604422104968066252042109903859657751240807041628572323622 | 330128651171911891024674276392521789934770071033071413526176955987224890277741877659502567316933065230181680447016428521945355886642063604204165069327630 | [
[
6.34870925,
0,
0
],
[
3.17976659,
5.9619978,
0
],
[
0,
0,
11.75841742
]
] | [
[
4.18542852,
3.53307438,
4.36228902
],
[
5.34304749,
2.42892357,
7.39612853
],
[
6.77079282,
2.4289257,
1.51687278
],
[
2.75768339,
3.53307253,
10.24154483
],
[
2.59554547,
0.55207568,
1.51691994
],
[
6.93293067,
5.4099225,
... | [
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_3339"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3926470130642274446167054 | 3926470130642274446167054811832446088122786109207306061316664109815844439434830839460935132351841675441781645074720669124120467921377827778048357484057543 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.386168 | [
[
-4.08929934,
20.95400345,
-36.71265044
],
[
4.08929934,
-20.95400345,
36.71265044
],
[
-4.04404,
-20.94064021,
36.71034156
],
[
4.04404,
20.94064021,
-36.71034156
],
[
-4.09948592,
20.90470731,
36.69927332
],
[
4.09948592,
-20... | [] | null | null | null | null | null | null | 42.468946 | 29.7495 | null | CO_2978754181294058137641942 | 2978754181294058137641942724959295098447954245202796112839575213264238752127630645205568027538401504631995313273252152512731039039346682972563607143650890 | 10597357779804349796691668062229939909080448880594267894648178079190927313296883340950868823216902286559515796167003351187840783057183150782060683832714910 | [
[
5.63639427,
0,
0
],
[
0.00002621,
4.90813216,
0
],
[
0,
0,
9.26345879
]
] | [
[
2.04293735,
2.90855447,
3.43667726
],
[
3.59348318,
1.99957748,
5.8267819
],
[
4.86103682,
1.99957906,
1.19501531
],
[
0.7753837,
2.90855304,
8.06844396
],
[
2.04292445,
0.4544885,
1.19505245
],
[
3.59349608,
4.45364361,
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_4530"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3935728639227263455951279 | 3935728639227263455951279484186999409030661655065416240350818330968227195375800339643621219632935106880696282257421162751610204100838576494809659890125863 | 2025-04-16T21:12:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.75066 | [
[
-13.15513069,
-3.41895283,
-7.5021443
],
[
-13.22994241,
1.72280455,
-2.16087276
],
[
10.77585336,
9.9361889,
3.4019449
],
[
-5.89640258,
6.89872474,
-2.00032776
],
[
18.48314429,
7.41186372,
-0.82414689
],
[
3.13625211,
-3.24... | [] | null | null | null | null | null | null | 42.227844 | 23.548371 | null | CO_1299603032715083258536077 | 12996030327150832585360775152151775877333992147086967064343277050736799900493037257313361543945900932409671890284051671921488258649206291282213229697939185 | 105413086005865514516803771191816291601697832623519030857742801887198214092291871643255803723940185663230755725274465386018170507831437621048722488600497 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46600998,
6.91896698,
2.36686998
],
[
4.41088802,
2.29379499,
2.26873199
],
[
1.51666603,
7.12602002,
2.45055798
],
[
1.58644202,
2.44695402,
2.12534099
],
[
2.94088198,
4.67223702,
4.57685001
],
[
3.01325898,
0.09609801,
... | [
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_498"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3932488355182672828061410 | 3932488355182672828061410851137517341326896447015587698970424371207835330238515686035015912527794446845558068200539219586941789115397783358419890883385227 | 2025-04-16T15:18:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,952.138255 | [
[
-12.5615339,
41.1260197,
-70.09311646
],
[
12.5615339,
-41.1260197,
70.09311646
],
[
-12.3312287,
-41.12688039,
70.29078378
],
[
12.3312287,
41.12688039,
-70.29078378
],
[
-12.55344613,
41.12622977,
70.25305954
],
[
12.55344613,
... | [] | null | null | null | null | null | null | 82.367762 | 60.352461 | null | CO_1063581253689432178963672 | 10635812536894321789636724243699446742964773234416754528173261681505037710187597101866377311924472505863898160231091724715447466266409585155394905587096280 | 2663910528610952747308868339805582105093689049730649357577288298181315295136730601741562199792431684823973419720305567913728629194024063338212774589994830 | [
[
5.38019453,
0,
0
],
[
0.00002502,
4.68503524,
0
],
[
0,
0,
8.84239248
]
] | [
[
1.95007656,
2.77634745,
3.28046466
],
[
3.43014304,
1.90868759,
5.56192818
],
[
4.64008061,
1.90868911,
1.14069643
],
[
0.74013899,
2.77634609,
7.7016965
],
[
1.95006425,
0.43382993,
1.14073188
],
[
3.43015535,
4.25120526,
... | [
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_4544"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3940863573660974485352007 | 3940863573660974485352007830174961702567848914538412165026663976945865545388574109368053535921337350371502160027143765083470615214197367569088977400994688 | 2025-04-16T15:43:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.104744 | [
[
-0.1438236,
-2.28322441,
-2.54164087
],
[
0.1438236,
2.28322441,
2.54164087
],
[
-0.10977236,
2.29254376,
2.54944891
],
[
0.10977236,
-2.29254376,
-2.54944891
],
[
-0.1438236,
-2.28322441,
2.54164087
],
[
0.1438236,
2.28322441... | [] | null | null | null | null | null | null | 21.022009 | 10.485904 | null | CO_4306363472798896256355028 | 4306363472798896256355028476900168269989735089186675027490636300507282594039564677514571722736595157653738288594631540351551855011556322117243389169840297 | 1532680409071068568713834301021222690802625152257372455247967040474850922865467652365853773178848249675023618835142249435808689540919011707295234282228260 | [
[
5.6519219,
0,
0
],
[
0.00002813,
5.44246305,
0
],
[
0,
0,
9.65814252
]
] | [
[
2.04856655,
3.22519851,
3.58310207
],
[
3.60338348,
2.21726442,
6.07504077
],
[
4.874429,
2.2172663,
1.24593077
],
[
0.77752109,
3.22519691,
8.41221224
],
[
2.04855254,
0.5039671,
1.24596951
],
[
3.60339755,
4.938496,
8.41... | [
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_3772"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3954912228086877195976016 | 3954912228086877195976016329006383569932040135043372332642737310946070686102862127397858641856210408729395960581285516949106819142379570117632885977683898 | 2025-04-16T17:08:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,920.108313 | [
[
3.33891489,
-0.24634087,
61.59866843
],
[
-3.33891489,
0.24634087,
-61.59866843
],
[
3.34764621,
0.24916731,
-61.6070781
],
[
-3.34764621,
-0.24916731,
61.6070781
],
[
3.33891489,
-0.24634087,
-61.59866843
],
[
-3.33891489,
0.... | [] | null | null | null | null | null | null | 67.65646 | 59.021054 | null | CO_1312914860887623653463137 | 13129148608876236534631370942435130061805125231599214511650940676590454955387784812072416183305817773250655454872329170838238656651051682054916316233242723 | 2146693925019748006266430862812192396887902145175040551026939756482815705540505676057798666917072125316653716367531170458766877309934892318298809082772188 | [
[
7.72092886,
0,
0
],
[
0.00002585,
3.95652741,
0
],
[
0,
0,
11.6650966
]
] | [
[
2.7984808,
2.34463455,
4.32766764
],
[
4.92247408,
1.61189303,
7.33742908
],
[
6.65881307,
1.61189444,
1.50483411
],
[
1.06214187,
2.34463333,
10.16026278
],
[
2.79846793,
0.36637091,
1.50488089
],
[
4.922487,
3.5901568,
1... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4068"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3959552449705703268534116 | 3959552449705703268534116561515088860035653734956404627185013482168403710082652835820817530666882988537965433080809458601456840711111317615358920557706902 | 2025-04-16T18:15:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,937.778608 | [
[
11.67680602,
-11.3311523,
18.27899822
],
[
-11.67680602,
11.3311523,
-18.27899822
],
[
11.70064946,
11.3278219,
-18.27256871
],
[
-11.70064946,
-11.3278219,
18.27256871
],
[
11.69089662,
-12.27355798,
-18.26842687
],
[
-11.6908966... | [] | null | null | null | null | null | null | 43.929703 | 33.884163 | null | CO_8895455965437287276954655 | 8895455965437287276954655894484654531177873543195578014130196166069965674675850541774423609609687598092513514448476770453940155504661448892491836310861026 | 12525861856645760116195873174274789362061905080341796549409214774530017921248337393062961162030500360827486785764157986051092133003891898572120590214121478 | [
[
6.7556509,
0,
0
],
[
0.00002854,
5.31438889,
0
],
[
0,
0,
10.75603694
]
] | [
[
2.44861546,
3.14930198,
3.99041299
],
[
4.30706404,
2.16508709,
6.76562401
],
[
5.82632423,
2.16508894,
1.38756254
],
[
0.92935527,
3.14930037,
9.36847458
],
[
2.4486013,
0.49210765,
1.38760566
],
[
4.30707819,
4.8222816,
... | [
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_3933"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3960461520882727536275536 | 3960461520882727536275536322961245707944685153082218458461471771968518925533893260760492348006428865632328526176524395826761689063478460771081706626712902 | 2025-04-16T16:24:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.699938 | [
[
23.93901576,
14.63931125,
-42.48160768
],
[
67.04342296,
-21.87813478,
0.59391163
],
[
-20.66818213,
-44.97531706,
-1.22380515
],
[
-77.07537743,
36.33662555,
16.36367583
],
[
-39.24430773,
45.38653335,
-23.52445519
],
[
0.5804575... | [] | null | null | null | null | null | null | 86.768278 | 47.464237 | null | CO_4935429384078038819480400 | 4935429384078038819480400582227902233797179207985782177700455610459790111931952793102487737969095818213175740841038559553513749458487950282361937324316302 | 1448749678489969365546177986351883892872100586693480984030990472378284798379115306245890476505047256729529312219616349446817267776890574322114788200296843 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83910798,
6.57938802,
1.22837698
],
[
3.75138801,
2.78654998,
1.21914802
],
[
-0.01068001,
6.77674499,
1.19412302
],
[
0.09719197,
2.883255,
1.21230502
],
[
5.69518421,
2.87676724,
3.66742779
],
[
5.69408125,
-0.82293979,
... | [
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_4964"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9912917669764137947907325 | 9912917669764137947907325895789421039638204779328900358610028772578511940712110858251133074742611061729590409712347270698161456652712203522524195126619456 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.217805 | [
[
10.39227948,
4.65011104,
-2.46962077
],
[
29.84671733,
-0.98677656,
-2.19437107
],
[
-21.27642926,
0.98036093,
-10.03769145
],
[
-34.43249738,
0.64898666,
5.92850875
],
[
0.69694645,
29.75785692,
-7.17393961
],
[
11.11848471,
... | [] | null | null | null | null | null | null | 49.732326 | 24.902395 | null | CO_8816973069904785480522826 | 8816973069904785480522826790435501804831386276776220474204088130428225018593609182996512746210379350920665378160949662283177560317483883200512487322993272 | 3727284399069042904486506635208716272702624489459536776623912390386630128858191966874484031320697539914707232075733264682542074099098054622956994935495462 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54573402,
7.01439098,
2.32130999
],
[
4.42412099,
2.29418801,
2.356955
],
[
1.502061,
7.09913602,
2.28853301
],
[
1.47337202,
2.31463902,
2.29075101
],
[
2.940574,
4.46611999,
0.06949801
],
[
2.98323299,
0.05020998,
4.62... | [
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_825"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9918557181293719756621260 | 991855718129371975662126002915101014507894749032724443240112226459328069804394595346564589837761719600066840232450137206856683676958241322220401865915046 | 2025-04-16T16:56:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.393521 | [
[
8.31627931,
-16.13891169,
16.39603371
],
[
-8.31627931,
16.13891169,
-16.39603371
],
[
8.32647296,
16.13869481,
-16.39427776
],
[
-8.32647296,
-16.13869481,
16.39427776
],
[
8.31627931,
-16.13891169,
-16.39603371
],
[
-8.31627931,... | [] | null | null | null | null | null | null | 43.670259 | 28.791826 | null | CO_7300253915079030712862351 | 7300253915079030712862351651997160673913678922622954761323524849132427224233514228491783386457045715393127203356220974693002700832282072968927563060726720 | 13364873535354255508839027656564277110883972741091855181405829469997595250197459267680540413542172553399731727168912164802860405036592947587952703147767857 | [
[
6.4903934,
0,
0
],
[
0.00003018,
5.65178855,
0
],
[
0,
0,
10.66701315
]
] | [
[
2.35247331,
3.34924454,
3.95738593
],
[
4.13795033,
2.30254376,
6.70962764
],
[
5.59755756,
2.30254559,
1.37607823
],
[
0.89286608,
3.3492429,
9.29093546
],
[
2.35245846,
0.52335039,
1.376121
],
[
4.13796518,
5.1284381,
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_4531"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9918191242152852257631348 | 9918191242152852257631348612014297237840933324339885973746439626892364903217432509771185470957984935974573067409094162447233962223531544696708307112526279 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,952.152188 | [
[
-1.36250049,
20.28426566,
-23.05926213
],
[
1.36250049,
-20.28426566,
23.05926213
],
[
-1.26851862,
-20.27416289,
22.79355546
],
[
1.26851862,
20.27416289,
-22.79355546
],
[
-1.36029664,
20.16216572,
22.78100421
],
[
1.36029664,
... | [] | null | null | null | null | null | null | 56.86146 | 36.018094 | null | CO_5320944442511790021232755 | 532094444251179002123275553267042693693320427527646231740343618097306182502646133392109778763291968539507322539400151219271070188126668301869044421840909 | 11762987597639363882008397432594430269923466146930576982212464331902949542036716689572462121212492781238273462019644820156074342438379094149944006095191453 | [
[
4.81344983,
0,
0
],
[
0.00002638,
5.12296623,
0
],
[
0,
0,
8.61501678
]
] | [
[
1.74465968,
3.03586505,
3.19610984
],
[
3.06881653,
2.08710123,
5.41890718
],
[
4.15130033,
2.08710299,
1.11136425
],
[
0.66217588,
3.03586348,
7.50365288
],
[
1.74464659,
0.47438203,
1.11139879
],
[
3.06882962,
4.64858439,
... | [
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_4638"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9908365105301228886633240 | 9908365105301228886633240355018185743740899776843686426327535205783418372229977688028993905442863066684327448843382517552582358331729695041925269622168948 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,026.859881 | [
[
-28.51674288,
9.33578463,
-14.17981326
],
[
21.04469682,
-4.44788935,
5.49999745
],
[
-128.93255823,
37.37868721,
-22.71617608
],
[
-53.72709691,
-51.50560806,
5.87150961
],
[
33.47611295,
41.05721789,
32.72149577
],
[
-20.8776453... | [] | null | null | null | null | null | null | 180.697376 | 66.881164 | null | CO_1541009099872848353114893 | 1541009099872848353114893160233941548761741145942363276680866285178665791193070568801848380145774743194559007140143747324339482039794736683737770877092930 | 2239878605310808471792665479708035497372459315605452179492163639739084520964665870808462563786157197082617581544487278953145889654250311260998850260075620 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.43935299,
6.93128501,
6.91994199
],
[
4.515615,
6.83283,
2.39551402
],
[
4.473072,
2.24070401,
7.45266701
],
[
4.455424,
2.43267502,
2.11555598
],
[
1.47209702,
6.69473299,
6.94270101
],
[
1.50234601,
7.20808298,
1.99361... | [
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_7334"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9917764843683047164391222 | 9917764843683047164391222488235135109104550267190318828678518295405408969814589246142260421133054306114667228148468103077546106122947733466885145214807108 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.239479 | [
[
-0.03184031,
0.03184031,
0
],
[
0.03184031,
-0.03184031,
0
],
[
-0.01008182,
-0.06172168,
-32.9445456
],
[
0.01008182,
0.06172168,
32.9445456
],
[
-0.06172168,
-0.01008182,
-32.9445456
],
[
0.06172168,
0.01008182,
32.94454... | [] | null | null | null | null | null | null | 32.944605 | 21.97808 | null | CO_9479170496827045193842347 | 9479170496827045193842347567314038584694802969823730920459240332494109200663232705828302712019856017754474028492126305198431583942027748421580972408379795 | 2191968460071223593276223711720101725654075165271630351452341006081414973035377878013672996180221136635432505488693871781761888393654133522836430851865099 | [
[
4.3546047,
0,
0
],
[
-0.00000969,
4.3546047,
0
],
[
-2.1773365,
-2.17734135,
5.55744408
]
] | [
[
-0.00019176,
3.26611846,
1.38936087
],
[
2.17745015,
-1.08885523,
4.16808285
],
[
0.0000435,
1.08864378,
0.90526217
],
[
2.17721477,
1.08861933,
4.65218161
],
[
-0.0000246,
-1.08862487,
3.68398415
],
[
2.1772828,
3.26588792,
... | [
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_7211"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9892822674077154471919298 | 9892822674077154471919298027853253766234589190247460759820216174467076014616829845328321028861202350765745517791011381200795965318281952306127379984412676 | 2025-04-16T20:11:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.829773 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
7.28620263,
18.41800132
],
[
0,
-7.28620263,
-18.41800132
],
[
0,
-7.29069414,
18.44092147
],
[
0,
7.29069414,
-18.44092147
]
] | [] | null | null | null | null | null | null | 19.829821 | 13.212226 | null | CO_2388286917229201316594080 | 2388286917229201316594080106933346369930137312049058351300610978107860630410090553013388222388496564577198388650759042984753520772159538139984305344585033 | 9809678025154417096051857739606153264527157288871367556486554311138699412450820706453068024439626916335290444324163648925635884811817067621401575889639262 | [
[
3.75598507,
0,
0
],
[
0,
3.92337699,
0
],
[
0,
-0.00006857,
5.10856334
]
] | [
[
1.87799237,
1.96165416,
2.55428161
],
[
0,
0,
0
],
[
1.87799237,
0.76459502,
0.99558373
],
[
1.87799237,
3.15871329,
4.11297944
],
[
0,
1.1970317,
3.54986646
],
[
0,
2.72627661,
1.55869677
]
] | [
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_1494"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9889452769025379049796794 | 9889452769025379049796794553884271902488906818722285931369015630664084378550343160656436088695902167540283291969354656275362490645793296026671424252444329 | 2025-04-16T18:47:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.298539 | [
[
0.03179841,
-0.03179841,
0
],
[
-0.03179841,
0.03179841,
0
],
[
0.00337911,
0.01884824,
7.3511007
],
[
-0.00337911,
-0.01884824,
-7.3511007
],
[
0.01884824,
0.00337911,
7.3511007
],
[
-0.01884824,
-0.00337911,
-7.3511007
... | [] | null | null | null | null | null | null | 7.351126 | 4.91574 | null | CO_9946483642727886589639878 | 9946483642727886589639878074806455508740298995752466244496685178645792711201771172971379816309773582205575142704192843257499709843622673353810124070942505 | 6719011665597204138646355557858037141848608245696770149388745686861656622315386868963004780036819647854359270692184845626411220919843492231816621920233413 | [
[
3.65012051,
0,
0
],
[
0.72278855,
3.57784242,
0
],
[
-2.18648778,
-1.78894842,
4.6820686
]
] | [
[
0.54196559,
2.68351864,
1.17051728
],
[
1.64445569,
-0.89462463,
3.51155148
],
[
0.18073538,
0.89445538,
0.76267077
],
[
2.00568578,
0.89443854,
3.91939803
],
[
-0.18071143,
-0.89443578,
3.10370497
],
[
2.36713248,
2.6833296,
... | [
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_6372"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9887876045209667583673921 | 9887876045209667583673921772799167906407793264308836797512221244303491525165667774325390784897731937319976502999503843086612039325418532063712956685376787 | 2025-04-16T16:25:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,859.13594 | [
[
-35.21397356,
21.77002748,
-35.84410491
],
[
35.21397356,
-21.77002748,
35.84410491
],
[
-35.14562618,
-21.78707731,
35.90151685
],
[
35.14562618,
21.78707731,
-35.90151685
],
[
-35.21397356,
21.77002748,
35.84410491
],
[
35.21397... | [] | null | null | null | null | null | null | 338.982982 | 204.185259 | null | CO_1322158794931445453341801 | 13221587949314454533418016373488835043572511455995513357035263674327268944806077856748661623014635236877749616264953577087388407500118677704490721608816907 | 5471757861369370455165221749188543645533296662381968641176796530619550834300777999507194796236311078772196902928919870870327257135187198958666503636665355 | [
[
7.10372031,
0,
0
],
[
0.00002191,
2.52016887,
0
],
[
0,
0,
11.30141986
]
] | [
[
2.57476976,
1.49344983,
4.19274626
],
[
4.52897217,
1.02671928,
7.10867394
],
[
6.12650878,
1.0267202,
1.45791869
],
[
0.9772332,
1.493449,
9.84350161
],
[
2.5747591,
0.23336544,
1.45796401
],
[
4.52898289,
2.28680377,
9.8... | [
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_4229"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9891087994005439307945634 | 9891087994005439307945634346221441745710942537518210592431798699290343082704444893495205892685475801997082496425414696266212865775305523345112806002468323 | 2025-04-16T18:07:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.889926 | [
[
34.24286885,
-28.73477656,
-50.41177375
],
[
10.60321888,
55.69936266,
37.97605496
],
[
-58.63365159,
10.75095358,
-8.87117226
],
[
-8.39730393,
-11.76636604,
5.97586691
],
[
-23.12545437,
-0.35195751,
-14.19157402
],
[
-26.279736... | [] | null | null | null | null | null | null | 96.918921 | 41.991992 | null | CO_1099248144208416032987185 | 10992481442084160329871852748774976995544964828042209039846444017462234836617734898674342395427088763626717620325186972328690241348494629968332852089292004 | 7682450826418704933641495542656383668308134647293071490140656927093839127035621590237467598022333328446295556918724464056668630321606297968030125773697900 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83243299,
6.62293602,
1.24226201
],
[
3.84461798,
2.71006402,
1.174566
],
[
0.34092599,
6.70900501,
1.03904302
],
[
0.02221502,
2.89147101,
1.09497499
],
[
5.72782524,
2.9358122,
3.58886683
],
[
5.99702321,
-0.86732776,
... | [
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_5838"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9902762857776444032148550 | 9902762857776444032148550264041010946616678466197703008259720652917214827739801971270183328286689287222227194526951972695748151436951679916883812553563321 | 2025-04-16T16:08:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.112786 | [
[
-4.78185197,
44.49333974,
-63.52987981
],
[
4.78185197,
-44.49333974,
63.52987981
],
[
-4.65384716,
-44.47799687,
63.6660494
],
[
4.65384716,
44.47799687,
-63.6660494
],
[
-4.79536895,
44.47926302,
63.6418631
],
[
4.79536895,
... | [] | null | null | null | null | null | null | 146.31357 | 92.577887 | null | CO_9101952212088150506386066 | 9101952212088150506386066042585806087938705866595830556886486803741436559656235431653986773877962661685583911106818508536122886166252841384338736076492716 | 336290380225597335435246620213793957907294057578647792950982912943234415566685083828057918051930356754739639042894725665971897414181034757746734488295906 | [
[
4.47702592,
0,
0
],
[
0.00002454,
4.76490945,
0
],
[
0,
0,
8.01289195
]
] | [
[
1.6227211,
2.82368093,
2.97272582
],
[
2.85432935,
1.94122856,
5.04016636
],
[
3.86115569,
1.9412302,
1.03368825
],
[
0.61589477,
2.82367948,
6.97920402
],
[
1.62270893,
0.4412263,
1.03372038
],
[
2.85434153,
4.32368333,
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_4567"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9902849216344837361837538 | 9902849216344837361837538040654942757967449113444620046383945779714464171475106413607788167804334342486595443488781006007740570467425101969900066283397670 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.737059 | [
[
4.09535822,
-14.75030105,
83.55509907
],
[
20.42557058,
18.59226603,
-69.44858648
],
[
36.48799814,
-10.10197372,
-56.09612453
],
[
2.97616208,
-1.67841271,
22.96455997
],
[
-49.09402183,
-0.3347395,
-20.13604824
],
[
10.4904451,
... | [] | null | null | null | null | null | null | 89.176432 | 38.220631 | null | CO_7674283821196151654369195 | 7674283821196151654369195751358096672021479448863989402695710745554349329261390760054591087020078295665864999149628302575644552783895949827115962703156165 | 10658036613552301593761140077670066153516616839279884446182072753588490435226647436430917704391721304738466565502050315176718775169077705768962685647714097 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.82344198,
3.210138,
3.36699402
],
[
3.34924399,
2.24753903,
5.84925698
],
[
4.31974798,
2.09180698,
1.54465802
],
[
0.82868501,
3.38873802,
7.7846
],
[
2.06794399,
0.250243,
1.29392902
],
[
3.24644602,
5.21144101,
7.9007... | [
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_2636"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9903864863377750347212470 | 9903864863377750347212470334359108594309246194269799604203295264652364307509382610997730624934617014105655939850422612949563144339901198722857530683909921 | 2025-04-16T16:32:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.001958 | [
[
0.00121744,
-0.00121744,
0
],
[
-0.00121744,
0.00121744,
0
],
[
-0.01595866,
-0.02855889,
-46.6213436
],
[
0.01595866,
0.02855889,
46.6213436
],
[
-0.02855889,
-0.01595866,
-46.6213436
],
[
0.02855889,
0.01595866,
46.62134... | [] | null | null | null | null | null | null | 46.621355 | 31.081477 | null | CO_5563531781452674422922666 | 5563531781452674422922666696506320813010377931948341155368155583816196407179551342850599457482953763576400638152955849645112727738915752339397391173545409 | 12918366139474943722434575748948785338437573240970761133430413737050225588289536558656364695714009684011885579297068800826237473093193730613926826788489032 | [
[
4.2469176,
0,
0
],
[
1.63342229,
3.92023478,
0
],
[
-2.94020937,
-1.96014367,
5.53620957
]
] | [
[
1.22495192,
2.94032701,
1.3840521
],
[
1.71517873,
-0.98023587,
4.15215671
],
[
0.40839973,
0.98005356,
0.90180316
],
[
2.53173073,
0.9800375,
4.63440571
],
[
-0.40836304,
-0.98002911,
3.66990783
],
[
3.34849343,
2.94012012,
... | [
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_6642"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9903124247750373156958113 | 990312424775037315695811337879993271156705457440397794352112878766001852966652259140292752034765123512033735297457341784008557486697370653620175380270419 | 2025-04-16T15:44:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.631265 | [
[
54.88043491,
5.18642895,
-11.1859782
],
[
-29.515693,
-3.0087371,
6.21481254
],
[
-60.81050396,
60.32086582,
13.88864
],
[
56.15550222,
-39.19851668,
-57.08145263
],
[
-31.6797631,
13.48090758,
13.19281982
],
[
31.54763032,
-1... | [] | null | null | null | null | null | null | 102.238848 | 50.480645 | null | CO_1239315844006299735017806 | 12393158440062997350178064574964572547337260403531630487632791620623093852331981725950465992752926644881723168850871416347056122117596993843102815081590197 | 2399999304859232898219386770031618187460657566768266045101617897588798880143054813656270519931547312085830368731792190822318666195203225994859687291296892 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.748515,
6.73252202,
1.29166298
],
[
3.86390702,
2.934471,
1.18018999
],
[
0.12729502,
6.49427398,
1.17120001
],
[
0.00627202,
2.82274702,
1.26144199
],
[
5.74417423,
2.63810523,
3.58113983
],
[
5.61453422,
-1.06883279,
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_4732"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9903742403641937259599412 | 9903742403641937259599412567743638863689145393260813321729682680842732941441277695383372048154684646277953837340641921023728063532684284214829779824453878 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.348497 | [
[
3.70518668,
-24.56550214,
-10.32009856
],
[
5.91898667,
28.19505151,
-4.92121889
],
[
-7.91434019,
-6.9929164,
-2.48641183
],
[
3.56543498,
7.58061513,
12.01341332
],
[
13.14659502,
-16.20435534,
-0.01949179
],
[
20.8636456,
6... | [] | null | null | null | null | null | null | 56.957943 | 27.558618 | null | CO_4744871387437306526189792 | 4744871387437306526189792836314918777907906484244532407880759685335148092498825103796416406246946134503354781514954328880075481242065895984141335369202126 | 9533571105099603940830539194510920777966012068134437327789687533727778297873732571816004817727084158624739443702490254150258867619244088767154688698766453 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.756867,
6.58551398,
1.25918901
],
[
3.73623698,
2.76618501,
1.240022
],
[
0.05367498,
6.727234,
1.20822501
],
[
-0.01684202,
2.93246701,
1.128255
],
[
5.72469124,
3.01148021,
3.6022938
],
[
5.71486421,
-0.89225079,
3.593... | [
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_5275"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9916636457614729929851568 | 9916636457614729929851568226291091066895158180042639634149172970351494235954670939288793348416891006701070103717821846433398090116860721430157679733079822 | 2025-04-16T16:23:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.25194 | [
[
-20.07433363,
26.44918041,
64.44961024
],
[
3.1694217,
16.30944735,
-56.87776153
],
[
11.20498726,
-22.00971462,
-66.64093118
],
[
-53.54950207,
19.59263631,
71.54973841
],
[
-16.20457929,
55.49898754,
-67.53729383
],
[
-1.2246726... | [] | null | null | null | null | null | null | 109.208327 | 52.604121 | null | CO_5230772983570291846825079 | 5230772983570291846825079198496148033710021110884543826040713223655542180437178414822983610887898202266497420048954602611982738806019894840255319331046378 | 7783605658291675045158887971942804286605392863088843123217328060505231244478543963202196042838525755144070154927361317362835033771115278808962524938035047 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90693499,
3.13933001,
3.320873
],
[
3.42824502,
2.24150598,
5.86299299
],
[
4.25368501,
2.192094,
1.50730298
],
[
0.86534202,
3.443036,
7.79458801
],
[
1.90772701,
0.01719202,
1.536059
],
[
3.294973,
5.22342402,
7.907166... | [
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_2578"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9913013526226729772909731 | 9913013526226729772909731685784554699235937935102381543408303735061626127556045409767793035286018444094373384433159777777635023979812693137848074771603393 | 2025-04-16T18:22:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,031.283656 | [
[
-34.7922066,
-0.14061239,
-31.05785912
],
[
-36.80223849,
-32.54532817,
34.59057948
],
[
-28.40930716,
2.58836255,
-8.19874816
],
[
-51.31185864,
21.13642559,
-49.65964723
],
[
51.20285582,
-4.59295815,
-2.85159951
],
[
24.8107866... | [] | null | null | null | null | null | null | 98.921837 | 50.881165 | null | CO_7577243911474423113861495 | 7577243911474423113861495612144699122958926345135024502640303502251859351101128978480464117298744130881030544643036043647615310967792255647256937666729997 | 11112157236510189474812161873199974742355780806385309075257615847010034935358724468903640665005483698737172844592648826674842474671538895380884680180699350 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.50588999,
6.91152802,
7.119183
],
[
4.44819999,
7.08331399,
2.056266
],
[
4.518924,
2.53460599,
6.79791203
],
[
4.66806498,
2.15952002,
2.751816
],
[
1.409109,
6.96943203,
6.97441799
],
[
1.446007,
6.73404203,
2.39131299... | [
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_7446"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9909337816157860791999830 | 9909337816157860791999830231855270689067045166728229285629406560037946888004221576537811497336942956447524629960535469268534181546651608557666446111545931 | 2025-04-16T17:27:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,936.503609 | [
[
45.20724542,
-98.62436273,
21.99275566
],
[
-45.20724542,
98.62436273,
-21.99275566
],
[
-102.66369435,
-13.24244468,
28.62121202
],
[
102.66369435,
13.24244468,
-28.62121202
],
[
45.20724542,
-98.62436273,
-21.99275566
],
[
-45.2... | [] | null | null | null | null | null | null | 110.698425 | 77.897768 | null | CO_1165403639647161557225568 | 11654036396471615572255680709108997854134972591265560031993490605890701879244057333527429679955055506466367489587546615774183747762633526842345046920256799 | 991533748647912211088002952223635205072273202967983002425796084777550566821295345371620318839482278600242985185655909127914458033556143004060650163509951 | [
[
5.73517853,
0,
0
],
[
2.87247822,
5.38583835,
0
],
[
0,
0,
10.62209977
]
] | [
[
3.78095433,
3.19164282,
3.94072327
],
[
4.82670257,
2.19419566,
6.68137661
],
[
6.1164725,
2.19419758,
1.37028423
],
[
2.49118458,
3.19164115,
9.25181571
],
[
2.34471544,
0.49872383,
1.37032684
],
[
6.26294157,
4.88711486,
... | [
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_3331"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9925203249994903429544564 | 9925203249994903429544564225659152379299795529069774467326968051432770425088120755032573299016599795627202195373139100914988593747635252546396790791867886 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.480894 | [
[
-28.41142012,
-31.16113204,
78.68066471
],
[
-3.87751339,
19.82072378,
-84.02338443
],
[
-3.58257598,
-20.30184041,
-34.67623548
],
[
28.6028397,
33.68780774,
47.56567339
],
[
-3.36330418,
-8.80984242,
-40.34933599
],
[
-21.883199... | [] | null | null | null | null | null | null | 135.039276 | 50.84439 | null | CO_1032058155740120557679118 | 10320581557401205576791187681085941831217178498613956875024527637357564966365531987532428676043296908619341849828373063401563752130020003221786211405039977 | 9415406534035893969531380708773125915323705576498635138972814697295290796583189471103347519808914218696011831501245235245088124242515237689467634969572215 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.81302301,
3.22916298,
3.45618299
],
[
3.342413,
2.272939,
5.81130999
],
[
4.365879,
2.05754301,
1.57397201
],
[
0.92371498,
3.22460402,
7.777875
],
[
2.01304498,
0.24433098,
1.33960702
],
[
3.36650602,
5.34984102,
7.7696... | [
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_2626"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3967893436785597704074381 | 3967893436785597704074381062960146273951071777284271313468371917009460262927717865435829863075643027946393031890397304641711240680629105320908889668142771 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.214895 | [
[
60.75114015,
-2.62030083,
-16.2795238
],
[
10.56095416,
47.64219915,
-75.16001314
],
[
-29.20353785,
-20.26516572,
26.04256747
],
[
55.74145241,
18.43680738,
3.84849272
],
[
51.66049282,
-9.79348477,
-6.10414465
],
[
20.66180868,
... | [] | null | null | null | null | null | null | 174.480186 | 62.078255 | null | CO_6205618502540850407152890 | 6205618502540850407152890622395238621350263268772838299101729426859115990634754434307322039861037704939654801605112142304183517136653521438598312756116818 | 8831844141203410701489103220247853655979668909246996248814573941874638488088108049760987099382915569417603603638012251757753281497955059163329015080846820 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90086199,
3.48210299,
3.30762902
],
[
3.46036698,
2.24461702,
6.00571701
],
[
4.55006401,
2.32273802,
1.28924602
],
[
0.73881002,
2.54208702,
7.79675298
],
[
1.80915198,
0.79506601,
1.367947
],
[
2.82888601,
5.36382702,
... | [
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_2287"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3967027173523716933692572 | 3967027173523716933692572067820563693655590605140443659573108277240846411702282022435993664205634278796540727516129643380703412037103336744154070851317975 | 2025-04-16T18:03:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,068.986809 | [
[
52.06039598,
-16.07008865,
11.09202463
],
[
-39.59538359,
-61.95088471,
20.39992902
],
[
9.47878972,
-23.35408063,
-2.49706726
],
[
50.42940455,
-12.48787649,
-110.06822596
],
[
7.88296873,
22.13959456,
-38.90004614
],
[
-4.536602... | [] | null | null | null | null | null | null | 144.687055 | 69.807873 | null | CO_5242650465600969026295608 | 524265046560096902629560899130775401829845891604473712781229471136276436371366718975763737540265095730360954553032174277691070064658719916634237296502830 | 1782045273230635348550437643709390079531004211117705013316529627078466951662844447901596917761164522801590590411693694424227647938316453607960561115749531 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.636906,
3.37470599,
3.22642999
],
[
3.78271202,
2.707208,
6.19266899
],
[
4.23145999,
2.27921499,
1.39582798
],
[
1.19008201,
2.07095501,
8.22267399
],
[
2.004338,
0.44855699,
1.311085
],
[
3.24021501,
5.31816199,
7.7712... | [
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_2245"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3967049591090742153184755 | 3967049591090742153184755019895713194690876289764633843276249614999471700418263186053451790909543870418416081668142595503448136469795690795337540618292624 | 2025-04-16T17:34:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.793731 | [
[
-29.34654974,
15.6601249,
12.68350104
],
[
22.70910982,
-7.94328413,
7.4374914
],
[
28.34410133,
43.75509402,
22.58374261
],
[
-20.52923508,
-16.82961748,
2.86200297
],
[
0.85680573,
-15.50478517,
-21.81080183
],
[
-48.28167788,
... | [] | null | null | null | null | null | null | 56.814802 | 30.949155 | null | CO_1151116580130802216252927 | 11511165801308022162529278699646617245601817205574363320848094786353196953157093486721832120661050544611676731116363460392518523313627775151685779385168314 | 4320939553425415394212751288584024350411334921004116309341344092375871408372624653180165024509815929025722343805681592754076462720108293707912224936699918 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54854898,
7.02323401,
2.19730201
],
[
4.44612402,
2.373659,
2.37807298
],
[
1.37865099,
6.93205603,
2.21971198
],
[
1.49296598,
2.34233399,
2.30360499
],
[
3.018508,
4.48736498,
0.173262
],
[
3.02348602,
9.27665097,
4.58... | [
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_951"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3973189719471121655562679 | 3973189719471121655562679583701614401739134283103182261977483221054030273210078567381652072475098614083732819012977059874191382175694211326422512937162865 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.776481 | [
[
0.01271234,
-0.01271234,
0
],
[
-0.01271234,
0.01271234,
0
],
[
-0.00948698,
-0.00528227,
-16.89289919
],
[
0.00948698,
0.00528227,
16.89289919
],
[
-0.00528227,
-0.00948698,
-16.89289919
],
[
0.00528227,
0.00948698,
16.89... | [] | null | null | null | null | null | null | 16.892903 | 11.267928 | null | CO_5711344613765139103095734 | 5711344613765139103095734830588661063983892391117142990786358032759281180149073322016588162744539395574251577459294660876131778186147352546901271889780887 | 10300826365305721935969615815694811323250463543539242442299452181291665233120419877231760170192409674747600974024380978533412127988528600598750145171533368 | [
[
3.81358034,
0,
0
],
[
0.93871899,
3.69624156,
0
],
[
-2.37618439,
-1.84814779,
4.90605181
]
] | [
[
0.7039154,
2.77232272,
1.22651287
],
[
1.67219971,
-0.92422881,
3.67953862
],
[
0.23471974,
0.92405513,
0.79915569
],
[
2.14139521,
0.9240387,
4.1068958
],
[
-0.23469248,
-0.92403393,
3.25218144
],
[
2.61080742,
2.7721277,
... | [
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_6710"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3181050849145754423444417 | 3181050849145754423444417830661210722368769679385546719613356724959171155496952450414238906195162344212355939230317481954909006850494710253737651408214167 | 2025-04-16T18:49:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.442475 | [
[
-8.16864992,
-37.4979256,
-35.66953244
],
[
13.23697356,
42.26444177,
-16.54507673
],
[
8.37519549,
-11.97359734,
-8.3153699
],
[
-5.72376811,
14.67891742,
14.39168301
],
[
15.8750241,
45.02972731,
9.54073508
],
[
3.7384262,
-... | [] | null | null | null | null | null | null | 72.547103 | 30.38466 | null | CO_9055938456561155670872474 | 905593845656115567087247419473876584202242174493205963746995591179213962177864353143835718419061461000872711733122536351974742257850179413660918185628947 | 2773404104380246846290789303571442330487781801612048876895135976573412736669843208172410403462916258029547659700469547354409229479064143959724878410907280 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79462401,
6.70971501,
1.27167199
],
[
3.78389098,
2.835844,
1.23158602
],
[
-0.03513102,
6.58680502,
1.18740702
],
[
0.044344,
2.77525702,
1.21456101
],
[
5.69942922,
2.73518121,
3.61638383
],
[
5.70673721,
-0.95349877,
... | [
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_4920"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3180468302802585676052406 | 3180468302802585676052406397902638096260819964573911476013626658203104068374533970119353128087977423175258721437693417317467807608022979062743986411670283 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,890.034613 | [
[
1.07138302,
5.53964553,
53.89956349
],
[
-1.07138302,
-5.53964553,
-53.89956349
],
[
0.91351099,
-5.53320215,
-53.95438681
],
[
-0.91351099,
5.53320215,
53.95438681
],
[
1.08315085,
5.55507956,
-53.92270024
],
[
-1.08315085,
-... | [] | null | null | null | null | null | null | 72.669652 | 61.238214 | null | CO_2862274568116375304027475 | 2862274568116375304027475388815590052305640700252067728570056898377850949359241681180715425477242369976262554445247505809307380258441345188908772610633627 | 3016769832393091256437869368221055171677613682277586393348902396769874627850621641613301815625683919681209090927035349328672540357019822777348147842387434 | [
[
8.73408235,
0,
0
],
[
0.00002715,
3.09856828,
0
],
[
0,
0,
13.89518835
]
] | [
[
3.16570065,
1.83620859,
5.15501589
],
[
5.56840849,
1.26235939,
8.74017288
],
[
7.53259285,
1.26236039,
1.79252298
],
[
1.20151636,
1.83620771,
12.10266591
],
[
3.16568743,
0.28692451,
1.7925787
],
[
5.56842177,
2.8116436,
... | [
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_4164"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3180570302287219509068424 | 3180570302287219509068424480579957678389637552779373318288305720361024530572958875713882684376615713187470715872984484182168754476260556270001761493165374 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.536867 | [
[
68.87688832,
21.48253401,
-10.70135647
],
[
30.36959527,
9.2716844,
-12.46538328
],
[
-61.77561264,
30.71479401,
3.09773738
],
[
-18.36752992,
-2.0825418,
-9.60932736
],
[
22.27514155,
28.84648692,
2.80645909
],
[
-9.16493441,
... | [] | null | null | null | null | null | null | 79.931509 | 35.039806 | null | CO_7363443354469534580814416 | 7363443354469534580814416917561730246510004557856511535152959614105262893056373201452253798685861529572349588553261445843003392375300314918287907522781361 | 9954014038036465781545100236548437962309140549585428977392415233120452968278547235966074248169221287676691736129770136065216717786660452270187553427298856 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.49264299,
6.97584301,
2.261131
],
[
4.40883999,
2.25926602,
2.42758698
],
[
1.54264,
7.04182802,
2.18592898
],
[
1.42645797,
2.31495901,
2.278876
],
[
2.91812302,
4.39267299,
0.15477302
],
[
2.95571101,
0.010113,
4.53288... | [
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_748"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3189751366887918749001308 | 31897513668879187490013089409198246009612418474888046598407510761388720855480951207429026787163413922474482455802073781872896983723560474818247902352643 | 2025-04-16T17:54:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.988471 | [
[
0.05250736,
-0.05250736,
0
],
[
-0.05250736,
0.05250736,
0
],
[
-0.00274944,
0.01463619,
14.01621106
],
[
0.00274944,
-0.01463619,
-14.01621106
],
[
0.01463619,
-0.00274944,
14.01621106
],
[
-0.01463619,
0.00274944,
-14.01... | [] | null | null | null | null | null | null | 14.016219 | 9.368898 | null | CO_1097184709120434736266962 | 10971847091204347362669625478866897903373443838511240358458149680012974291695153473132717434074376662871073006225512519905539053189779540126063655567198482 | 3847353069420605996050310650061469484002110439377415731929556304470442962605880926810640784425910833010748038130922436273233664172615263496843381734592119 | [
[
3.67462249,
0,
0
],
[
0.36653736,
3.65629605,
0
],
[
-2.02061252,
-1.82817752,
4.69552371
]
] | [
[
0.27476221,
2.74236113,
1.1738807
],
[
1.7457848,
-0.91424288,
3.52164245
],
[
0.09167308,
0.91406823,
0.76486236
],
[
1.92887383,
0.91404992,
3.93066089
],
[
-0.09165274,
-0.91404983,
3.11262411
],
[
2.11219959,
2.74216793,
... | [
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_6394"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3979719410696406422726021 | 3979719410696406422726021612928659503100963517311862726422277589546522055945111623109534826724730664441211270392839007128244032035408003198064437338542624 | 2025-04-16T18:54:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.137225 | [
[
18.76357804,
3.7661459,
0.56432415
],
[
-32.90288959,
27.78592015,
-10.71376106
],
[
-15.76397824,
-3.30592707,
-16.82583945
],
[
32.26810537,
12.90243705,
-30.17658028
],
[
-3.03809356,
-8.10632659,
44.23294337
],
[
10.1217945,
... | [] | null | null | null | null | null | null | 49.570555 | 31.306197 | null | CO_2849494242095859254251621 | 2849494242095859254251621667988301983954165566921303943022291397561506291860104160543908950831954827849047453091081731458429625493810589393093489531073948 | 4697308043703941452771521626561615679930437952135009853291021941770881902923573450163104322246774043078646230234471593266030052081611917352649135195456957 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42203498,
6.82082699,
2.13631401
],
[
4.45719102,
2.37563897,
2.26416398
],
[
1.49095002,
7.00697101,
2.39802
],
[
1.42163399,
2.264198,
2.45737701
],
[
2.94620101,
4.68354601,
4.57489402
],
[
2.99315702,
0.142175,
0.116... | [
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_358"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3979705751420512060566623 | 397970575142051206056662342202899549990025415851776170848499828782440866668598803191635465860905032032467339210706120907999470122875758521631393141642152 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.100515 | [
[
-0.03570923,
0.03570923,
0
],
[
0.03570923,
-0.03570923,
0
],
[
-0.01062741,
-0.05803454,
-31.48373989
],
[
0.01062741,
0.05803454,
31.48373989
],
[
-0.05803454,
-0.01062741,
-31.48373989
],
[
0.05803454,
0.01062741,
31.48... | [] | null | null | null | null | null | null | 31.483795 | 21.00603 | null | CO_8754388534584411869247790 | 8754388534584411869247790091215857668340333479075805703689834557403671881090490521940828681218581107961027112432638142727618205275755722075486640770863252 | 3792791001854418188952390828546268488847447043153395214801589979078687587411023562569003044712143697372861264280896299137012599315205008839849708367937757 | [
[
4.29755748,
0,
0
],
[
-0.00000957,
4.29755748,
0
],
[
-2.14881244,
-2.14881723,
5.48463913
]
] | [
[
-0.00018925,
3.22333088,
1.37115963
],
[
2.1489246,
-1.07459075,
4.11347914
],
[
0.00004293,
1.07438207,
0.89340284
],
[
2.1486923,
1.07435794,
4.591236
],
[
-0.00002427,
-1.07436341,
3.63572234
],
[
2.14875944,
3.22310337,
... | [
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_7174"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3977802052651510520210999 | 3977802052651510520210999549166366195102641418398731405734364887953074699053479381470919571870535999474721055874448063824495191575618744425986714283525442 | 2025-04-16T18:44:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.78874 | [
[
-0.00230181,
0.00230181,
0
],
[
0.00230181,
-0.00230181,
0
],
[
-0.00738109,
-0.03375028,
-17.23956735
],
[
0.00738109,
0.03375028,
17.23956735
],
[
-0.03375028,
-0.00738109,
-17.23956735
],
[
0.03375028,
0.00738109,
17.23... | [] | null | null | null | null | null | null | 17.239602 | 11.494153 | null | CO_4608234021181027716670996 | 4608234021181027716670996279167713808050792446276343935759228968945932547865322215951330970651998682438486388540744988475264553546141109631177109599503721 | 12862179405224409293691331309680892705713692857576243843531342932264438337138589904354135234259349738147646421748620974525219157962649294698258513140562259 | [
[
3.99330562,
0,
0
],
[
-0.00000889,
3.99330562,
0
],
[
-1.99668413,
-1.99668857,
5.0963461
]
] | [
[
-0.00017585,
2.99513047,
1.27408639
],
[
1.99678835,
-0.99851353,
3.82225938
],
[
0.00003989,
0.99831962,
0.83015308
],
[
1.99657249,
0.9982972,
4.26619274
],
[
-0.00002255,
-0.99830229,
3.37832607
],
[
1.99663488,
2.99491906,... | [
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_7204"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3179669879092012578072467 | 3179669879092012578072467496280045222633877900625280609112941239238426682849584516314475917403973811427543991017065474119781732037965820542276985261294224 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.571398 | [
[
6.40171938,
20.81313228,
41.76579231
],
[
37.94363395,
7.57854434,
-69.46844208
],
[
20.44083644,
-22.65491617,
-32.06243437
],
[
-54.55949239,
20.63404708,
33.03472141
],
[
-7.20277851,
0.30206652,
-48.67480159
],
[
-1.71353418,
... | [] | null | null | null | null | null | null | 94.519378 | 39.698928 | null | CO_1061450049331206686568322 | 10614500493312066865683226702862328899767662456212527061002079776999787489891055985738972394334360644198713909177179591924862120049432866561558594353372550 | 5213774108268845857903772365951904668188712965233814902639743575349926563279043231437273053452602189563151012416673298513135670972242406349656414341371553 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83256003,
3.11116498,
3.45159798
],
[
3.29868698,
2.27961098,
5.90041302
],
[
4.39091501,
2.03883401,
1.47335901
],
[
0.905683,
3.41387098,
7.713323
],
[
2.027454,
0.22359702,
1.446659
],
[
3.191955,
5.27682499,
7.921540... | [
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_2637"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3183401444082923291690552 | 3183401444082923291690552200332144604171313802000207703621505430230760872420068359407411157592766606637031787811369637582925145063554105214561972620282907 | 2025-04-16T18:03:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.433684 | [
[
18.49317006,
39.64467266,
16.60556002
],
[
4.44425826,
-49.78933806,
31.092309
],
[
-25.63776681,
2.85472692,
-6.2675999
],
[
4.77874579,
-16.21005749,
-33.75495156
],
[
-10.41597625,
-61.01679076,
-12.81494102
],
[
-5.49023047,
... | [] | null | null | null | null | null | null | 63.212056 | 31.174032 | null | CO_7544560495620351482900745 | 7544560495620351482900745616009524516677064690888482703823825861444510325040545780804385988164091458079357685836795603816921761124081269177445384208313388 | 6112632992296643642095971772269077378631734874469798325157160886029906137558309978818372967129681766842867023753682336975134042138361067037309454633980165 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.791098,
6.66550902,
1.11843898
],
[
3.809611,
2.91366301,
1.162379
],
[
-0.01626199,
6.72608701,
1.26310403
],
[
-0.032432,
2.88341899,
1.33068102
],
[
5.69353625,
2.88891524,
3.71526579
],
[
5.67187623,
-1.00299579,
3.6... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4888"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3186200899203049669397864 | 3186200899203049669397864158217741391839788867008859869405016042779262325309047799335128274096286833856844171024366955307938282745085410344999844700872685 | 2025-04-16T16:06:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.846171 | [
[
41.40721617,
5.84439183,
-55.59364806
],
[
-21.9969952,
-5.04783864,
41.36775694
],
[
-32.34836726,
5.97435559,
-12.51872331
],
[
35.95006441,
-3.28847831,
-21.19682507
],
[
1.81558966,
21.07741852,
44.00895584
],
[
25.63442253,
... | [] | null | null | null | null | null | null | 94.750116 | 43.087432 | null | CO_1193093421576612440256272 | 11930934215766124402562725671718890978671948454787360997347655804427263843260190972008950193820334106437890048207115837903221687103112689269892084767739642 | 4087461737126126823863010759662807543556617993621635335928227732743234334325233046277700971122630632516407205826049342275279675839845722973721075253784457 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79039901,
6.63081299,
1.27846599
],
[
3.74067598,
2.75480199,
1.270701
],
[
0.09576801,
6.778061,
1.09808502
],
[
-0.147907,
2.95606302,
1.23118702
],
[
5.61423422,
2.8359492,
3.66205379
],
[
5.73479721,
-0.83859079,
3.4... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6324"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3185683781851868130401794 | 318568378185186813040179451388406778826903048515422715906059999547394688350883980093764807763189577814750884730398125409427664317829709258991130917293254 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.258955 | [
[
-0.4536002,
-7.18720461,
-18.07883317
],
[
8.32480082,
-11.97585018,
-2.11499083
],
[
18.98862899,
0.63768767,
51.40311175
],
[
-15.58167502,
4.7263851,
26.06304567
],
[
-9.34073112,
-23.18516105,
-15.68187632
],
[
-16.34813704,
... | [] | null | null | null | null | null | null | 69.039083 | 32.775833 | null | CO_9362008463287643704998355 | 9362008463287643704998355248454641157950086011453462739660314093693686527790737576091244138745371043416194526033662021971653980049883718067918677465036174 | 1619884624557378782990628669401246861744600852614180266621712934269358499117477754515972624896796480333997664775186894276510122713175224475064058194493138 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.57881099,
7.14274398,
2.25865498
],
[
4.43633901,
2.28584601,
2.42795201
],
[
1.37930098,
7.012965,
2.09894198
],
[
1.46831801,
2.26113502,
2.27290598
],
[
2.99357899,
4.41523902,
0.210141
],
[
2.922333,
9.23962402,
4.63... | [
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_1055"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3971975485856020755520536 | 3971975485856020755520536293328149006208087660291866915010319301815444822424029947360294624953134817164235896112469109600317733982911328428820843249967149 | 2025-04-16T16:23:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.380087 | [
[
22.96247504,
32.45938509,
48.88617474
],
[
-8.3833951,
-81.83264445,
28.76611319
],
[
-19.37134924,
-5.10261979,
30.31898372
],
[
-8.44706185,
-77.69139749,
46.58387134
],
[
-17.88770039,
-38.17184006,
-2.99207884
],
[
24.99137584... | [] | null | null | null | null | null | null | 108.13367 | 44.312123 | null | CO_1270030373466554736387568 | 12700303734665547363875684984696294914865146670981376885445759619545333406487132147147556625939380116740018510120127413171790400773412857849980197539476616 | 5651197818355802377833201427935619771268845429744121967274557533900813120630857560622065196616708678330112722126322983518461020602980197268029278060708790 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.38759501,
6.74602498,
2.27936602
],
[
4.48829199,
2.41496399,
2.30988198
],
[
1.48785,
6.99157799,
2.20185399
],
[
1.50545498,
2.55523798,
2.30110399
],
[
2.95630702,
4.64268702,
4.64053099
],
[
2.90593797,
9.13361801,
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_241"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3972591385832888971620759 | 3972591385832888971620759717343423940693288449153180110014317989404312485774873212996559091817294102504354378347525046712285354752147865454524526418503496 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.48951 | [
[
37.68493041,
-41.44310037,
-33.07350199
],
[
44.54730236,
67.73240763,
1.78957748
],
[
-12.61345377,
-24.89878638,
3.37405731
],
[
-35.5662108,
27.61923953,
-21.41302552
],
[
-18.44565789,
19.72302702,
6.29197505
],
[
44.07272028,... | [] | null | null | null | null | null | null | 81.088494 | 38.346028 | null | CO_1078526040759830790855548 | 10785260407598307908555486910663165675156332519990197706955638911939667339382341266019384878778230644216353104515511353230090854153248397726700736461593790 | 567556602689222109429204029741680752652911167836570890665619446750891341485478568380655781318647680684592416406865674976467784751391530495066637906679724 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73007,
6.68065598,
1.20233299
],
[
3.72818798,
2.66886498,
1.26994602
],
[
-0.068395,
6.65028999,
1.14933801
],
[
0.07178898,
2.805866,
1.25980201
],
[
5.67418022,
2.86266821,
3.62202481
],
[
5.63577624,
-0.79750277,
3.5... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6218"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3974780816730916956378054 | 3974780816730916956378054268251832638799572389783358918499054080522684812790523710724322985302526053046394774914560197523111722338448455047122694854763822 | 2025-04-16T18:29:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.001898 | [
[
47.6866748,
16.5047568,
-43.24286444
],
[
-23.20105685,
4.52159547,
-14.11604174
],
[
2.705719,
-12.58787506,
-15.51623817
],
[
-35.75035406,
18.50092176,
-61.07019365
],
[
17.66465737,
6.14902602,
-27.71647452
],
[
-0.96874004,
... | [] | null | null | null | null | null | null | 87.372775 | 45.484869 | null | CO_7065426945658290097930869 | 7065426945658290097930869576738358033897948546432332944849263031227199206968019662605456557292136549337859391624685355641714755577273314863889767851836939 | 10744288396791345751103279813472045369469383821093224078441984198315522333642750481969109874172620933152852416676663645942845268955241201436789114307718807 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.68194898,
3.50575102,
3.27959903
],
[
3.84994801,
2.35589003,
5.87414498
],
[
4.222322,
2.40789698,
1.48313101
],
[
1.32881001,
2.43230698,
7.83627098
],
[
1.60136698,
0.69882401,
1.55001499
],
[
3.19848298,
0.07986301,
... | [
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_1975"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3970564224782110079354541 | 3970564224782110079354541311061119839138672506306213943555310117931660561796027639196584829716608530481958273133507490299728162464351421470758517614384919 | 2025-04-16T18:47:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.215178 | [
[
0.28089579,
-10.09297655,
19.31784131
],
[
-1.19231477,
21.45254788,
18.92572497
],
[
-13.25542288,
-20.26083475,
2.03129378
],
[
-10.2611753,
19.22919805,
6.17102942
],
[
-15.62778063,
16.72339212,
15.54862434
],
[
-23.71793876,
... | [] | null | null | null | null | null | null | 46.910166 | 29.868316 | null | CO_1214304687289320541127335 | 12143046872893205411273352936139136426386126916433626730004138995360830109279708856800259825215251516161128513127992269492930755407759154632742516657968487 | 197213324303277684404230095549290352991658264060534087710066578471757517670268180460731566245601504293035917415917356745592921605402287685653292599736360 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76138702,
6.502045,
1.11008401
],
[
3.781374,
2.78687801,
1.19571097
],
[
0.02261,
6.69053799,
1.150855
],
[
-0.02911099,
2.93399903,
1.19792997
],
[
5.74223125,
2.86926123,
3.56823182
],
[
5.93794322,
-0.85974978,
3.730... | [
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_5769"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3970778602003909166063218 | 3970778602003909166063218558141803914631910744186448350077333182284994587677877649700952269850339636449303935292552130718052923179770257825782605805642090 | 2025-04-16T15:44:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,940.881018 | [
[
11.09519394,
-9.11514846,
14.67252275
],
[
-11.09519394,
9.11514846,
-14.67252275
],
[
11.11717639,
9.1161629,
-14.67267676
],
[
-11.11717639,
-9.1161629,
14.67267676
],
[
11.09361269,
-9.52346129,
-14.66519772
],
[
-11.09361269,
... | [] | null | null | null | null | null | null | 40.782235 | 30.793319 | null | CO_1035562235254656291586005 | 10355622352546562915860059186842925940904654534396883916073967865030089917540899469295367385347952466483009786897022486135102033524791994867955865259775008 | 5825048130890362737659612098685587206193380881781433517065365461842937565163918437256512168159698336152027220001318510460048931805708184538050139250431089 | [
[
6.66636917,
0,
0
],
[
0.00002816,
5.24415468,
0
],
[
0,
0,
10.61388667
]
] | [
[
2.4162549,
3.10768125,
3.93767625
],
[
4.25014249,
2.13647361,
6.67621048
],
[
5.74932435,
2.13647543,
1.3692247
],
[
0.91707304,
3.10767966,
9.24466214
],
[
2.41624094,
0.48560403,
1.36926726
],
[
4.25015645,
4.758551,
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_3997"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3976309890347079238925862 | 3976309890347079238925862987269502976591130144670791444790845050114272394220488698496487150629359606342982799981303911863266469080744565282313622917246001 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,905.10436 | [
[
6.30473637,
-25.35029457,
21.75161299
],
[
-6.30473637,
25.35029457,
-21.75161299
],
[
6.28791021,
25.35137894,
-21.76352069
],
[
-6.28791021,
-25.35137894,
21.76352069
],
[
6.30473637,
-25.35029457,
-21.75161299
],
[
-6.30473637,... | [] | null | null | null | null | null | null | 50.472259 | 30.341147 | null | CO_1251502475662094678184986 | 12515024756620946781849860478557355826696726333207456237570700235352737556599716533572922610661427439035902335785372554391516689761622542163486510687687294 | 4251531557403029128532778150010607279041645559826128232124423876326513011777856204107801213463401585839969794986318258859702881653553737173823255888925935 | [
[
6.98338427,
0,
0
],
[
0.00003475,
6.72458174,
0
],
[
0,
0,
11.93337801
]
] | [
[
2.53116155,
3.98498085,
4.42719824
],
[
4.45225748,
2.73960076,
7.50618019
],
[
6.02273198,
2.73960307,
1.53944331
],
[
0.96068711,
3.98497888,
10.39393532
],
[
2.53114424,
0.62269012,
1.53949118
],
[
4.45227485,
6.1018917,
... | [
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_3782"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3975387299232056559957172 | 3975387299232056559957172123748445273496099384056698048840158893242591343457405544723323073887974127267977381314911838288257902886161643450246495417339383 | 2025-04-16T17:55:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.482927 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-53.15234836,
33.15130832,
28.79443426
],
[
53.15234836,
-33.15130832,
-28.79443426
],
[
53.13705447,
-33.15129417,
28.79036942
],
[
-53.13705447,
33.15129417,
-28.79036942
]
] | [] | null | null | null | null | null | null | 68.944186 | 45.958293 | null | CO_2096901166437147708551181 | 2096901166437147708551181575453648671136332001466962019650628026916000222696582344737663108657374379258092906206349489941976112396699602940599371450190062 | 410415081050616715845239652031079041761545597575801522169741235990916609097451810664954837078209144856096267810712851872805451456993473811066227601976798 | [
[
3.13221246,
0,
0
],
[
2.10205203,
4.4347457,
0
],
[
-0.00001373,
-0.00006595,
5.04332562
]
] | [
[
2.61712527,
2.2173399,
2.5216627
],
[
0,
0,
0
],
[
1.97576246,
0.86425383,
0.98286985
],
[
3.25848803,
3.57042599,
4.06045555
],
[
0.64135707,
1.35305946,
3.5045336
],
[
1.4606811,
3.08162021,
1.53879181
]
] | [
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_1270"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9914857081507751001137765 | 9914857081507751001137765231080539111860498059647836856266851170332996618571853505121393127230134505795718361872858980165384729836036884341843915961764809 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.447875 | [
[
-2.0818841,
9.79232339,
13.30925272
],
[
-0.26586749,
-7.51428302,
26.04032171
],
[
-6.77055203,
10.31371069,
-10.00105186
],
[
-4.42576676,
-10.54839583,
13.58963068
],
[
-28.25610869,
-12.26700248,
-0.52469675
],
[
-39.68495748,... | [] | null | null | null | null | null | null | 43.538209 | 23.290788 | null | CO_1129809469725317323812380 | 1129809469725317323812380694172586362123862889911198339829059203079726188039327784619328315223287693958685935002213734374428064852011338751435928563648405 | 11548241484884590959307678596188867580419947787752867497871806428292388998545546881542616951243798084014650236676461982225043254293640790795575738971193982 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80759298,
6.644306,
1.19842899
],
[
3.807343,
2.84665298,
1.20731297
],
[
-0.00754501,
6.63153499,
1.19743001
],
[
-0.00528701,
2.826228,
1.12286301
],
[
5.69792022,
2.90975922,
3.67498582
],
[
5.75599425,
-0.95325577,
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_6049"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9922665671540550177033947 | 9922665671540550177033947129692914135993130876588657838516510053889430975934753286297088254494522811127417194165811417676126466659889358152150199166025731 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.739158 | [
[
10.8986461,
15.77447993,
34.46682836
],
[
6.07674686,
-39.28190597,
37.67469484
],
[
-22.57557076,
8.1343399,
7.36352596
],
[
1.18512933,
-26.79973844,
-25.62056976
],
[
-4.08942532,
-77.6577381,
-39.65655233
],
[
-19.23624335,
... | [] | null | null | null | null | null | null | 87.293126 | 38.761226 | null | CO_6194966171355992576178182 | 6194966171355992576178182136928250018957931890043565052886674751098319251043222544165995988865342035825384655772034307123618159140524442820924413647067133 | 5769519933019680773376149567299923829086139374153733315474833175927713254609424987728790047538630558830214791952068806122963793763217753277768700026799456 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79004102,
6.69859398,
1.09451101
],
[
3.81431502,
2.95492502,
1.11601
],
[
-0.04324198,
6.70717501,
1.258613
],
[
-0.03110599,
2.926859,
1.32894198
],
[
5.66882822,
2.91506824,
3.76813181
],
[
5.67210521,
-1.01333178,
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_5298"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9922255856902729800266013 | 9922255856902729800266013353194182389973189563917288972843228369790910994890910057477824903326969414958839854402678966311534666053053861091062651711382410 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.374681 | [
[
0.55566956,
0.00221093,
-0.45670638
],
[
-0.28450565,
-0.44118854,
-0.16768119
],
[
0.70052856,
-0.00785674,
0.93502459
],
[
-0.28650678,
0.43521374,
-0.16041874
],
[
-0.91565879,
0.00048273,
1.31067151
],
[
0.35002632,
0.0765... | [] | null | null | null | null | null | null | 2.497995 | 0.993855 | null | CO_8367293461178716668204038 | 8367293461178716668204038899636683299740908120854801826495312000214426624473618519073821914431920017834926528129142161827442506547484750749118140374692186 | 33891399868025033376998832097391533643901938439927540099318706499453833407126207473604672479849390321847238325414676105344080290550982057170810214450946 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.91871386,
4.75395149,
6.21134617
],
[
3.80442082,
6.62712003,
1.18387769
],
[
1.81931894,
0.95085656,
5.95150054
],
[
3.80450636,
2.88097561,
1.1838164
],
[
-1.91081024,
4.754045,
6.08025248
],
[
-0.00468644,
6.67283833,
... | [
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_7544"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_9921566499508473034712758 | 9921566499508473034712758205644012654856374376969233617905548147253042377051732818767288215791300583466657771231470263897197371782041515393384132106178382 | 2025-04-16T19:05:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,903.777591 | [
[
-12.06221286,
8.70645766,
31.96332424
],
[
12.06221286,
-8.70645766,
-31.96332424
],
[
-12.02427855,
-8.70731128,
-31.94440634
],
[
12.02427855,
8.70731128,
31.94440634
],
[
-12.06475249,
8.70479259,
-31.95138851
],
[
12.06475249,... | [] | null | null | null | null | null | null | 136.392112 | 69.423453 | null | CO_1286773708025045066814973 | 12867737080250450668149732634612795852204089432033688375999990667822714310502052815571782695738846457207592123909398325564710183143881114127790903908697135 | 4503188629932514417394499291463033189850864862317030102795561897265687625011846105280446301835203415308019309844414773957913770144668570211483404547905748 | [
[
7.65493779,
0,
0
],
[
0.0000241,
3.09030543,
0
],
[
0,
0,
11.84793513
]
] | [
[
2.77456116,
1.8313121,
4.39549945
],
[
4.88040095,
1.25899323,
7.45243579
],
[
6.60189941,
1.25899428,
1.52842083
],
[
1.0530627,
1.83131121,
10.31951451
],
[
2.77454921,
0.28615944,
1.52846833
],
[
4.8804129,
2.804146,
10... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4103"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3202616277472104346065228 | 3202616277472104346065228107675593068709383902967804555394775951829544196792680779800751940789767138500507620396610205301395331173565853169765690696144194 | 2025-04-16T18:22:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,919.487433 | [
[
1.32466415,
-24.46661597,
17.19716956
],
[
-1.32466415,
24.46661597,
-17.19716956
],
[
1.30326239,
24.45889201,
-17.19585444
],
[
-1.30326239,
-24.45889201,
17.19585444
],
[
1.32466415,
-24.46661597,
-17.19716956
],
[
-1.32466415,... | [] | null | null | null | null | null | null | 52.395435 | 33.479429 | null | CO_2489465607599966274988407 | 2489465607599966274988407895352411427034279338718591535517631751405984516521571849275090558476468777218380290934307126844288274495979216597030324311166714 | 8332019360781054463780573049354147357920804264203440761684978355942940175680895069553957943735628594655116729989051717586110956581103365595186426384524197 | [
[
6.36617558,
0,
0
],
[
0.00003489,
6.77553598,
0
],
[
0,
0,
11.39405445
]
] | [
[
2.30745313,
4.01517635,
4.22711302
],
[
4.05875734,
2.76035969,
7.16694176
],
[
5.49042947,
2.76036202,
1.46986884
],
[
0.875781,
4.01517428,
9.92418606
],
[
2.30743582,
0.62740849,
1.46991453
],
[
4.05877466,
6.14812774,
... | [
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_4572"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3200562407221427906655196 | 3200562407221427906655196162952363647490536439975809521198196553841767046477684101519137684345515132981704336412672021915671567006993814400082792710770153 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.07449 | [
[
-20.1513843,
21.21613482,
-58.22711593
],
[
-1.07883431,
37.07470365,
-4.38077355
],
[
95.39484251,
17.66239066,
45.04747023
],
[
-1.1091282,
26.95852721,
-24.86018758
],
[
-15.48464275,
66.6536574,
124.10071732
],
[
93.41675598,
... | [] | null | null | null | null | null | null | 141.716168 | 78.142814 | null | CO_8789169086403714882553621 | 8789169086403714882553621920567114913697356110346503795499081817353801954528704278281048973638110509737753794119528613177261577794527276209396320110196462 | 4846874605740717540546386473669863409435403416193760104206017175107365612802741805633486235825629325270120818309877767944628158219689112162531059638550454 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.620812,
6.58576201,
2.55996099
],
[
4.21846599,
2.365647,
2.300863
],
[
1.59557302,
7.52110799,
1.981923
],
[
1.42695101,
2.29718501,
2.49371398
],
[
2.93832002,
4.73733,
4.40278599
],
[
2.91904199,
9.27549499,
0.1516680... | [
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_520"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3203421330888452866166199 | 3203421330888452866166199509624743527791355423810628976671984150964180772548037132881083705927100702270694790815068173338462736780011433103424977659265573 | 2025-04-16T16:26:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,932.240553 | [
[
12.60084619,
1.68515025,
35.72534217
],
[
-12.60084619,
-1.68515025,
-35.72534217
],
[
12.57699568,
-1.69469328,
-35.73318504
],
[
-12.57699568,
1.69469328,
35.73318504
],
[
12.60084619,
1.68515025,
-35.72534217
],
[
-12.60084619,... | [] | null | null | null | null | null | null | 54.553193 | 46.79423 | null | CO_4118318021610691255500896 | 4118318021610691255500896553100066413681794872916103367482959622651613680456601104131269880964765647901289203122729657005664699162027564558669542906083981 | 5345262432077709626983306704471178572616182207866667112465275351286073768810464389182127767482295436923751255736373624678061694066179100977481363052041259 | [
[
7.21370535,
0,
0
],
[
0.00002722,
4.60653818,
0
],
[
0,
0,
11.01734069
]
] | [
[
2.61463715,
2.72983024,
4.08735484
],
[
4.59909494,
1.87670788,
6.92998597
],
[
6.22136572,
1.87670943,
1.42127155
],
[
0.99236644,
2.72982887,
9.59606932
],
[
2.61462378,
0.42656121,
1.42131575
],
[
4.59910832,
4.17997703,
... | [
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_3876"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3203069665067362733536299 | 3203069665067362733536299863826563787082933091944310203348307982678444867915289778352089311295978997591095621759107501686038488759504546443895634273650612 | 2025-04-16T17:03:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,922.938271 | [
[
13.25133709,
-19.17307348,
28.91430232
],
[
-13.25133709,
19.17307348,
-28.91430232
],
[
13.24445261,
19.16439087,
-28.91026551
],
[
-13.24445261,
-19.16439087,
28.91026551
],
[
13.25133709,
-19.17307348,
-28.91430232
],
[
-13.251... | [] | null | null | null | null | null | null | 53.523985 | 42.942501 | null | CO_7476060286506295327371206 | 7476060286506295327371206111442905731364492492315253292409592016283599166311614700326800011097172526030704805965398042162800323919817464566983661309803648 | 1171366321218575356023680443759844986269371419902926163555815259181212353700056033565097003776032183483539739808009780575164751700472351365170571579876697 | [
[
7.14253839,
0,
0
],
[
0.00003018,
5.61873715,
0
],
[
0,
0,
11.37202143
]
] | [
[
2.58884453,
3.32965848,
4.21893884
],
[
4.5537241,
2.28907887,
7.15308265
],
[
6.15999037,
2.28908082,
1.46702647
],
[
0.98257826,
3.32965678,
9.90499515
],
[
2.58882957,
0.52029003,
1.46707206
],
[
4.55373906,
5.09844751,
... | [
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_3920"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3205699039531647247392463 | 320569903953164724739246349784792156475834560331115943249566387238586574263883642495443002087730200515279096008905437623687775326335192954994381526747254 | 2025-04-16T15:44:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.471443 | [
[
19.69257203,
-3.56243357,
-17.52084084
],
[
2.97739339,
32.39303883,
12.65439629
],
[
20.52952188,
-0.82095636,
0.5346387
],
[
0.80982527,
-47.67592848,
44.40142893
],
[
-16.13207619,
29.25971113,
27.52419451
],
[
-13.3084342,
... | [] | null | null | null | null | null | null | 95.790023 | 36.159702 | null | CO_7569875499936383276142195 | 7569875499936383276142195580930643751967363884798300696499045754189686319380552053810820009847547756585698528986441043806865152475783332334992952785096518 | 11152736604274518892365028803997424148838880027535615533021580045879786649489426808347329673140427702750568395826281752109702136387137471693948648684683838 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.42760002,
7.13259198,
6.95252799
],
[
4.437564,
6.75445102,
2.37838302
],
[
4.42701998,
2.214129,
7.02599499
],
[
4.30245801,
2.71287099,
2.04386902
],
[
1.46565699,
6.863042,
6.96094302
],
[
1.51777899,
7.03923601,
2.22... | [
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_7379"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3205257957379380933378803 | 3205257957379380933378803874784231698628996703740374663261303653104910892846894829430638092522523093432802235633329270854190723811534591759398100079486785 | 2025-04-16T17:26:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.714583 | [
[
11.8093233,
-16.02538932,
-24.93427193
],
[
-8.97399048,
27.00066595,
23.87092063
],
[
-16.40896292,
-10.81681003,
-1.87547131
],
[
18.04947671,
33.8799691,
-4.58464643
],
[
-11.62513106,
2.58762784,
17.91193567
],
[
15.06137182,
... | [] | null | null | null | null | null | null | 69.219052 | 36.145902 | null | CO_1318301067625467475977874 | 13183010676254674759778745526420999126892935724655997121405492749194385732098297741688655096334358510070758460425508246103359972991055032881112277313692953 | 11148475803211144856045661274299545673845233913970863919243857870261334176673915415113239486632191098890242453654274846136716779387089104773039284612350124 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.86035301,
6.87245098,
1.18797202
],
[
3.756497,
2.92496401,
1.34805603
],
[
0.02100701,
6.57629799,
1.10581202
],
[
-0.115544,
2.68058303,
1.17885499
],
[
5.69141721,
2.6815012,
3.69006282
],
[
5.65626624,
-1.08453078,
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_6255"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3205238701664371024907260 | 320523870166437102490726009827228292787005591352333129145322979326484042640288755025730637061971381057147009712847742682211362992036967243733856097980947 | 2025-04-16T18:27:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.335497 | [
[
45.44306364,
2.05972668,
-3.30307967
],
[
4.57374609,
-2.28002707,
-13.25849423
],
[
-28.50202261,
-15.14772743,
44.05373925
],
[
-20.22625888,
-0.41059369,
14.98138967
],
[
41.10093788,
-8.00574025,
22.37922592
],
[
33.33852293,
... | [] | null | null | null | null | null | null | 97.801602 | 44.885244 | null | CO_1316991080148193432995175 | 13169910801481934329951752618846474496276269743716154385865133457830747264499767496487790824195673050625331377291915994856564375646879404081901757069423170 | 11480202665481821961096192157011470856733202558983198399910192996148597743615325726502916777884741998435855494159351498996780166849610087744676546429092800 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.698567,
3.42889099,
3.274659
],
[
3.85932498,
2.34264001,
5.95184301
],
[
4.28884699,
2.57776002,
1.49553503
],
[
1.25070397,
2.403724,
7.81712202
],
[
1.49393601,
0.70688,
1.40222002
],
[
3.090866,
0.00953699,
7.9834669... | [
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_1990"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3205549761634884943677168 | 3205549761634884943677168205203898282745223785714081311225850877033253229587253438464373010891788541420805825648524952303615590070362358851216944060483150 | 2025-04-16T18:33:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.423016 | [
[
-0.01841422,
0.01841422,
0
],
[
0.01841422,
-0.01841422,
0
],
[
-0.00847254,
-0.04651161,
-25.11609243
],
[
0.00847254,
0.04651161,
25.11609243
],
[
-0.04651161,
-0.00847254,
-25.11609243
],
[
0.04651161,
0.00847254,
25.11... | [] | null | null | null | null | null | null | 25.116137 | 16.752772 | null | CO_3576042701350012222578000 | 3576042701350012222578000562297338068249103437974603614499433074528295195471402594172694844777391256497081681576086468513660536329112872739446636139304054 | 4491360658297228214981974625104458998939775935006649831271272167459500423372955900609583963867748780202116108069840875016998534911454973128834624759228118 | [
[
4.12641581,
0,
0
],
[
-0.00000919,
4.12641581,
0
],
[
-2.06324027,
-2.06324486,
5.2662243
]
] | [
[
-0.00018172,
3.09496815,
1.31655593
],
[
2.06334796,
-1.03179731,
3.94966802
],
[
0.00004122,
1.03159694,
0.85782485
],
[
2.06312491,
1.03157378,
4.40839917
],
[
-0.00002331,
-1.03157903,
3.49093694
],
[
2.06318938,
3.09474969... | [
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_7220"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3216108732192134442924499 | 3216108732192134442924499455669418170440270298661361470161206770801874297392073042174964613092918920231480972885449945814266671400504872474719024982655450 | 2025-04-16T18:16:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.238508 | [
[
-32.78771604,
19.29552308,
-2.29490843
],
[
-3.34450492,
-57.93250043,
-26.08516825
],
[
-37.75508272,
44.88703734,
-82.81589496
],
[
31.44954879,
17.45106649,
-52.93589593
],
[
19.31686198,
-61.67622986,
-103.00223964
],
[
-53.71... | [] | null | null | null | null | null | null | 121.599999 | 59.53549 | null | CO_2101665490552333632521572 | 2101665490552333632521572084235085450734593507447892703362542292312421301219647792358539928237675724603341278320668844560191176278042594356304245965503080 | 7509817634594715658360641134966210220388441736349776090122567080033038482414496937158751300218164170688375925948366970736823842933009905981435253257214417 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89902702,
3.42793498,
3.266581
],
[
3.65567302,
2.54162701,
6.12844602
],
[
4.42530402,
2.22853299,
1.670847
],
[
0.83666098,
2.57880499,
7.89999202
],
[
1.82765699,
0.65692,
1.12210798
],
[
3.426664,
5.36545001,
7.54907... | [
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_2272"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3216600065365941323545679 | 3216600065365941323545679915446670872978508343113014413926074132486995378654904357578660705924079957976145986650423889132532522289310215560931070419954480 | 2025-04-16T19:57:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,906.928548 | [
[
-34.15232215,
79.70166721,
-122.33763502
],
[
34.15232215,
-79.70166721,
122.33763502
],
[
-34.03705064,
-79.71195175,
122.4365982
],
[
34.03705064,
79.71195175,
-122.4365982
],
[
-34.15232215,
79.70166721,
122.33763502
],
[
34.15... | [] | null | null | null | null | null | null | 231.714957 | 173.718258 | null | CO_1213348806472820611910579 | 12133488064728206119105792684453521305704751483211470205003988207278705537710779394942695790379241379991061935142229255659758389698444457700388596538143337 | 12454706295462708693974868873024254192349722413316066494784040053493284132942893531030433092035891469718663929670527018709968196210418656862905332986570430 | [
[
6.12291512,
0,
0
],
[
0.00002182,
3.50895644,
0
],
[
0,
0,
9.26345881
]
] | [
[
2.21927525,
2.07940427,
3.43667727
],
[
3.90366184,
1.42955197,
5.82678192
],
[
5.28062782,
1.42955311,
1.19501534
],
[
0.84230926,
2.07940323,
8.06844395
],
[
2.21926443,
0.3249261,
1.19505247
],
[
3.90367265,
3.18403024,
... | [
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_4354"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3216166253271153684651969 | 3216166253271153684651969659304542621144768093873463115865536387590361233990892738408566074507380580758390237897185195828876710848554693137510985385534484 | 2025-04-16T18:47:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.68389 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.64748888,
74.83669153
],
[
0,
-1.64748888,
-74.83669153
],
[
0,
-1.6272066,
74.81410744
],
[
0,
1.6272066,
-74.81410744
]
] | [] | null | null | null | null | null | null | 74.854824 | 49.895542 | null | CO_1281744339391573310319228 | 12817443393915733103192284617215357220731348547089987590634318461162756118696235581395094946051453347084259518032255263248386578808558315186168588579201704 | 7505268252291738770772516870931121064690412902195180654911732429920446121130199770251479880811028341710591684434416175015858171170965410991070076722952077 | [
[
4.62451905,
0,
0
],
[
0,
2.74845567,
0
],
[
0,
-0.00010972,
6.2660716
]
] | [
[
2.31225953,
1.37417281,
3.13303551
],
[
0,
0,
0
],
[
2.31225953,
0.53561208,
1.22116497
],
[
2.31225953,
2.21273353,
5.04490606
],
[
0,
0.83851732,
4.35420186
],
[
0,
1.90982829,
1.91186917
]
] | [
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_1831"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3211310087673147216904088 | 3211310087673147216904088630967800896082694225603567627121557607342646591940718110454478850295120978126377734640565486822814570060285665731809754876201082 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.843631 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
15.19402923,
28.1458955
],
[
0,
-15.19402923,
-28.1458955
],
[
0,
-15.17562182,
28.15275195
],
[
0,
15.17562182,
-28.15275195
]
] | [] | null | null | null | null | null | null | 31.985152 | 21.322533 | null | CO_1057544344179010726752154 | 10575443441790107267521544183111584308970977740474225507705489483039629042544536344483544859958747142793489411870287545452018660905497928719757976158943455 | 6989345922703600305615879472409393134711823959622043463677870829116300211945405325123790886958641222724770469068693624661387807534521283871093147920738612 | [
[
3.91619296,
0,
0
],
[
0,
4.09072483,
0
],
[
0,
-0.00007149,
5.32646414
]
] | [
[
1.95809631,
2.04532661,
2.66323201
],
[
0,
0,
0
],
[
1.95809631,
0.79720807,
1.03804939
],
[
1.95809631,
3.29344514,
4.28841458
],
[
0,
1.24808993,
3.70128257
],
[
0,
2.84256329,
1.62518146
]
] | [
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_1493"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3211392175507076959924888 | 3211392175507076959924888917379883478653714563166613486139470284359171426823241692619808327242560168267606705271342552337498456386501786406614606400745603 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,932.621931 | [
[
3.63993894,
14.93256237,
28.25705319
],
[
-3.63993894,
-14.93256237,
-28.25705319
],
[
3.63630078,
-14.92868638,
-28.25725592
],
[
-3.63630078,
14.92868638,
28.25725592
],
[
3.63993894,
14.93256237,
-28.25705319
],
[
-3.63993894,
... | [] | null | null | null | null | null | null | 54.65799 | 41.845703 | null | CO_1309105348409539126076843 | 13091053484095391260768432218879815572748519830354215200313854203287268421485848148285000699950810188174775795837429872334263703681688484851383995123257022 | 2020790116261682466575895515943235426497575538603989319140195312870993339083391264879112777667258428997234404328838549530707866548494426260355516901916900 | [
[
7.09854445,
0,
0
],
[
0.00002498,
4.06807587,
0
],
[
0,
0,
10.73950444
]
] | [
[
2.57289584,
2.41073812,
3.9842797
],
[
4.52567376,
1.65733808,
6.75522519
],
[
6.12204641,
1.65733952,
1.38542987
],
[
0.97652319,
2.41073679,
9.35407513
],
[
2.57288346,
0.37670024,
1.38547292
],
[
4.52568614,
3.69137607,
... | [
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_4328"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3209527427996113953051247 | 3209527427996113953051247806641320647895481029623734821562708089616318970971596837829862425021620630004684257944709494378972882858212614005467528113944319 | 2025-04-16T17:06:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.891332 | [
[
32.94441281,
6.46999683,
0.64607613
],
[
21.25319427,
-17.4982777,
17.78264349
],
[
15.04356605,
-15.85731629,
-37.28576876
],
[
15.94312631,
-22.60578112,
36.61602417
],
[
-33.7630113,
-22.19341025,
-34.61951634
],
[
-16.8509493,... | [] | null | null | null | null | null | null | 62.412898 | 32.923076 | null | CO_9552325863933120698127427 | 9552325863933120698127427485192346481735193934007877643811054636689015739379936747646734966984141482495593150008830760467563707614093512892006119604166891 | 1941316590185181537989466936816550992481681932926653991282972044193882147721298359249081960117275134356539572008682048937893709827809654198859735236989264 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.38236198,
6.96433002,
6.91369199
],
[
4.44967798,
6.952092,
2.36588798
],
[
4.44124601,
2.28358298,
7.08842499
],
[
4.30089799,
2.63162302,
2.06965699
],
[
1.46194598,
7.00136099,
7.11742502
],
[
1.52069799,
7.10757899,
... | [
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_7388"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3213757703591220026763229 | 3213757703591220026763229868079376528731710460376913255051649864586421345405245024177582348986918487144318978338455226577649787921165207015565581412618483 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,938.265037 | [
[
-19.54640444,
65.36005695,
-121.21486384
],
[
19.54640444,
-65.36005695,
121.21486384
],
[
-19.42983168,
-65.3635479,
121.04060621
],
[
19.42983168,
65.3635479,
-121.04060621
],
[
-19.53467171,
65.36269455,
120.96292586
],
[
19.53... | [] | null | null | null | null | null | null | 139.143595 | 111.152891 | null | CO_1799583244523396411130319 | 1799583244523396411130319220045725852330168497804572499226302252925275749335959306666920328721535715741978304019269449450619400939586610344823096546667003 | 391961660001830864317193279338342139460832349066981335154509082245896237990255164427042778725164239616158638501922592340023512515823793844934272128980950 | [
[
5.4759461,
0,
0
],
[
0.00002313,
4.30769848,
0
],
[
0,
0,
8.71854976
]
] | [
[
1.98478081,
2.55273817,
3.23451978
],
[
3.49118848,
1.75496046,
5.48403003
],
[
4.72265929,
1.75496196,
1.12472029
],
[
0.75331,
2.55273686,
7.59382962
],
[
1.98476934,
0.39888902,
1.12475525
],
[
3.49119994,
3.90880975,
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_3919"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3217807767812365993435551 | 3217807767812365993435551680114954704295757744849831997524165889472967191700318914334614989564951350428266463204421814809487288830454734737871247150613793 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.227203 | [
[
-36.64998425,
-38.54839667,
58.65839054
],
[
30.98925322,
33.07553795,
-46.03206362
],
[
27.10474351,
-6.80185356,
-21.44230524
],
[
-15.04761701,
15.88989131,
-14.35931806
],
[
-35.14091779,
29.52962278,
-27.12705467
],
[
15.0903... | [] | null | null | null | null | null | null | 90.437822 | 52.810446 | null | CO_2535878191813525805168323 | 2535878191813525805168323526902820229876012603718116498294213553398914299411711519244053439122695197042266550319062920051879123126790970225788680398755117 | 8040457515392200323368509671014221135528752143413035445649432836958314707945614623677799159360169416237235306417356059087612282895742367957545395077605671 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89715802,
3.20775501,
3.43129102
],
[
3.35401098,
2.23352202,
5.76579101
],
[
4.35687701,
2.05048998,
1.56030098
],
[
0.80194299,
3.38106898,
7.79629101
],
[
2.14454902,
0.201382,
1.30453098
],
[
3.15597698,
5.27998598,
... | [
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_2513"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3192309989781327512005375 | 3192309989781327512005375881416533827607386643066901446087646791873205253495815740918759669654062634501445781740038412081608107487391401811448934158521457 | 2025-04-16T15:23:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,038.238086 | [
[
2.34221053,
13.21671931,
3.20899304
],
[
-24.56413804,
-26.59797118,
27.31785874
],
[
-16.30103059,
10.54058072,
-0.49512341
],
[
-22.2548522,
-7.75142372,
0.94690426
],
[
11.49302631,
13.7013062,
-6.03460813
],
[
21.2674808,
... | [] | null | null | null | null | null | null | 67.714505 | 29.986024 | null | CO_6609746660422681590921617 | 6609746660422681590921617568058297445379013188134704715507694486289547381326880010496948666422685456827310035115321375986097822653852718756736415744556264 | 11179580744851169061597380902678169558773151295967539271174793160929985388264856647876527631576353068132749757812720918000334784254881609141240394807867253 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.89209146,
4.83109142,
6.1609836
],
[
3.792548,
6.89856302,
1.25995902
],
[
1.99227244,
0.85522045,
6.05321861
],
[
3.78574701,
2.819024,
1.26816598
],
[
-1.89219756,
4.63486345,
6.10948761
],
[
-0.05757401,
6.64912998,
1... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7682"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3192722290448446666672104 | 3192722290448446666672104749222416988368071070787452111341990838168002728842786149303884134761983647369823156896378831598938894134550905272607166082975921 | 2025-04-16T20:29:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.999922 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
5.68440684,
-3.00616944,
-9.16556408
],
[
-5.68440684,
3.00616944,
9.16556408
],
[
-5.69218657,
3.00278325,
-9.15952614
],
[
5.69218657,
-3.00278325,
9.15952614
]
] | [] | null | null | null | null | null | null | 11.196299 | 7.463567 | null | CO_7770271860916591985364647 | 7770271860916591985364647104540562034559504340123241896199718086250281775469397655248988260395975926020265800130396998496486536386190738515217225987788054 | 5481666905437379231161754760162416037969083529997135728125141239847118814618319259720891319632754431601940913764385770531775659689146071215872127842668408 | [
[
3.18424463,
0,
0
],
[
1.2281193,
4.83571902,
0
],
[
-0.0000079,
-0.00006538,
5.02928894
]
] | [
[
2.20617789,
2.41782672,
2.51464453
],
[
0,
0,
0
],
[
1.83146305,
0.94239761,
0.98013437
],
[
2.58089268,
3.89325584,
4.04915469
],
[
0.37471149,
1.47540265,
3.4947799
],
[
0.85339979,
3.36025089,
1.53450915
]
] | [
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_1104"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3193138205157063974895133 | 3193138205157063974895133121401521727011341591762615975541522690397116676805278569839343096267546919948192766983628723723909426882269196071743498326090611 | 2025-04-16T20:52:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.336846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
13.73234188,
26.4026688
],
[
0,
-13.73234188,
-26.4026688
],
[
0,
-13.72383424,
26.40989587
],
[
0,
13.72383424,
-26.40989587
]
] | [] | null | null | null | null | null | null | 29.762833 | 19.841059 | null | CO_1703796734932780738688637 | 1703796734932780738688637650162170730621092327482924136551270624701749762522122071348438418813174663333294743769187244879811587355761964396085076001900736 | 11916941598569348654356885484318667330188054603396839058737581019336049629414211902617985163529473668394586344780852332109012817034712720293320335353129399 | [
[
3.88059121,
0,
0
],
[
0,
4.05353642,
0
],
[
0,
-0.00007084,
5.27804174
]
] | [
[
1.94029543,
2.02673273,
2.63902081
],
[
0,
0,
0
],
[
1.94029543,
0.78996073,
1.02861257
],
[
1.94029543,
3.26350473,
4.249429
],
[
0,
1.23674366,
3.66763454
],
[
0,
2.8167218,
1.61040708
]
] | [
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_1472"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3194405619015983975154378 | 3194405619015983975154378071375869375109395896226653540177191906989610988299931621232919776990161789693313012916553754579617827046520427070462331446861376 | 2025-04-16T18:25:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.828268 | [
[
13.55654517,
-28.26748468,
104.79255183
],
[
-18.67125443,
6.55044049,
-76.65810933
],
[
-28.87160384,
46.50889173,
-112.54366751
],
[
-25.56642536,
-50.74134989,
86.3523022
],
[
41.23803101,
13.6338685,
-59.22255387
],
[
19.51750... | [] | null | null | null | null | null | null | 125.150803 | 58.296897 | null | CO_5326935982835348560994415 | 5326935982835348560994415554023591752589699451154595641731620437159031773183121790427406852289642896578246273308461945660480589077086648830076872040929064 | 1077234868606418627902226032181474354988230840957424600680620805510753760345250720841877430078347135904354728923251936770432787649610012352639918948231176 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.932457,
3.077736,
3.23774798
],
[
3.30479702,
2.28223898,
5.938126
],
[
4.56123098,
1.864199,
1.628409
],
[
0.918316,
3.51058299,
7.71628401
],
[
2.03107399,
0.11941398,
1.35744501
],
[
3.14978401,
5.48223001,
7.71102399... | [
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_2860"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_3197939363442897049757820 | 3197939363442897049757820795280927846084712715280688237557980804428574776909595051879681605919968837002650319872808606179060806661456365729995172037682426 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.503424 | [
[
-0.00596093,
0.00596093,
0
],
[
0.00596093,
-0.00596093,
0
],
[
-0.0068355,
-0.00533833,
-4.92009969
],
[
0.0068355,
0.00533833,
4.92009969
],
[
-0.00533833,
-0.0068355,
-4.92009969
],
[
0.00533833,
0.0068355,
4.92009969
... | [] | null | null | null | null | null | null | 4.920107 | 3.282882 | null | CO_1106236907718927921908994 | 11062369077189279219089940044563785593436182014188559646280537898740969089234862270892460746235070716345622006162782360952659812235246751014695436607339449 | 10341394537926407201282959461908151579192319841201412080693649743854577513907507531336314549844695273496567467220772435700380630797429523297789251065694442 | [
[
3.82693845,
0,
0
],
[
0.38173062,
3.80785237,
0
],
[
-2.10436848,
-1.90395689,
4.89015682
]
] | [
[
0.28615132,
2.85603413,
1.22253896
],
[
1.81814893,
-0.95213896,
3.66761727
],
[
0.095473,
0.95195707,
0.7965665
],
[
2.00882715,
0.951938,
4.09358983
],
[
-0.09545182,
-0.95193791,
3.2416448
],
[
2.19975191,
2.85583293,
1... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6430"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |