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_4681721868226783265621225 | 4681721868226783265621225631413113875459224571375816774411295006124432435375875552227910774347680206313487552634554902785324225897295711096082555978271416 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.507668 | [
[
40.38142121,
-48.83050514,
24.4260095
],
[
-40.38142121,
48.83050514,
-24.4260095
],
[
-74.31694834,
-9.78684519,
31.30308051
],
[
74.31694834,
9.78684519,
-31.30308051
],
[
40.38142121,
-48.83050514,
-24.4260095
],
[
-40.38142121... | [] | null | null | null | null | null | null | 81.232223 | 42.887283 | null | CO_4810950193085986120827853 | 4810950193085986120827853201500642572037151390461264565639222232468702572987329564518493652895593617727711950428835657718086897500953919862096831440744219 | 9345943450480348939198800988886438831091555434602643645466011119586060071696339441648700235667339277921436341018096599613635580751814255062721030486357879 | [
[
5.13779402,
0,
0
],
[
1.34603656,
5.29990851,
0
],
[
0,
0,
9.26934022
]
] | [
[
2.6598633,
3.14072103,
3.43885928
],
[
3.82396744,
2.15918783,
5.83048145
],
[
4.97939259,
2.15918966,
1.19577408
],
[
1.50443817,
3.1407194,
8.07356676
],
[
1.98684513,
0.49076681,
1.19581124
],
[
4.49698563,
4.80914225,
... | [
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_3398"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4688681625130954524666244 | 4688681625130954524666244898695669463679593114081553062419064806084508163785946549569195142380360380008342261026781749682632514798716753096245725908439541 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.81625 | [
[
20.8472042,
-20.29156974,
24.50381556
],
[
35.58295288,
22.41919591,
-35.26728556
],
[
-11.55943542,
-14.91044686,
-13.08337617
],
[
-26.49906405,
-0.46188389,
-1.31659053
],
[
8.06609048,
10.84785958,
17.06479216
],
[
22.49265032... | [] | null | null | null | null | null | null | 71.745267 | 36.006002 | null | CO_8226534120265991767424937 | 8226534120265991767424937020348402286149587758773030464224747991421290527112419804431328009669019701147500517286015924237500091374847180509916642158181400 | 13265325035483265900666267937995921913039709135508499401902803657497205745398734206058624352834580961740447917163765593676085728045974700465402715951117467 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.69013998,
6.65117398,
1.36968398
],
[
3.76718802,
2.86552598,
1.32772101
],
[
0.07303101,
6.67159599,
1.11856302
],
[
0.27077402,
2.86364899,
1.00641099
],
[
5.83401921,
2.92900423,
3.38036279
],
[
5.86794021,
-0.9255698,
... | [
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_5535"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4689854683570939598156615 | 4689854683570939598156615534575238675132410518952617126169895315199911193268248713890183078916615437348782703834262749669357638959290306104812978287587145 | 2025-04-16T16:47:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.274381 | [
[
28.04840853,
84.27887649,
46.23103245
],
[
11.46059142,
-66.40845696,
42.71550206
],
[
-19.29108055,
78.916133,
40.65225613
],
[
-2.80675297,
-54.29806744,
41.76903863
],
[
-39.01586352,
-44.41005548,
-6.99467943
],
[
-24.43845572... | [] | null | null | null | null | null | null | 100.134662 | 48.367651 | null | CO_9259214267565542541750839 | 9259214267565542541750839601543985469764095633265932444862925676807685036469452212160418527400975854650628980115246978109209757849037075227395868676753755 | 10612912597711960647157949517079373067797906735127375644666353947266539414838082926526108564228829702226045211913864687447004972767831360517435064137983677 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.448776,
6.62650601,
2.27932797
],
[
4.46703399,
2.48810999,
2.29713802
],
[
1.474876,
6.76185299,
1.99213401
],
[
1.54244998,
2.469083,
2.28803299
],
[
2.98049497,
4.68862701,
4.52207202
],
[
2.98961503,
9.24930701,
0.24... | [
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_317"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4696976471682433771005565 | 4696976471682433771005565582797756907106799992384140721883454839865193839076476246417216649253257933146218304392755775028782348216289217589143257449409407 | 2025-04-16T20:50:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.233139 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-20.34592421,
-3.68666035
],
[
0,
20.34592421,
3.68666035
],
[
0,
20.3478203,
-3.68586986
],
[
0,
-20.3478203,
3.68586986
]
] | [] | null | null | null | null | null | null | 20.678961 | 13.785399 | null | CO_2509603892289649172412718 | 2509603892289649172412718293824092572613801227171065405105716244710416674433443883225934352024560713130455819739068665366605913701493504144664352216338564 | 4231747702350407311237525050100605651425621540006111683052459396343391144725556407724375356022341052007748212763643787129650735166592938070988969312137837 | [
[
3.67143081,
0,
0
],
[
0,
3.45154874,
0
],
[
0,
-0.00006798,
4.90886927
]
] | [
[
1.83571525,
1.72574049,
2.45443474
],
[
0,
0,
0
],
[
1.83571525,
0.67264281,
0.95666637
],
[
1.83571525,
2.77883817,
3.95220315
],
[
0,
1.05307054,
3.41110207
],
[
0,
2.39841044,
1.49776741
]
] | [
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_1540"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1021143809693517353525123 | 10211438096935173535251237549474128697993970396624697718956659577327978676288759612310568367228435512317807209439005701207981257241244257540961935937058755 | 2025-04-16T17:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.724372 | [
[
-7.64095856,
6.87597275,
16.28926276
],
[
-29.47513524,
-5.04563479,
17.7521115
],
[
15.86573305,
14.21439593,
1.13686885
],
[
34.92801237,
-19.57156327,
36.6689095
],
[
-20.95621411,
3.16864508,
-10.73577153
],
[
-30.04865956,
... | [] | null | null | null | null | null | null | 70.023484 | 38.126047 | null | CO_1114664980010510923925482 | 11146649800105109239254822450638008037210011081163311294549359174957222506596021896102900668881478643707218295356545508511566010315371194083765443996442806 | 8362107824361645389142932011420685314153645246442564733575581974579573939967889067739501816514064797176453171482006818265234744895332875216467348492732285 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.827763,
6.82479899,
1.24342398
],
[
3.93356299,
3.01923302,
1.17473799
],
[
-0.083696,
6.537191,
1.28706099
],
[
0.005295,
2.827609,
1.00087998
],
[
5.69282424,
2.72621525,
3.62482379
],
[
5.6342222,
-1.22460776,
3.72724... | [
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_6283"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1021396683107481711827277 | 1021396683107481711827277000260446515876445618615554313494763352675169155042717710919224040154288356103566623021238570390289375804075351176574786796122104 | 2025-04-16T19:04:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.283933 | [
[
-28.67009537,
-42.10405787,
27.53149152
],
[
-13.45756103,
39.45436548,
50.36078451
],
[
17.303402,
76.33199638,
28.51606423
],
[
-11.90571174,
-77.32203313,
-32.31999014
],
[
-38.81329162,
-1.16344784,
-60.15614414
],
[
25.134345... | [] | null | null | null | null | null | null | 99.764679 | 57.610576 | null | CO_1060573574209446549070385 | 10605735742094465490703858820115666133201998239687018333740262339062929344282386386391290771739158058500896345503186844820264697814697019257036645858111332 | 4161985437074629769138583580776280335066291183471846831721054599745653312875612541994147853830520499282206636570017241300211321005912118763886464141411190 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.91783299,
6.65323899,
1.06237598
],
[
3.899945,
2.592716,
1.17628001
],
[
-0.09671201,
6.71690102,
1.17312802
],
[
-0.08409399,
2.98641001,
1.30533502
],
[
5.60327724,
2.92227722,
3.7905838
],
[
5.70176924,
-0.80212079,
... | [
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_4771"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1021502943206715647535394 | 10215029432067156475353941012351690161079640675475164813657721614702691050151809417385068909747315387248654718911280028229338079168254701333719863057267385 | 2025-04-16T17:06:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.173848 | [
[
-7.59234106,
26.52715436,
4.52489077
],
[
7.11665365,
-2.1232884,
41.49114425
],
[
7.53152906,
-7.77402876,
-13.62097438
],
[
-12.22602486,
-31.05937044,
-14.09707459
],
[
45.9028694,
-21.45633979,
-19.64920851
],
[
1.15396087,
... | [] | null | null | null | null | null | null | 77.857799 | 37.598633 | null | CO_5137761129081491644460291 | 5137761129081491644460291472770379275466317224803264710013582486589109660488645054667364020551618887585141821007701608675355278090207452225697274618674785 | 10278430262261468294863071565923370226023116287260914521098998478798026932209630644201246963233054724378760324123599064734917446000568474905472650597127750 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42593798,
7.08901402,
2.12650502
],
[
4.50939097,
2.31529599,
2.20107298
],
[
1.284941,
7.00272701,
2.31447101
],
[
1.57917498,
2.32928702,
2.51461902
],
[
2.92277999,
4.56997399,
0.24184099
],
[
3.00758499,
0.11895799,
... | [
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_1008"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1021529258694834637204970 | 10215292586948346372049706835990446907595468450675648025163134152093922932624285496748227911585023792453584824478822529749695939625943076811617826893118916 | 2025-04-16T16:32:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.572312 | [
[
44.03759882,
34.06887,
-16.1505187
],
[
-7.36861939,
-8.63203071,
35.0559614
],
[
-29.35230767,
30.22212643,
22.81716814
],
[
-1.94342685,
-22.10917441,
-19.94162016
],
[
-46.38052283,
-0.05040855,
-3.0076247
],
[
-2.85972211,
... | [] | null | null | null | null | null | null | 95.309037 | 41.60581 | null | CO_7333055291418702267195056 | 7333055291418702267195056203082432191093815765737221543180308209479230364820467176815669318186988672076497009600414497426262406164603918017153326735477482 | 6511108922756466070128545315941272624335085510533943213155374682186942812617895139121873389698692651966952831372372795854308056562626449507320980673054590 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87176202,
6.52902399,
1.18654197
],
[
3.71192297,
2.80395901,
1.09177098
],
[
0.23189902,
6.66812702,
1.04194799
],
[
-0.14757298,
2.85456402,
1.24911898
],
[
5.64152723,
2.78422721,
3.59857681
],
[
6.1478672,
-0.69389579,
... | [
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_5931"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062473014395599132547032 | 10624730143955991325470326901148529321310365574282409786584963800006014142468714569184836233512887060360151312505375413994914107708053815052658201514787313 | 2025-04-16T16:08:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.045901 | [
[
28.60021625,
15.08129028,
1.12843114
],
[
20.19475462,
7.42782238,
-23.36568737
],
[
-28.41654838,
-17.94322332,
-31.54121469
],
[
5.78026357,
5.00607052,
5.03591679
],
[
20.37393752,
-20.04744687,
-12.68950388
],
[
23.82404521,
... | [] | null | null | null | null | null | null | 67.969188 | 36.40577 | null | CO_4938611595079718552684286 | 4938611595079718552684286657276636205308976150366962584509294110387965354262214818837546306691711557815774916662498495347915013605423210293161154711295949 | 11685256268828371523969297618539916883069855109891216990147787129923936415046249986608462488382979072947027478283834951655120987617425271057835563359940844 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.71492101,
3.35100499,
3.280061
],
[
3.60641001,
2.24100998,
5.95063099
],
[
4.46212502,
2.26449201,
1.22018701
],
[
0.77392601,
3.27240301,
8.14398999
],
[
1.81132203,
0.67145502,
1.26697998
],
[
3.18687299,
4.96102899,
... | [
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_2167"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062492873597173823639073 | 10624928735971738236390736954820987497065421115593177053509319642350674035720630846207336557845462822236223623129108621461843700722036509738671169959046008 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.903106 | [
[
14.40932769,
-24.01791327,
117.55487337
],
[
-34.92084816,
2.99025975,
-28.09951668
],
[
15.85059998,
-38.16431203,
11.49400565
],
[
-0.20887542,
-5.28898105,
38.19757959
],
[
23.87560099,
14.41061506,
-5.77409965
],
[
24.3224778,... | [] | null | null | null | null | null | null | 137.23632 | 63.749041 | null | CO_1611620985820521416988071 | 1611620985820521416988071890550741353562763431248109455277157440967786788056773499754198985073745056696546110046991607436373799258626482885112780690497123 | 817741815853180558035871506251095521999865026832062310645099586479081654749597087373523016765277760318290624497397925187131227764976985780962589160427410 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.69993,
3.449995,
3.19415299
],
[
3.88945898,
2.33334401,
5.94825498
],
[
4.25019398,
2.58000501,
1.48646699
],
[
1.25778802,
2.40023,
7.81585601
],
[
1.511677,
0.68022201,
1.49165002
],
[
3.146813,
0.05628398,
7.93308798... | [
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_1988"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062181605756369335728153 | 10621816057563693357281532296365650981438717591925633721050070168918082962624509076346580715628268059706201714893155178614591754441445297123412153180832824 | 2025-04-16T16:28:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,926.966134 | [
[
-0.28194506,
-30.42320796,
18.27841753
],
[
0.28194506,
30.42320796,
-18.27841753
],
[
2.34640843,
16.68236579,
-15.22519797
],
[
-2.34640843,
-16.68236579,
15.22519797
],
[
-0.28194506,
-30.42320796,
-18.27841753
],
[
0.28194506,... | [] | null | null | null | null | null | null | 57.196975 | 33.921668 | null | CO_5402430550601232021326847 | 5402430550601232021326847421338625964706280138947571840982435009051966193247014176854205602617747203920059959399958929493599425695099898946510059188362454 | 3212751283014374746742323624908106609292750623630125578540621766695482539144279127412062258486112247639006830997761941399476336307114518767110453596928644 | [
[
6.21284464,
0,
0
],
[
0.33044482,
6.60408348,
0
],
[
0,
0,
11.1231028
]
] | [
[
2.44767857,
3.91357359,
4.1265918
],
[
4.09561063,
2.69050964,
6.99651113
],
[
5.49280068,
2.6905119,
1.43491521
],
[
1.05048859,
3.91357159,
9.68818785
],
[
2.28245629,
0.6115321,
1.43495979
],
[
4.26083292,
5.99255132,
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_3678"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062356377416514804190257 | 10623563774165148041902572183723523052674033780530591839979366407180214496452049319995873875752808268919544739626376350312887244136294134909971092253597354 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.376919 | [
[
0.08972791,
-0.00331625,
-0.25195893
],
[
0.09177094,
0.18133776,
0.16321743
],
[
0.80203846,
-0.00697537,
1.22506449
],
[
0.09116222,
-0.1879983,
0.167765
],
[
-0.3936625,
0.00033579,
0.41953508
],
[
-0.01262146,
0.1957364,
... | [] | null | null | null | null | null | null | 1.478298 | 0.801448 | null | CO_3040903229307309074934216 | 3040903229307309074934216343702520174238560245346939587218430050154763221168275612348085262935518727163679388529676592315365885860143760835107031100178855 | 10260201961734780641909827300327783869924691485108242828747603622120773530737449352432001085587191450900458295737616651004718760569274382264343493475145648 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.92023007,
4.75396264,
6.20907021
],
[
3.80342546,
6.62529782,
1.18192318
],
[
1.81856204,
0.95084211,
5.94928932
],
[
3.80350306,
2.88278331,
1.18187139
],
[
-1.91268135,
4.75404719,
6.08476668
],
[
-0.00380435,
6.6719573,
... | [
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_7540"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1063137861038989241629325 | 10631378610389892416293251550428577789845453134177697446611596389840232416006911719193690765114151188406951972504407292061075723305546912889186525648378020 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,943.759717 | [
[
2.04266977,
-41.49700722,
21.66205297
],
[
-2.04266977,
41.49700722,
-21.66205297
],
[
-4.74016086,
-1.87068592,
-6.14759878
],
[
4.74016086,
1.87068592,
6.14759878
],
[
2.04266977,
-41.49700722,
-21.66205297
],
[
-2.04266977,
... | [] | null | null | null | null | null | null | 61.25688 | 35.382899 | null | CO_1058587765380135186858800 | 105858776538013518685880010463221746086095483311499679905473367008411199444451266132427732045166733396001107230537599710432668996433820715271321956094557 | 6541179576186218955160636726657719626251522384815316653243088562085519653673697920773497612168412531578901812511484987044755094342751711635958931479810521 | [
[
5.83907733,
0,
0
],
[
0.92699897,
6.14501664,
0
],
[
0,
0,
10.48034327
]
] | [
[
2.6657234,
3.64153111,
3.88813264
],
[
4.10035283,
2.50348536,
6.59221087
],
[
5.41348755,
2.50348743,
1.35199721
],
[
1.35258869,
3.64152927,
9.12834642
],
[
2.20222404,
0.5690229,
1.35203923
],
[
4.5638522,
5.57599375,
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_3032"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1063099390866948108821552 | 10630993908669481088215528350904285536961084592392453132609983749712630228577749571695506101556544284580348039643603903127471459060750182482344776371277643 | 2025-04-16T20:32:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.188481 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-67.76852966,
53.06731495,
55.15136099
],
[
67.76852966,
-53.06731495,
-55.15136099
],
[
67.75124172,
-53.0223846,
55.10429672
],
[
-67.75124172,
53.0223846,
-55.10429672
]
] | [] | null | null | null | null | null | null | 102.22713 | 68.131363 | null | CO_9835684569697274305297070 | 9835684569697274305297070227102630962500946387927017424395410403225050100234579030888117097118371992558453913914361702027345768304031002111739692606694630 | 7947014458980659736454729216806785659744217407391830269285078387862389180288831408965942165921827808179222451773098223124925105706361910321435699157059263 | [
[
2.67346698,
0,
0
],
[
0.4178473,
4.1680296,
0
],
[
-0.00000278,
-0.00005436,
4.19418094
]
] | [
[
1.5456558,
2.08398762,
2.09709047
],
[
0,
0,
0
],
[
1.41816523,
0.81227702,
0.81738408
],
[
1.67314641,
3.35569821,
3.37679681
],
[
0.12748942,
1.27168856,
2.9144754
],
[
0.29035528,
2.89628658,
1.27970549
]
] | [
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_1398"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1063384865452101294342391 | 10633848654521012943423911550972774969075312733873168062580926263783158771394405443943521387475260834253630184703691935469746682538015295516839842872722738 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.313052 | [
[
32.41514046,
9.85900516,
1.75233598
],
[
25.15868614,
-2.60888973,
-20.5122481
],
[
-36.33265867,
-3.60092734,
-4.27752158
],
[
-35.8392006,
-5.97453763,
-13.60139144
],
[
-16.58529869,
3.87610003,
19.84035544
],
[
-7.21598038,
... | [] | null | null | null | null | null | null | 53.024735 | 28.327076 | null | CO_2403110551846091283444803 | 2403110551846091283444803465751457184686838224362320041636472326194568092614961386458987968266882554404201615122209414512346176296948021470367971984940325 | 382519816403906893321365920942716770197487268893604548707264247588611618358816916690259537971942144045701575489979476036631566889384640921461731721734154 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.624785,
6.63009299,
1.27160198
],
[
3.82916701,
2.90528799,
1.30576899
],
[
0.10473503,
6.68003102,
1.07383701
],
[
0.15158298,
2.88096398,
1.087228
],
[
5.80561123,
2.83341725,
3.43843983
],
[
6.02315123,
-0.92565378,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5629"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1063326479067085314985806 | 10633264790670853149858063814377263455760003194175268972008638886989181364110280857315794743778633361474594994486894087334411813285558663164465325953103400 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,971.171568 | [
[
-211.90270801,
339.84258481,
-3.61329002
],
[
56.80984109,
-60.93862769,
-431.56440288
],
[
81.04464789,
617.4091864,
-307.68828888
],
[
-85.11262928,
-504.73454749,
-127.95161661
],
[
717.30835767,
1969.30871118,
1627.82389854
],
[
... | [] | null | null | null | null | null | null | 2,653.77443 | 555.449899 | null | CO_5841232092965577870744403 | 5841232092965577870744403296138834982798503571414159107638417825130313896153043736110695561517291360126749224650691520794232742660448350889577088844831796 | 6810726709770654138930993291858586096949288106449219175140361939408750328301604682205539905802553805286805260125865937207380011149078153674698949042485253 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
6.17820001,
5.26795201,
1.06044602
],
[
5.86174625,
1.9752042,
2.53521782
],
[
-1.20150076,
4.20276123,
3.9311918
],
[
0.37246199,
3.28036898,
1.108457
],
[
-1.40296679,
2.78422821,
4.82048179
],
[
5.09433525,
2.2797202,
4... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5709"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022185777969647188191683 | 10221857779696471881916837832204952397690075807290707606766273969815483843821436551624928512087221100800444696721598670099785379021911500336055963794278035 | 2025-04-16T20:53:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.027576 | [
[
-45.41933205,
20.05106381,
-39.72852373
],
[
43.43861499,
-25.43624445,
-4.51105922
],
[
46.34344949,
-3.3971312,
59.06126736
],
[
-12.1255996,
6.13600591,
-13.65186992
],
[
11.57170014,
-13.91164369,
-20.31146725
],
[
13.06985239... | [] | null | null | null | null | null | null | 124.649622 | 54.574738 | null | CO_1000626153907458062664688 | 10006261539074580626646889632178254269892305234742016886450097365951634887023328991233442625681017418842546374044504000816892134778537712608420263419072814 | 4667611969554742310507547874608225401425127451376720994113701629768255402720107404725318055044498787536695919939211812077442603039009081399045586496809020 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.673744,
6.60034402,
1.39519699
],
[
3.76158901,
2.98758801,
1.27933199
],
[
-0.14622898,
6.577984,
1.063722
],
[
0.12738101,
2.784832,
1.11214299
],
[
5.75485525,
2.90327325,
3.55584982
],
[
5.78656921,
-1.04442476,
3.62... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5042"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022102442072691212803032 | 10221024420726912128030322862391842895639433264034952798697040827151823043036858448737654982830752061155767122567636495780380184956185301134226315313868365 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.155496 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-13.45733708,
5.2958794
],
[
0,
13.45733708,
-5.2958794
],
[
0,
13.45870146,
5.31921915
],
[
0,
-13.45870146,
-5.31921915
]
] | [] | null | null | null | null | null | null | 14.471722 | 9.644537 | null | CO_6309645768609468082175287 | 6309645768609468082175287642409040036463826414578718989592978210897635016923144722026224756027447563890957222798286146214991681422170269258336900818285608 | 11754650075332978513896814187190025911826360663979908176912779751281035362713445844239175739595217119146899892772283180250789216030081388767041682195349956 | [
[
3.72705855,
0,
0
],
[
0,
3.50384494,
0
],
[
0,
-0.00006901,
4.98324607
]
] | [
[
1.86352912,
1.75188807,
2.49162314
],
[
0,
0,
0
],
[
1.86352912,
0.68283437,
0.97116132
],
[
1.86352912,
2.82094178,
4.01208502
],
[
0,
1.06902615,
3.46278543
],
[
0,
2.43474999,
1.52046085
]
] | [
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_1550"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062834570557552093789083 | 10628345705575520937890830438042021148478164982941827545385231462811937013687266878581561183486533009312152088738996711163062356335890230067703349893407863 | 2025-04-16T17:32:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,909.51511 | [
[
-7.3857114,
-48.8792625,
17.95867122
],
[
7.3857114,
48.8792625,
-17.95867122
],
[
5.13576135,
-11.00077859,
-7.27411996
],
[
-5.13576135,
11.00077859,
7.27411996
],
[
-7.3857114,
-48.8792625,
-17.95867122
],
[
7.3857114,
48.8... | [] | null | null | null | null | null | null | 73.903353 | 48.861812 | null | CO_1147157654337553023296361 | 11471576543375530232963615960910752291837254804880937907049840235008269258294588930856396530826894128322228705553199859614173193389307840774368775393285399 | 7621123292804763878512601103827842446546845235440386018307928106977254355653114908676115446349457679660799134905491273959646875392219550223636629905428359 | [
[
6.57220352,
0,
0
],
[
1.72183357,
6.77957839,
0
],
[
0,
0,
11.85722708
]
] | [
[
3.40246473,
4.01757208,
4.3989469
],
[
4.89157256,
2.76200676,
7.45828085
],
[
6.36957834,
2.76200911,
1.52961963
],
[
1.92445898,
4.01757,
10.32760825
],
[
2.54154808,
0.62778293,
1.52966717
],
[
5.75248924,
6.15179618,
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_3357"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1021789844419459863143527 | 10217898444194598631435277434892668159846616117147968348523700430731750029956920781540080847874748987207812266960293284521301708785823304785256224131934636 | 2025-04-16T16:41:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.446006 | [
[
13.97297352,
18.8890013,
-24.9094908
],
[
21.49947936,
5.81029161,
-33.72095638
],
[
7.63382945,
9.45367279,
-30.21016267
],
[
-17.12905348,
-4.38774865,
29.47759787
],
[
3.54515978,
7.77179689,
-49.12630978
],
[
18.90349082,
... | [] | null | null | null | null | null | null | 68.37973 | 39.669159 | null | CO_5306689920959614493654196 | 5306689920959614493654196138381505042660181318921020021039340546603705013827219438652657049960337653743809613116975969367777614672998106376510970235609254 | 13064004409125152270330314973080670519595912308713434449220482497786818354892797103388805932711944134890635301057449252609539870030215120880933219911263507 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.99431501,
3.43072898,
3.29761698
],
[
3.61474899,
2.25276201,
5.92118502
],
[
4.49126401,
2.26007402,
1.24356998
],
[
0.585224,
3.21240701,
8.06069003
],
[
1.86389298,
0.40778902,
1.27376298
],
[
3.08922,
5.16659298,
7.9... | [
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_2382"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1021702333414800800855181 | 10217023334148008008551811528197634166278499993815054624373840717867389271368395842014683721870269405303204706681346383396121730935966610120134370187611597 | 2025-04-16T17:15:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.591761 | [
[
11.72580829,
-49.12104165,
11.70362284
],
[
5.73844647,
71.99206058,
-5.46148273
],
[
-1.89162589,
-54.9865555,
-2.49615078
],
[
1.4552788,
60.53456173,
-21.53325059
],
[
-0.83357074,
14.72586985,
-6.99881447
],
[
-22.36768883,
... | [] | null | null | null | null | null | null | 79.171017 | 38.263382 | null | CO_1028066694388904470959180 | 10280666943889044709591802120751245508980033904704871376565386987067866241286500312058800645314790962592181432266293934688238407441424059950462910233293512 | 864215644973803417641064964906336297941781188999806816844294920125625917401580871735352957810654824488642692054434020207253637124545481146375309735811814 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.40124402,
7.062945,
2.21448
],
[
4.47869001,
2.23227898,
2.39747198
],
[
1.48647398,
7.03044701,
2.40703702
],
[
1.45330398,
2.28419699,
2.34007398
],
[
2.97369801,
4.629865,
0.06136001
],
[
2.99831798,
0.018532,
4.60178... | [
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_64"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1063579262637934869764250 | 10635792626379348697642505443787224917735113565808338959800723676690410210052840672272528538091303889883038828706885018000286738305882587267488994305526960 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.415699 | [
[
49.95803368,
15.21897827,
86.09309497
],
[
-39.98048946,
-39.39206311,
26.86248163
],
[
-38.32340857,
20.82333274,
74.16151065
],
[
43.55494285,
-58.43813206,
25.81597744
],
[
20.12540695,
-108.47022888,
-7.72914032
],
[
29.963353... | [] | null | null | null | null | null | null | 132.693351 | 63.832592 | null | CO_2198139910393351215117586 | 2198139910393351215117586597102095255938475450353684532951295419136896043435142779914189469510758062103638966258602016820109530210205524631614009410258740 | 3797281588535842850371185574311015455323604914368858349129222428078093663191816303121359394048166010381528188500136751921513787436399086147821589398810033 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.34642798,
6.60449901,
1.92698102
],
[
4.46326497,
2.49387802,
2.33408798
],
[
1.42260001,
6.78973899,
1.98693198
],
[
1.43471499,
2.60209699,
2.28299099
],
[
2.96906501,
4.66992499,
4.49212598
],
[
2.99468899,
9.02298298,
... | [
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_345"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062917345225240981304554 | 10629173452252409813045549413603091630179068492987706270068964986403768700655487245544824812726228189511892873945656935142749471110121110516205487296090424 | 2025-04-16T17:58:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.009705 | [
[
0.01106823,
-0.01106823,
0
],
[
-0.01106823,
0.01106823,
0
],
[
-0.00074151,
0.00778681,
-17.12707331
],
[
0.00074151,
-0.00778681,
17.12707331
],
[
0.00778681,
-0.00074151,
-17.12707331
],
[
-0.00778681,
0.00074151,
17.12... | [] | null | null | null | null | null | null | 17.127075 | 11.423268 | null | CO_1095901141786551571994841 | 10959011417865515719948413529398890320154998027123031485285171747170404447359624087294315769785259988159328927163040170434629143563288103443240596622704524 | 8094908230188802916533483048390466938931679045839815238377073085733257554120006814321887931868585235761589441089275562165262307234223784003282673409691218 | [
[
3.71109516,
0,
0
],
[
1.0888221,
3.54777306,
0
],
[
-2.39999212,
-1.77391129,
4.79159598
]
] | [
[
0.81650301,
2.66096581,
1.19789872
],
[
1.58342189,
-0.8871042,
3.59369655
],
[
0.27224434,
0.88693835,
0.7805117
],
[
2.1276804,
0.88692318,
4.01108357
],
[
-0.27221576,
-0.88691722,
3.17630954
],
[
2.67214048,
2.66077865,
... | [
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_6476"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062300157065365567993688 | 10623001570653655679936883589414321973244675635753198858432973937125175805852706417835968165277231128042160425822043936001645716132593667768488328713627197 | 2025-04-16T18:31:36 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.691327 | [
[
16.07889017,
-34.23328392,
-40.28242319
],
[
4.57352241,
47.18428948,
19.38478922
],
[
-7.08818537,
-50.47800109,
39.29385558
],
[
-11.27899461,
42.03818726,
-16.88621771
],
[
-9.37774867,
12.82938836,
20.0969599
],
[
-18.11028164... | [] | null | null | null | null | null | null | 68.199366 | 39.513161 | null | CO_5217126485470388286893631 | 5217126485470388286893631179972814999724718720261391863447597191600462905627763715364278925437053734760794660681954085799965472461668790076097313600571176 | 3747104384569014314602117134881016926214491983756420894607217819107369041942382861699187773917073073126473967980768598291283049197088705619210298336330367 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70435299,
6.80198198,
1.30338801
],
[
3.87886702,
2.95029499,
1.10137799
],
[
-0.02522202,
6.58039901,
1.08822502
],
[
0.01216197,
2.64032402,
1.16753001
],
[
5.71833625,
2.71694724,
3.56447382
],
[
6.10460024,
-1.15686577,
... | [
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_5821"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1063135753678011199809123 | 10631357536780111998091239649153256519657991441929942214384173717026268609904775556547995432254960389034713572629282935086957255287958327446521665471098936 | 2025-04-16T20:29:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,929.7771 | [
[
-0.72464492,
-59.44080415,
21.74858354
],
[
0.72464492,
59.44080415,
-21.74858354
],
[
-9.97566201,
-19.50216689,
1.03768879
],
[
9.97566201,
19.50216689,
-1.03768879
],
[
-0.72464492,
-59.44080415,
-21.74858354
],
[
0.72464492,
... | [] | null | null | null | null | null | null | 77.385045 | 54.732595 | null | CO_8539609565694909435039620 | 8539609565694909435039620861850548225453728897757402878186967040540364318977653058860227589080079754324893673906434157156515943417563618705367288969223732 | 9449905046436502697687631451443838552817269327785564181828909188037332900388053504123813492683882026421930146049993485024617380436272991798344251983133396 | [
[
6.12338205,
0,
0
],
[
1.91214701,
6.23030328,
0
],
[
0,
0,
11.0877209
]
] | [
[
3.35256799,
3.69207198,
4.11346537
],
[
4.68296097,
2.53823144,
6.97425559
],
[
6.06003255,
2.53823358,
1.43035081
],
[
1.97549651,
3.69207008,
9.65737027
],
[
2.39649463,
0.57692045,
1.43039526
],
[
5.63903436,
5.65338315,
... | [
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_3545"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4702432473460817151193776 | 4702432473460817151193776886021226347462733289848488342177688009409621525819670297581210747107537320451573102185290445717824756042916596041473768741505201 | 2025-04-16T16:50:04 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.920777 | [
[
4.01194798,
12.65102398,
-8.77585431
],
[
28.59778138,
-5.94426442,
-0.89296259
],
[
-22.5736959,
2.99764084,
-14.36300521
],
[
-36.42952305,
-3.24184072,
9.76076281
],
[
-8.01666154,
44.23520301,
-14.55061873
],
[
5.37611354,
... | [] | null | null | null | null | null | null | 57.512836 | 28.543002 | null | CO_4446401791969045037584251 | 4446401791969045037584251312270404544559073694011532529549074020615548209531670063889823298070981974917034739528670352189230644767425052842936552692408591 | 5931126915965935966865178119482966731422549653310044587138117476448856754956494186604312994352220899415975118776563871416729753286113083302744775020182742 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.566959,
6.99261301,
2.32921198
],
[
4.41674998,
2.30682799,
2.36241901
],
[
1.528068,
7.11670502,
2.28673503
],
[
1.46774401,
2.31750298,
2.289748
],
[
2.94395999,
4.43487202,
0.06236999
],
[
3.00357298,
0.056629,
4.6344... | [
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_977"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4703543623158409345334195 | 4703543623158409345334195880924861494699118519665141051483065951008082606257623096035520546444522717170013658912503908717276872956061844410281478090285964 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.441433 | [
[
43.16659065,
-2.40405112,
-23.96453134
],
[
23.63502512,
-22.84198411,
22.5195651
],
[
-27.61167667,
-13.19014032,
-14.44347689
],
[
-38.34759487,
-47.39045737,
16.24013451
],
[
-14.89989646,
31.94847118,
8.82921529
],
[
-49.53968... | [] | null | null | null | null | null | null | 74.083842 | 36.887939 | null | CO_4779085491924380046537391 | 4779085491924380046537391599745123115691606948192803192762244516514513373363654862051246946048782540786499254438534369709821588373044344045858515881640189 | 5696755429861807487626067931698319810083334495265054206993080384822561226642717363976283586927024781581502260477542568389875793886406517576087610372580222 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45554401,
6.94994999,
2.32569702
],
[
4.49596802,
2.32194198,
2.31448101
],
[
1.46999598,
7.09987702,
2.32957902
],
[
1.54752701,
2.35409199,
2.24425702
],
[
3.02843801,
4.41979301,
0.04262099
],
[
2.922762,
9.24147201,
... | [
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_662"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4703478554647441509331935 | 4703478554647441509331935126845295049688266721775645940861595926617598050143798256931924354363221314362618421314959486349093302816041315992558751975869428 | 2025-04-16T18:31:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.94773 | [
[
24.68419494,
31.79737125,
16.25249011
],
[
8.24935943,
-22.41156992,
55.86483972
],
[
-28.89371228,
-17.24163134,
-8.7286782
],
[
-10.2827591,
-7.61710805,
3.23189196
],
[
-44.54998895,
-32.71717188,
-12.68455032
],
[
-34.16770012... | [] | null | null | null | null | null | null | 70.457088 | 39.598051 | null | CO_1009558153015105211212264 | 10095581530151052112122644776650800632290125398440986167598054547372373320815908161601931609642273246373896034349267058621603295883514746122360915012699141 | 10841513659712130976548937533290271881655090669191272677751450149041184685686395460891184500851189117554474973064100377093567741013030980110020193705564232 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81274601,
6.56380899,
1.14506199
],
[
3.80489,
2.78225798,
1.20443901
],
[
0.136032,
6.79230598,
1.20583001
],
[
-0.00656201,
2.90583701,
1.18068599
],
[
5.58178523,
2.90176324,
3.73458679
],
[
5.78259324,
-1.03723075,
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_6346"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4706880433339867637144772 | 4706880433339867637144772854638028086396550679318147923689738586806663762929136575643908509738053712361230897165575625954931514481917364003570714422951700 | 2025-04-16T18:38:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.536085 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-18.67157634,
39.11821289
],
[
0,
18.67157634,
-39.11821289
],
[
0,
18.66718959,
39.12036776
],
[
0,
-18.66718959,
-39.12036776
]
] | [] | null | null | null | null | null | null | 43.345901 | 28.897249 | null | CO_1075327014692742950544070 | 10753270146927429505440700248024027242502369606521780445536708824053796835671690174732028204554406801020801709189201386435171478281011768776426394448516442 | 9390700396590468494336325344464002936071265987866323200204259475413700858116658770848186212510758418290723769217027367693204363246559705537817294716067115 | [
[
4.17430532,
0,
0
],
[
0,
2.80307595,
0
],
[
0,
-0.00008984,
5.56165904
]
] | [
[
2.08715266,
1.401493,
2.78082942
],
[
0,
0,
0
],
[
2.08715266,
0.5462607,
1.08388541
],
[
2.08715266,
2.25672536,
4.47777342
],
[
0,
0.85519668,
3.86471589
],
[
0,
1.94778933,
1.69694289
]
] | [
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_1796"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4690584221995770858308548 | 4690584221995770858308548065650518015700123881698849165755849127260567872532590507576506967250074695615507404907364042375657724196207681509895767288528613 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.161424 | [
[
-67.19768512,
-58.7277872,
-57.93471108
],
[
-84.41552881,
-8.8407034,
3.7674681
],
[
60.54204759,
59.08512494,
-27.11436356
],
[
36.09524532,
0.96019729,
-57.43159106
],
[
17.11807613,
84.7444614,
34.12394503
],
[
-72.21782529,
... | [] | null | null | null | null | null | null | 108.45633 | 64.466531 | null | CO_1397105603034365780860970 | 139710560303436578086097082262944505770194973710610004528960049321263538098730690192611066526980079056400232024410717136403028613483747503544187644967522 | 8326396629090196069041972337886726100528383357968407053716101177338072293296492480550209527771051115027630065879687846324188139593044209500584527308962947 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.57277302,
7.144723,
2.54327201
],
[
4.58287898,
2.43593502,
2.16502399
],
[
1.46221602,
6.48713898,
2.36591698
],
[
1.41652198,
2.42797201,
2.476811
],
[
3.12021698,
4.522565,
0.006201
],
[
2.92058502,
0.24279499,
4.4177... | [
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_225"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4698217634865242969075427 | 4698217634865242969075427271823205707128249891619158242160201069694829917616932784296796826600993109298296240207178715817587955132433235807930674828137349 | 2025-04-17T17:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,893.538928 | [
[
14.14597182,
-16.84277745,
58.25688518
],
[
-14.14597182,
16.84277745,
-58.25688518
],
[
14.11468444,
16.84683549,
-58.29009668
],
[
-14.11468444,
-16.84683549,
58.29009668
],
[
14.15871926,
-19.49185405,
-58.19232318
],
[
-14.158... | [] | null | null | null | null | null | null | 70.524015 | 64.846668 | null | CO_9155059140849014258048485 | 9155059140849014258048485935948586879896299131408628943059460810296067444450144854885719409350619714293122259578175932515394632889984077526157014670562424 | 11473151724709601445814869045655664406429143894628224655423931976479817106969023698550120105286920367732311911856066492555335734872349818182463388082445266 | [
[
8.41059816,
0,
0
],
[
0.00003174,
5.37085169,
0
],
[
0,
0,
12.84532995
]
] | [
[
3.04845587,
3.18276172,
4.76552582
],
[
5.36217348,
2.18808991,
8.07980427
],
[
7.25361025,
2.18809171,
1.65708791
],
[
1.15701917,
3.18276011,
11.18824225
],
[
3.04844028,
0.49733594,
1.65713943
],
[
5.36218907,
4.87351582,
... | [
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_3866"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4697008305891256620720644 | 4697008305891256620720644211865096356477244137170640828033390167860214018992006743066391764712701900650450399230900016346682809464751731637127870842405608 | 2025-04-16T17:19:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.770603 | [
[
26.53199581,
-12.74268989,
5.33092413
],
[
14.54868074,
26.52583216,
52.9048042
],
[
-31.40771781,
-1.43915932,
23.27161489
],
[
-11.10881569,
3.3251111,
-17.35026327
],
[
-30.89963715,
-79.47135493,
-15.48154338
],
[
-2.2325081,
... | [] | null | null | null | null | null | null | 86.661191 | 36.296513 | null | CO_7761776698221703894189157 | 776177669822170389418915708449038432397937500907832340199394998782416034121380294999973956132336718386599493707470784378514431088171711274529215855943328 | 11953648550166867311944858589587365384735905079596128472830356428347587492461897311923613313072478413090703345870509759009318340047538831497710431628153186 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77173001,
6.62664698,
1.27162902
],
[
3.70055101,
2.74179201,
1.12756702
],
[
0.05568098,
6.71562401,
1.18327499
],
[
-0.03490802,
2.91798401,
1.062106
],
[
5.64582224,
3.02764721,
3.59408383
],
[
5.74421323,
-0.96064975,
... | [
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_6172"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4694060399521770579172443 | 4694060399521770579172443506599889609553432001041996789171597864914766564904428391186168886041754200076027974731998746422238248843957656243169331501677523 | 2025-04-16T16:54:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,515.585842 | [
[
-14.58254286,
-25.77299189,
127.25248046
],
[
-14.55852446,
24.89039793,
-77.96121798
],
[
65.25005357,
-10.92816365,
-38.32873983
],
[
-29.56992148,
32.01455839,
47.39363375
],
[
-64.32484467,
22.12007475,
-73.19614319
],
[
6.400... | [] | null | null | null | null | null | null | 130.65256 | 60.031065 | null | CO_1052573449328473708756283 | 10525734493284737087562837100756916688735216922469352856146332424966175253684257087469964075082571604817316800981918837324327413957375569532485056224748821 | 4913809804810709215416466112348048165018335494497367524515957308139897869666513543630480594304444598515622298978417090585454584925344136656468241734292935 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.91952703,
3.24741701,
3.37617901
],
[
3.37695399,
2.31317801,
5.96671501
],
[
4.217826,
2.21044402,
1.481583
],
[
0.79382303,
3.41374302,
7.78765901
],
[
2.14444,
0.23607999,
1.50694398
],
[
3.19047198,
5.19613398,
7.981... | [
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_2852"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4700450924529278215221235 | 4700450924529278215221235494890963079880097723162357544673628344141147563412727165996112044810751807664883417523400695461628755433834108843465403918653046 | 2025-04-17T18:37:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.01694 | [
[
58.80822406,
0.32801584,
-10.07946664
],
[
7.83214031,
5.39204417,
-18.02722133
],
[
-30.38553271,
-35.04622952,
26.15364816
],
[
-5.78123583,
19.48443105,
-5.41919678
],
[
21.40353854,
-21.00470561,
2.06405737
],
[
38.43218065,
... | [] | null | null | null | null | null | null | 74.549287 | 38.860335 | null | CO_2242111329979510491632873 | 2242111329979510491632873095824311594369667310452585568847544036606544675213267481066971578740189632453718370491787023323465119703135940521774210273569684 | 11731986212848737832178685571067333602253340744075728836158935886372520490359337658772214333535339358939427005188229466388173001441071447385959560531022103 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80145701,
6.81924099,
1.08403097
],
[
3.78713102,
2.86903998,
1.20822702
],
[
-0.05347802,
6.63960601,
1.22420299
],
[
-0.10423998,
2.69018299,
1.31665999
],
[
5.56517923,
2.83104124,
3.7594468
],
[
5.64996025,
-0.96321975,
... | [
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_4725"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4700412542315212035443708 | 470041254231521203544370894967542870011674694913501949881684580455404386497278250517903203349863693038858086666671227502283507373497881044763936742755863 | 2025-04-16T16:31:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,032.587232 | [
[
-84.72808994,
27.3523157,
-7.29070121
],
[
4.07275291,
16.08177975,
-24.129379
],
[
25.16834101,
-24.29761965,
-25.23896191
],
[
7.85577395,
-30.14176658,
41.06991608
],
[
75.19230815,
-27.40839129,
-35.04433343
],
[
-28.1084929,
... | [] | null | null | null | null | null | null | 94.574002 | 41.547184 | null | CO_3204191356168967245169345 | 3204191356168967245169345438144920292275582112256620130224580851554659879052146687694798224961158744779614878345046499915700244278972753004283746441734066 | 5034580064723165872561485064571861922878481584550916177779879103891138443845539624888025853094759904827426273789520768307210282066693449130496125613634894 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.52759801,
7.12331799,
6.83452802
],
[
4.46749897,
6.73819501,
2.44197902
],
[
4.40779201,
2.15108001,
7.23446998
],
[
4.21781098,
2.70064599,
1.97442297
],
[
1.42539502,
6.90493199,
7.27216698
],
[
1.50289302,
7.17202002,
... | [
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_7425"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4709160417790464367108902 | 470916041779046436710890229772149367859499160511568569235072153357636104087963732571001989156440410408269141662574204858186364200889125698671887371073264 | 2025-04-16T16:42:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.415295 | [
[
-21.22047966,
38.44154871,
-37.12522403
],
[
21.22047966,
-38.44154871,
37.12522403
],
[
-21.13438963,
-38.42013988,
37.16850347
],
[
21.13438963,
38.42013988,
-37.16850347
],
[
-21.22047966,
38.44154871,
37.12522403
],
[
21.22047... | [] | null | null | null | null | null | null | 173.75629 | 99.73314 | null | CO_3023187813605173068508089 | 3023187813605173068508089402515742926543742997139136945303600979082527397668662667739532155059902808099283624201224429095224962910576457376399974769403517 | 7837629353125316957018437211412479415145204864691892213533393982067359464930221886769562335629468582004013814288531453570990387904508561886934627268900339 | [
[
6.67283897,
0,
0
],
[
0.00002234,
3.41944224,
0
],
[
0,
0,
10.08159933
]
] | [
[
2.41859653,
2.02635837,
3.74020144
],
[
4.25426493,
1.39308402,
6.34139798
],
[
5.75490179,
1.39308524,
1.30055799
],
[
0.91795972,
2.02635731,
8.78104159
],
[
2.41858541,
0.3166373,
1.30059842
],
[
4.2542761,
3.1028052,
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_4058"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4711732420550146047099848 | 4711732420550146047099848641121403508846687826184884733700572800068095280264458914414813300588975785124385640434951792579893273070550202391039424047871718 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,874.58246 | [
[
7.23475161,
1.09279185,
53.14704513
],
[
-7.23475161,
-1.09279185,
-53.14704513
],
[
7.25302596,
-1.07197786,
-53.18939394
],
[
-7.25302596,
1.07197786,
53.18939394
],
[
7.24595263,
1.075182,
-53.15693783
],
[
-7.24595263,
-1.... | [] | null | null | null | null | null | null | 60.06722 | 53.332751 | null | CO_7252177947991881819740642 | 7252177947991881819740642343144457328760905372067645990461928261361218677936631805246222456955633633548959375293949498429524027770884037818614185485436150 | 3093584287935321394739521185139387093982220229746388813616000076425191983482983290982524870309625353618083355105398090218046696196892886859815239762460202 | [
[
9.70453595,
0,
0
],
[
0.00003017,
3.44285365,
0
],
[
0,
0,
15.43909817
]
] | [
[
3.51744517,
2.04023177,
5.72779544
],
[
6.18712055,
1.40262155,
9.7113032
],
[
8.36954761,
1.40262266,
1.9916922
],
[
1.33501818,
2.04023079,
13.44740657
],
[
3.51743048,
0.31880501,
1.99175411
],
[
6.1871353,
3.12404844,
... | [
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_4224"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4710192284469169311987466 | 4710192284469169311987466156156625907020945303527275519826682416390794573454283740515095177264219519466127204595589092196140138103560856475957588161038364 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,976.956126 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-3.57816828,
53.97131774
],
[
0,
3.57816828,
-53.97131774
],
[
0,
3.57844121,
54.13002951
],
[
0,
-3.57844121,
-54.13002951
]
] | [] | null | null | null | null | null | null | 54.248183 | 36.112661 | null | CO_6557267319452933001918799 | 6557267319452933001918799264339858683419811614444653569719013514445315463608035246319815812203746692632628580693681473834607460106329633271715833298114004 | 8814640737182116062799188832178173260162965670178917745848122877852835778876698606293128448408460852398120122570709895975718415765658530590263134056226065 | [
[
4.62822804,
0,
0
],
[
0,
2.41724663,
0
],
[
0,
-0.0001275,
6.44599008
]
] | [
[
2.3141138,
1.20855951,
3.22299504
],
[
0,
0,
0
],
[
2.3141138,
0.47106091,
1.25622854
],
[
2.3141138,
1.94605816,
5.18976159
],
[
0,
0.73744852,
4.47922489
],
[
0,
1.67967055,
1.96676519
]
] | [
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_1630"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4717083702110263133224918 | 4717083702110263133224918568209827966655864318359198870991364710573343828077487730602631455073299410179522124932744387539733531269717789720979255739960156 | 2025-04-16T18:34:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.408636 | [
[
-1.17573324,
26.47420618,
5.86245638
],
[
1.17573324,
-26.47420618,
-5.86245638
],
[
-1.14317237,
-26.48533046,
-5.83609426
],
[
1.14317237,
26.48533046,
5.83609426
],
[
-1.17573324,
26.47420618,
-5.86245638
],
[
1.17573324,
-... | [] | null | null | null | null | null | null | 71.088528 | 43.736622 | null | CO_9383959213293926458844398 | 9383959213293926458844398056557565236677773629111504771907895640213888596078104425571562072874774150887239547219077603392548176760137915261859573149430543 | 10482231090402558287549416032256127614233721449325997660769528718499071263253410918818717712665413721767908250107315777551436559006540831082078242279791605 | [
[
6.86304771,
0,
0
],
[
0.00002415,
3.93311601,
0
],
[
0,
0,
10.38321756
]
] | [
[
2.4875391,
2.33076103,
3.8520998
],
[
4.37553292,
1.6023553,
6.5311182
],
[
5.91894534,
1.60235669,
1.33946774
],
[
0.94412668,
2.33075974,
9.04375036
],
[
2.48752714,
0.36420308,
1.33950936
],
[
4.37554489,
3.56891336,
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_4344"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4723858142822454857642854 | 4723858142822454857642854059319173070111602336690752868529172291412973788614072813640769027969639923666883134766829827497137411549060103489987529866180812 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,918.75493 | [
[
155.87436405,
-129.71660888,
35.98990841
],
[
-155.87436405,
129.71660888,
-35.98990841
],
[
-324.93358614,
93.37257421,
79.482738
],
[
324.93358614,
-93.37257421,
-79.482738
],
[
155.87343369,
-129.68567824,
-35.9612306
],
[
-155... | [] | null | null | null | null | null | null | 347.300704 | 186.500726 | null | CO_1083559674075224432468350 | 10835596740752244324683502074938351985037791795880029214255398357315667150698540765092336652274163235594581441366911448431266244589316687058270836447278280 | 12182578312023811573700163503504546758963714371605198854653137342119315244876790146103284640547758940551478794792346697806938244732964385991429591111490137 | [
[
4.82768865,
0,
0
],
[
2.20076339,
4.64294328,
0
],
[
0,
0,
8.87926033
]
] | [
[
3.05397524,
2.75140386,
3.29414223
],
[
3.97447664,
1.89153936,
5.58511815
],
[
5.0601633,
1.89154093,
1.14545249
],
[
1.96828867,
2.75140247,
7.73380803
],
[
1.95359365,
0.4299323,
1.14548808
],
[
5.07485825,
4.21301106,
... | [
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_3467"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4723476099877432033281516 | 4723476099877432033281516738852149369801543658755491816084407103396544951597526486715111579494969058105962434630187983617719251859672407298558323888590686 | 2025-04-16T16:55:04 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,520.009849 | [
[
-0.24811777,
-0.81403705,
0.71019758
],
[
-0.22044733,
0.46191872,
0.38552575
],
[
0.24236692,
-0.58043655,
0.35835218
],
[
-0.58853139,
-0.00232276,
-0.96701184
],
[
1.3250979,
0.50850026,
0.04621065
],
[
0.69408491,
-0.35807... | [] | null | null | null | null | null | null | 1.420068 | 0.764515 | null | CO_4565285322135766960044963 | 4565285322135766960044963497042464611622431449889292737365333717037132565479035230240386273165565259913178852720343042810767964738182861231063820981299941 | 5800517834938357504331125820292880511847255609382011832091741170299371038737491175870099433362216064880016307063247833711596589235881650282059455711304042 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.8440142,
3.37146847,
3.4063337
],
[
3.373358,
2.1695224,
5.76936633
],
[
4.57431204,
1.94667456,
1.42508289
],
[
0.84996819,
3.31139459,
7.94317804
],
[
2.02267296,
0.48820133,
1.25177407
],
[
3.16095291,
5.16713798,
7.9... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2909"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4712832189104532275891506 | 4712832189104532275891506978891585826382051874864417124085184121224567649973625041014134414061549867690808536169511262534881034667001604816189077851664769 | 2025-04-16T18:30:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.098721 | [
[
69.40660149,
-30.74199588,
-10.01934717
],
[
50.31227178,
77.02028145,
7.32049877
],
[
-49.21010506,
0.04120838,
-16.00870303
],
[
-76.59097965,
48.0308455,
-13.15972724
],
[
65.5540442,
64.47916969,
1.92919611
],
[
-22.89351921,
... | [] | null | null | null | null | null | null | 107.258467 | 60.075483 | null | CO_7582068347180621595389126 | 7582068347180621595389126818390543996782440304860487265421073891378368863674239206202757063280656308692840016971999029940877724383934106884754201812815835 | 8848327660227168501542619996920143322002028618654495363989910015609723798718422035515409728925915451008215001712076195820065934163488816889896193803832099 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.35166102,
7.07289401,
2.204981
],
[
4.35191798,
2.19512402,
2.43549199
],
[
1.53797102,
6.93816897,
2.574632
],
[
1.53521501,
2.324271,
2.21719299
],
[
2.901251,
4.51414801,
0.056132
],
[
2.982135,
0.18438298,
4.53089298... | [
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_224"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4721005674205874449453205 | 4721005674205874449453205861867618042840835305921171211250160891284073176194753691359092723844987599277121117349526582329290833491734740679319983505189004 | 2025-04-16T16:05:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.439901 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-176.34319284,
81.87185198,
96.66419381
],
[
176.34319284,
-81.87185198,
-96.66419381
],
[
176.33358695,
-81.85853092,
96.64608735
],
[
-176.33358695,
81.85853092,
-96.64608735
]
] | [] | null | null | null | null | null | null | 217.126434 | 144.743994 | null | CO_9419562770093281568902903 | 9419562770093281568902903915891754754300980521704602172087573571380446451925254149892899137553683173909644268408999019856769358180607445849218167329344563 | 10771405176377832171746925069666897730761782437797249609964675798115774821299899674927914681937580280382240911574964382454273744694731899305225557956446199 | [
[
2.69091096,
0,
0
],
[
1.0378473,
4.08652312,
0
],
[
-0.00000668,
-0.00005525,
4.25010333
]
] | [
[
1.86437568,
2.04323385,
2.12505171
],
[
0,
0,
0
],
[
1.54771525,
0.79639235,
0.82828256
],
[
2.18103607,
3.29007536,
3.42182086
],
[
0.3166576,
1.24681914,
2.95333513
],
[
0.72118292,
2.83964864,
1.29676829
]
] | [
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_1111"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4721232880404717401047123 | 4721232880404717401047123076902762978473601133072829730480513726074804965175499020523777308426817707646982190307358822513844640913141275315011997530861985 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,907.26163 | [
[
13.78412868,
-22.80629583,
34.23568342
],
[
-13.78412868,
22.80629583,
-34.23568342
],
[
13.79322382,
22.81401978,
-34.25453873
],
[
-13.79322382,
-22.81401978,
34.25453873
],
[
13.78412868,
-22.80629583,
-34.23568342
],
[
-13.784... | [] | null | null | null | null | null | null | 57.371635 | 46.667659 | null | CO_8650445940018419587330708 | 8650445940018419587330708782273112557439876526033964593455543948105346811656117357920631550649295135115162894660772343083102771427568295570777984260569120 | 5631793379172111480312371935770998529693189760244545654103250485037110201974482937890633364329392142190064963579353505409594291457765145397767318153880749 | [
[
7.52942589,
0,
0
],
[
0.00003181,
5.92308541,
0
],
[
0,
0,
11.98800593
]
] | [
[
2.72907361,
3.51001498,
4.4474647
],
[
4.80038415,
2.41307064,
7.5405413
],
[
6.49365652,
2.4130727,
1.5464904
],
[
1.03580125,
3.51001319,
10.44151572
],
[
2.72905784,
0.5484724,
1.54653847
],
[
4.80039992,
5.37461341,
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_3948"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4725004251103972178128329 | 472500425110397217812832937373673875449130970031900687751843086783975629793482985872228062520970121093813775436329867106312982726036732029024324442473860 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,982.409223 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-95.79833485,
-98.17471553
],
[
0,
95.79833485,
98.17471553
],
[
0,
95.77249056,
-98.07338088
],
[
0,
-95.77249056,
98.07338088
]
] | [] | null | null | null | null | null | null | 137.169952 | 91.416446 | null | CO_4792755825832123118523238 | 4792755825832123118523238118763443974066267484895320789481318313316982575634722445079245387240171127447941067501304391140899526629597235105593357912969636 | 11312449944856815657843928066337638662853270796722699286718264763307957208132686866752172633883665616706030888242340409579525320324264635527502567803555169 | [
[
3.47117087,
0,
0
],
[
0,
2.92858697,
0
],
[
0,
-0.00006615,
4.5974675
]
] | [
[
1.73558534,
1.46426036,
2.29873389
],
[
0,
0,
0
],
[
1.73558534,
0.57072557,
0.89597875
],
[
1.73558534,
2.3577952,
3.70148899
],
[
0,
0.89350844,
3.19471352
],
[
0,
2.03501229,
1.40275427
]
] | [
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_1849"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4726738654708748212973149 | 4726738654708748212973149085040927542442241172924022992324238089300342228046533606800013079689388358011900034465392358242777857209291925639820101842774972 | 2025-04-16T16:51:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.572362 | [
[
-36.49247604,
-34.42392689,
17.83480826
],
[
17.74738896,
24.51633906,
-5.83252603
],
[
39.11750621,
-6.75780486,
25.45638006
],
[
-19.37792596,
16.46673188,
-6.77290282
],
[
13.36463578,
-15.28934718,
-16.2041665
],
[
-30.9833274... | [] | null | null | null | null | null | null | 75.933952 | 35.833773 | null | CO_9739449828619990317526801 | 9739449828619990317526801774768883318371041429028555406648430760824805411107261950423899088043222387135482222315306686617724577113139020326460298783771030 | 4121837188277941921587876606620069415749738341498643189474374384255079688807974208325998288325142048626652796359034333809881168933156811927451387534755352 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47848501,
7.08094502,
2.19351701
],
[
4.44683503,
2.23362399,
2.35978398
],
[
1.50062402,
6.94958301,
2.36438501
],
[
1.482731,
2.22699002,
2.28568001
],
[
2.98056498,
4.60750102,
0.10312299
],
[
2.97631902,
0.04459102,
... | [
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_115"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4720720207488260601187231 | 472072020748826060118723156844503410045269604880690157103465478681834488699985253896040755639419738933799824850165249230592941052764112927839898234776400 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.232016 | [
[
29.82702282,
-13.54593164,
6.27530971
],
[
13.80480281,
33.86878196,
57.5922547
],
[
-34.59163583,
-2.41422383,
39.33324515
],
[
-11.06727152,
1.64168904,
-25.68318016
],
[
-36.65409807,
-95.34922644,
-13.48790417
],
[
1.17640509,... | [] | null | null | null | null | null | null | 103.038446 | 42.82384 | null | CO_9014562108777575792394322 | 9014562108777575792394322399385612742076357656935654501697120602296211558521364628212036175846347304229994027339655281517659030917081626249152557363351681 | 1319853732500927271776885467011714015628602599905742630561397619188834117653557624719730409974907521522064069033983995374378372868406950097989579868959360 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76831898,
6.61243799,
1.285067
],
[
3.67891999,
2.72245201,
1.11014899
],
[
0.071257,
6.73228399,
1.17722401
],
[
-0.04533901,
2.94585,
1.05425899
],
[
5.65751923,
3.07245423,
3.5635738
],
[
5.74966222,
-0.95858575,
3.55... | [
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_5971"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065133482514853442316837 | 10651334825148534423168373361571879919612356042014327511291808934697317845533307380518984809471227343216355160212606093877509705386859061381810299712082177 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,077.218809 | [
[
0.41810784,
0.03408607,
0.06964836
],
[
0.22856313,
0.50624063,
-0.40305151
],
[
0.20108861,
-0.45261351,
0.24673951
],
[
-0.34064438,
0.08812571,
0.29170497
],
[
-0.26867298,
-0.05238165,
0.14367666
],
[
-0.7067763,
-0.331269... | [] | null | null | null | null | null | null | 0.913956 | 0.539166 | null | CO_1073309312172568190911360 | 10733093121725681909113602142034948238543865027544510085701399846571559164393948212426488301914073300318515468208002814165358697898163923917070763698271857 | 4392986754301854157689568147683425190069015485301642485157469742079182741100584334863520010869393128688813105207761700380418411243454858992726591254638766 | [
[
5.1757525,
0,
0
],
[
0.00002837,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.9066047,
3.4129282,
3.31629106
],
[
3.42521931,
2.27254171,
5.92682359
],
[
4.46141874,
2.25242537,
1.13414212
],
[
0.74356979,
3.27421602,
8.09261123
],
[
1.81228125,
0.62190624,
1.24383169
],
[
3.18748839,
4.98481219,
... | [
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_2395"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065431533353662421875384 | 10654315333536624218753841139602117613125108496373105151738300558919855840212554759556770388351700898689091956461655846121708418197821290384640788887535814 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.622488 | [
[
25.66623482,
19.08733339,
-3.26704146
],
[
-14.27327022,
11.20942298,
-25.25354231
],
[
-28.50885811,
22.39646488,
-8.97671896
],
[
13.84171559,
8.35444436,
-19.54496333
],
[
-22.32561296,
-11.51815711,
20.88089163
],
[
-37.322597... | [] | null | null | null | null | null | null | 55.417029 | 32.038877 | null | CO_9360087706818319338809752 | 936008770681831933880975256290603062350710254857635883755200405844263241016379569855863154559916640506046134273229884853918387727385327128928772475860903 | 10714074925150274613188072109770160960172877540143886091778737610729925669492863037209928654079391479493028345686916061443611606958948093485454891235149028 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43993,
6.94737502,
2.30751598
],
[
4.41202299,
2.24997398,
2.38543902
],
[
1.54629,
6.90618402,
2.34107698
],
[
1.38785301,
2.33988998,
2.26173902
],
[
2.99932802,
4.644523,
0.00990101
],
[
2.99956298,
0.06201,
4.6151430... | [
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_198"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065192706536363787270609 | 10651927065363637872706094676446653497521502701538375939490477623310409998292285487884457719610447165604977271063158039664218272019779626594819566758983451 | 2025-04-16T18:33:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.472066 | [
[
21.05850742,
-79.27307182,
24.91775353
],
[
-21.05850742,
79.27307182,
-24.91775353
],
[
-54.31939218,
-21.48511583,
16.52811043
],
[
54.31939218,
21.48511583,
-16.52811043
],
[
21.05850742,
-79.27307182,
-24.91775353
],
[
-21.058... | [] | null | null | null | null | null | null | 85.72383 | 65.601698 | null | CO_7229834465745525933847203 | 7229834465745525933847203452772049854482516218077471907671502253139377094725646518964563077487140541314656147417705088889697441901744778759864806813240947 | 13213852730251317305037021028183144864140331678093555856947253143210334346375644740218409732145344832162128336181769339100287947278068340273752083813336617 | [
[
5.80608359,
0,
0
],
[
2.37673056,
5.70407655,
0
],
[
0,
0,
10.61438021
]
] | [
[
3.51287443,
3.38023059,
3.93785935
],
[
4.66993983,
2.32384612,
6.67652098
],
[
5.97565516,
2.32384806,
1.36928838
],
[
2.20715914,
3.38022887,
9.24509201
],
[
2.32450926,
0.52819229,
1.36933093
],
[
5.85830503,
5.17588459,
... | [
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_3218"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065903184707504093007619 | 10659031847075040930076196142359866296839122813943223633224847780317623216831449745685633589708128058664655389836336767085183231927082543983345689234335047 | 2025-04-16T17:49:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.647562 | [
[
6.32933546,
-11.08924009,
8.55395879
],
[
-6.32933546,
11.08924009,
-8.55395879
],
[
-7.073913,
-2.66127818,
1.98817516
],
[
7.073913,
2.66127818,
-1.98817516
],
[
6.31082329,
-11.0873372,
-8.45265896
],
[
-6.31082329,
11.0873... | [] | null | null | null | null | null | null | 15.368863 | 8.627314 | null | CO_4466400644453273690329926 | 4466400644453273690329926850415506832939333239651242725813782508139040809880177465796796906380509597763511279429656589159282220135499352610624003104221909 | 12393950300696195570352665699074890299595441360557981862757965072470909946570972383342336144068935674827581321774237623982789650341618947537705969939864497 | [
[
5.25503109,
0,
0
],
[
0.27950125,
5.58595395,
0
],
[
0,
0,
9.40829112
]
] | [
[
2.07032813,
3.310231,
3.4904089
],
[
3.46420399,
2.27572274,
5.91788233
],
[
4.64599391,
2.27572465,
1.21369912
],
[
0.88853827,
3.3102293,
8.19459222
],
[
1.93057762,
0.51725424,
1.21373682
],
[
3.60395451,
5.06869966,
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_3687"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1023027215109320485181167 | 10230272151093204851811676025703152372458792599746602117645957277421070157099454585170888078085046081209477923524729470202673838164175158464539179131011606 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,893.986192 | [
[
-1.47670151,
-0.97159451,
2774.67619599
],
[
1.47670151,
0.97159451,
-2774.67619599
],
[
1.44332892,
1.00731762,
-2678.84010888
],
[
-1.44332892,
-1.00731762,
2678.84010888
],
[
-0.02968545,
-0.00109145,
-15.30221354
],
[
0.029685... | [] | null | null | null | null | null | null | 2,774.676759 | 1,822.939896 | null | CO_8577092029158100113119478 | 8577092029158100113119478967973879266658156990332687707280807742522534988717291033072911917568256893602895608048302165293803486557495139488374470792422826 | 6180767826592231139060874174578646200209963136335804402342117547994058365790533532808880046906547377301021415650476966653467963460215252265022219923533251 | [
[
5.87586399,
0,
0
],
[
-0.00000727,
1.95862133,
0
],
[
-2.93796939,
-0.97943811,
6.66569748
]
] | [
[
-0.00025147,
1.4690127,
1.66642396
],
[
2.93813864,
-0.48982954,
4.99927254
],
[
0.00006204,
0.4896341,
1.08578747
],
[
2.93782497,
0.48954901,
5.57990908
],
[
-0.00002696,
-0.48971636,
4.41863605
],
[
2.93791385,
1.46889941,
... | [
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_6903"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1066006297511178394895995 | 10660062975111783948959955497013606473584157493400283601464094452144624489884873758105291036602670681328981995560672177496650669800498659195644170055753951 | 2025-04-16T17:45:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.155018 | [
[
49.60386552,
-90.37811683,
30.48857488
],
[
-49.60386552,
90.37811683,
-30.48857488
],
[
-108.32415272,
-2.99393982,
30.41906611
],
[
108.32415272,
2.99393982,
-30.41906611
],
[
49.60386552,
-90.37811683,
-30.48857488
],
[
-49.603... | [] | null | null | null | null | null | null | 112.554011 | 64.162218 | null | CO_1069377002123602344368230 | 10693770021236023443682304538643523416258501425152725674754228135407440733518869327717479616183697895951903848037264712558403978097044968172088192376248060 | 10014816594844487138693109715070773893770623359846122327130128941163977115306142596921118928959804032799216689340961245627128492273334579312601693593475058 | [
[
5.41021426,
0,
0
],
[
2.21468075,
5.31516224,
0
],
[
0,
0,
9.89067247
]
] | [
[
3.27336026,
3.14976032,
3.66936894
],
[
4.35153484,
2.16540207,
6.22130364
],
[
5.56822413,
2.16540387,
1.27592781
],
[
2.05667101,
3.14975872,
8.61474482
],
[
2.16601999,
0.49217918,
1.27596746
],
[
5.45887514,
4.82298337,
... | [
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_3248"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1064302865341349589972533 | 1064302865341349589972533107763240042107300759776185498448270195522979296038517684476087086870901798255536283820494713876453633920915633353584255970550972 | 2025-04-16T18:56:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.212734 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-6.79307326,
-6.79307326
],
[
0,
6.79307326,
6.79307326
],
[
0,
6.78923918,
-6.78923918
],
[
0,
-6.78923918,
6.78923918
]
] | [] | null | null | null | null | null | null | 9.606856 | 6.402763 | null | CO_1158381355313892856699867 | 11583813553138928566998672665373383801671807507965004404917430922459275445992164702508750586853644863032944341284573969590124286928861207204623272388102830 | 507147110652397038698203007129306404139516481194240884845634185755521066332165190309773593044966320041874508819994106161361510294453515883033728303264073 | [
[
3.04098299,
0,
0
],
[
0,
4.76476444,
0
],
[
0,
-0.00006183,
4.76476444
]
] | [
[
1.52049144,
2.38235125,
2.38238217
],
[
0,
0,
0
],
[
1.52049144,
0.92857035,
0.9285824
],
[
1.52049144,
3.83613215,
3.83618193
],
[
0,
1.45375583,
3.31096553
],
[
0,
3.31094666,
1.4537988
]
] | [
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_1911"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022817059081379010521440 | 10228170590813790105214400553200471178978896998371651168419210512982653179382799374447401326863891321697900522739505168252160348819447280089080834535478368 | 2025-04-16T16:55:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,030.442606 | [
[
73.4203544,
-86.79547772,
25.43548199
],
[
6.12753338,
-32.99263138,
50.90842236
],
[
57.27038155,
17.18958575,
-7.46397244
],
[
-54.77869453,
28.10766051,
-7.7395299
],
[
-54.63805411,
-35.11853643,
39.7285308
],
[
-15.28874554,
... | [] | null | null | null | null | null | null | 116.494494 | 51.034382 | null | CO_1908591390472491244316786 | 1908591390472491244316786623903752779956912666879580067739266856227433898128355942374961238218855107560061093348767786893724216311392544744270945725916698 | 851268278679980482719407916412126350678674286463935044910238088814218672266616542692096580289357436870750814940739103445109300166774119641771384961979922 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.35352002,
7.12782398,
6.99263798
],
[
4.462958,
6.981098,
2.1258
],
[
4.33003698,
2.22410399,
7.05958102
],
[
4.75983702,
2.07205702,
2.757013
],
[
1.49174299,
7.09985601,
6.87947798
],
[
1.52901999,
6.81624701,
2.277605... | [
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_7442"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022814100483066322328183 | 10228141004830663223281833858546057498197154520485370416755390245734171374014712662964602790797706398609976895794795386571828825114537253515353227314881781 | 2025-04-16T19:06:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,975.643933 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-25.95679963,
-25.95679963
],
[
0,
25.95679963,
25.95679963
],
[
0,
25.96581068,
-25.96581068
],
[
0,
-25.96581068,
25.96581068
]
] | [] | null | null | null | null | null | null | 36.721202 | 24.476553 | null | CO_2605098859961313174553199 | 2605098859961313174553199571560128311932863052876809251703685950908229855665010703131204805318694680659383953472135660943255390499030214813982632273133328 | 2045646653664699523000187679848305896101247561550545856210948871023324394939277289625328138858291424022039089577109725290583866154342048773915072081973518 | [
[
3.84202241,
0,
0
],
[
0,
6.01987312,
0
],
[
0,
-0.00007812,
6.01987312
]
] | [
[
1.92101114,
3.00989743,
3.00993649
],
[
0,
0,
0
],
[
1.92101114,
1.17316937,
1.17318459
],
[
1.92101114,
4.8466255,
4.84668839
],
[
0,
1.83669639,
4.1831223
],
[
0,
4.18309847,
1.83675068
]
] | [
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_1903"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1064627507470455590429669 | 10646275074704555904296692757901670520832873147319299789377592820946177040355205231354944832500258639543503924671351796079363463702724601547007672901950100 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.878156 | [
[
-28.72528251,
-30.47805931,
-24.45898997
],
[
11.20253878,
-22.11079757,
-16.81530293
],
[
26.69088963,
-2.05244355,
11.66515003
],
[
-10.35327496,
-21.64774549,
-7.96716239
],
[
22.00798642,
17.8556364,
-16.73727973
],
[
11.14367... | [] | null | null | null | null | null | null | 61.985209 | 27.542683 | null | CO_6042617799098619320403216 | 6042617799098619320403216626037584986553724345272381136936193912864152575229926856270644993088575493814539147954946398070240887736277799060873525305695551 | 2876749272903578215002056480787441698458875845286251129058479618661366852777450179059750106020587610226252514453610213319451517390038330842113382670963699 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.476274,
7.03586298,
2.462143
],
[
4.44630199,
2.35026,
2.39328799
],
[
1.46524402,
6.96605799,
2.24517397
],
[
1.500854,
2.360061,
2.27876001
],
[
2.94369001,
4.60213199,
0.02424097
],
[
2.96084498,
9.20989997,
4.6156919... | [
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_127"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1064638496133409964202787 | 10646384961334099642027875928954206071877651975197256308443828773837192516725442924695127204590919289534093309245753425492943116583125401803918294165408612 | 2025-04-16T16:44:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,921.386089 | [
[
5.88979811,
-24.43182322,
20.75308274
],
[
-5.88979811,
24.43182322,
-20.75308274
],
[
5.91557246,
24.42632434,
-20.7566858
],
[
-5.91557246,
-24.42632434,
20.7566858
],
[
5.88979811,
-24.43182322,
-20.75308274
],
[
-5.88979811,
... | [] | null | null | null | null | null | null | 50.142595 | 29.774966 | null | CO_1131411033713302765053869 | 11314110337133027650538692434195374099703816457288495794606607711090192757324705536796531826348573570504579830167955563737901448415355594591169037141399363 | 8715198894178794544681832365667582016587096197218279171051784118312950687854255155520173603472283824364570817597580654318853735856328360477163520945607364 | [
[
6.63013915,
0,
0
],
[
0.000033,
6.3844278,
0
],
[
0,
0,
11.32974411
]
] | [
[
2.40312614,
3.78340595,
4.20325436
],
[
4.22704601,
2.60102173,
7.12649014
],
[
5.71808017,
2.60102393,
1.46157263
],
[
0.91209205,
3.78340407,
9.86817205
],
[
2.40310971,
0.59119217,
1.46161808
],
[
4.22706251,
5.7932357,
... | [
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_3813"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065288155303096099831819 | 10652881553030960998318194984538915244760606763494911405677274555007353912198651170664743419994591546438012538904696309423336639444152567199821455762818973 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.794322 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-2.78211197,
-7.8531573
],
[
0,
2.78211197,
7.8531573
],
[
0,
2.75560971,
-7.82525583
],
[
0,
-2.75560971,
7.82525583
]
] | [] | null | null | null | null | null | null | 8.3314 | 5.542555 | null | CO_6632110705409921295387603 | 6632110705409921295387603116581238594551539138387782398357945877645468290713021193451241620556994885516237896712062742553273275950624567643980118444127758 | 334635551303778409024889696240930426338572985438694685930860326836068252815367886181700113107545881616336409048375171600891949956646462026478494808648472 | [
[
3.10031909,
0,
0
],
[
0,
3.97451067,
0
],
[
0,
-0.00005836,
4.46073035
]
] | [
[
1.55015955,
1.98722611,
2.23036527
],
[
0,
0,
0
],
[
1.55015955,
0.77456221,
0.8693307
],
[
1.55015955,
3.19989,
3.59139985
],
[
0,
1.21264029,
3.09969678
],
[
0,
2.76181193,
1.36103377
]
] | [
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_1670"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065235313951872220454786 | 10652353139518722204547865545195426540227228569598293208197131960743914397698849060351965858189623692746433558461565601781888051786231704440215095664537603 | 2025-04-16T17:55:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.303602 | [
[
-11.35814409,
38.87859541,
-65.73474522
],
[
11.35814409,
-38.87859541,
65.73474522
],
[
-11.26402943,
-38.87640571,
66.06180268
],
[
11.26402943,
38.87640571,
-66.06180268
],
[
-11.36166307,
38.91801273,
66.01892216
],
[
11.36166... | [] | null | null | null | null | null | null | 77.475254 | 56.347286 | null | CO_1215250246791799568128687 | 12152502467917995681286878006563887024636479252678483755258496142938014244577064174184538466558501669931945712500826926794105243904432092057870776672370341 | 9404605675251302898484070635227757484304147241359529464833227991472178576327097628059131093428499631862222915128256370991158271133601219781627454592546041 | [
[
5.40866117,
0,
0
],
[
0.00002515,
4.70982379,
0
],
[
0,
0,
8.88917763
]
] | [
[
1.96039442,
2.79103712,
3.29782161
],
[
3.44829194,
1.91878647,
5.59135637
],
[
4.6646313,
1.91878799,
1.14673186
],
[
0.74405507,
2.79103575,
7.74244622
],
[
1.96038205,
0.43612533,
1.1467675
],
[
3.44830432,
4.27369841,
... | [
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_4488"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1064187927574389925889236 | 10641879275743899258892362515206323527021272715579700571848009378002348931091766945918020121731991807071869661007073666625797999422525497714803925034865063 | 2025-04-16T18:07:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,974.856942 | [
[
-323.26844551,
199.98072277,
-153.15042676
],
[
-162.21179436,
197.55017647,
-288.71865481
],
[
-12.28908289,
240.31667485,
-23.55463725
],
[
70.52398563,
-169.40374246,
269.0745604
],
[
-909.83619719,
1604.10218883,
1542.06902722
],
... | [] | null | null | null | null | null | null | 2,403.938981 | 524.229156 | null | CO_7024054997911782979852716 | 7024054997911782979852716972788139256332156767124789236142901104547242487066798155614184148338144779855756091636164737349826979603624691219220337098695709 | 9444026913882514698911976783935459574169252702342305271252046292108625799384380328832148132444739078696541820127169445776704295169011704054095286040397454 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
5.53771498,
4.93116001,
0.27288702
],
[
5.37345424,
3.43372121,
2.8449658
],
[
-0.33996675,
4.22124624,
4.8109928
],
[
0.21752302,
3.35807898,
1.229013
],
[
-1.74705377,
2.60716624,
4.72208483
],
[
5.3705472,
1.76919825,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5660"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065052966678625075239471 | 1065052966678625075239471621405670022547899963509631104488123440253316094233114468750451064250182388618822751325393184594923000132790110909746963176293823 | 2025-04-16T17:19:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.27222 | [
[
2.07066892,
18.2651664,
-30.92389338
],
[
-2.07066892,
-18.2651664,
30.92389338
],
[
2.12807379,
-18.2804045,
30.98639168
],
[
-2.12807379,
18.2804045,
-30.98639168
],
[
2.08426999,
18.3010857,
30.9498359
],
[
-2.08426999,
-18... | [] | null | null | null | null | null | null | 36.039678 | 27.441266 | null | CO_6775068949610138339097190 | 6775068949610138339097190669738146468623701634495631503500689564107542469443493364946677755031290629132297082586422254136378384353338692567669057893094693 | 12700312991347588907861266961022543698688926372400647601784366660633502594200667346039033229289646324524715527122702464874658952743042036004604240465337424 | [
[
6.04139706,
0,
0
],
[
0.00002552,
4.75251517,
0
],
[
0,
0,
9.61883479
]
] | [
[
2.189731,
2.81633613,
3.5685191
],
[
3.85169163,
1.93617921,
6.05031574
],
[
5.21032519,
1.93618086,
1.24085989
],
[
0.83109744,
2.81633469,
8.37797507
],
[
2.18971835,
0.44007865,
1.24089845
],
[
3.85170429,
4.31243685,
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_3977"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065024572109140810617640 | 10650245721091408106176408069320625445901629650341421636046463196943279374869327137233153913222065186796887646011353217461709278775162644640452595474094223 | 2025-04-16T18:39:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,908.06941 | [
[
-0.76199146,
-30.47849306,
17.48421513
],
[
0.76199146,
30.47849306,
-17.48421513
],
[
3.50517564,
18.42304577,
-15.91650541
],
[
-3.50517564,
-18.42304577,
15.91650541
],
[
-0.76199146,
-30.47849306,
-17.48421513
],
[
0.76199146,... | [] | null | null | null | null | null | null | 57.594507 | 34.514769 | null | CO_8420278618364793500738599 | 8420278618364793500738599081334613202604500537094682941697282562141022319004456049272462798107412182875332301436492245231203898468862601384549283019585830 | 4602169521076412495951458127230955769538398899940050264280052770786211913774459514519839523837228547419809433876266965528358846102509542864175270478587912 | [
[
6.60114743,
0,
0
],
[
0.35109762,
7.0168387,
0
],
[
0,
0,
11.81829673
]
] | [
[
2.60065848,
4.15817194,
4.38450379
],
[
4.3515863,
2.85866649,
7.43379307
],
[
5.83610073,
2.85866889,
1.52459741
],
[
1.11614413,
4.15816981,
10.29369959
],
[
2.42510981,
0.64975286,
1.52464478
],
[
4.52713497,
6.36708578,
... | [
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_3720"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1062789107749136910358473 | 10627891077491369103584738890292041154857510763616770733145092715981806512628312722895794019839307949053111738660832531816255798836365088803542232289859550 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.540151 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
2.47600129,
42.36451029
],
[
0,
-2.47600129,
-42.36451029
],
[
0,
-2.48633509,
42.4099865
],
[
0,
2.48633509,
-42.4099865
]
] | [] | null | null | null | null | null | null | 42.482806 | 28.306537 | null | CO_1048916597996499397253783 | 10489165979964993972537830833506826251546920970034945375791609068732815316816215686457980581127190895516860299052529191396954011780457004687507634148163479 | 9273367680924666205938858140986983985473916684475925588642873009854752298478019743752499881973775429898871025906442332226501791238553874773082794304471920 | [
[
4.1075522,
0,
0
],
[
0,
3.46549458,
0
],
[
0,
-0.00007828,
5.44033654
]
] | [
[
2.05377599,
1.73270809,
2.72016844
],
[
0,
0,
0
],
[
2.05377599,
0.67535859,
1.06024152
],
[
2.05377599,
2.79005766,
4.38009531
],
[
0,
1.05731831,
3.780411
],
[
0,
2.40809787,
1.65992588
]
] | [
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_1842"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022295618394679239551429 | 10222956183946792395514294137401406464427743806766026640242682332724670878724497115869391047665460534488747056779617753475204662685428921589610759391925568 | 2025-04-16T18:11:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.018021 | [
[
-39.39821288,
4.39790747,
0.98958913
],
[
39.66206563,
6.07823723,
-16.01928145
],
[
40.77679095,
-48.1693237,
-32.12596098
],
[
-62.76340364,
53.45388317,
-0.86419389
],
[
-19.69029117,
103.87665521,
4.82381601
],
[
-17.37433773,... | [] | null | null | null | null | null | null | 125.171729 | 52.928891 | null | CO_3839144839793673517976970 | 3839144839793673517976970702456004513070804157308937452568512155498658873599132639992966596429500217525833897930043614659449780634008493459918555595813645 | 10131860850630985960786547651691117814479502066741860015989605393652794354154674279356718956607544492430833420330253169372115189012609338543093034421306074 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.818886,
6.48986001,
1.17332699
],
[
3.72230501,
2.685367,
1.35308601
],
[
0.01502101,
6.88908397,
1.21693299
],
[
0.03816998,
2.90485798,
1.181475
],
[
5.65805222,
2.85637423,
3.62058079
],
[
5.86989224,
-0.80984879,
3.5... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5188"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022442486192572125407173 | 10224424861925721254071735326919665902001549848632718986840922414442954610545149685659033092915114798632770385532449954757760112727493918156144503593204326 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,026.975737 | [
[
3.00247522,
27.68804842,
32.80815914
],
[
11.28493431,
-129.01574453,
20.59952726
],
[
62.27461204,
110.89855038,
9.94154791
],
[
-28.10577149,
109.51829337,
-28.03060984
],
[
52.45822835,
30.80343755,
-17.00926216
],
[
-17.392864... | [] | null | null | null | null | null | null | 139.697434 | 70.106309 | null | CO_1168088421217792242906801 | 11680884212177922429068019828507266207580468821535494620729238385936693591282491529675261509599317977004490910940216575917924067372807282571398579631514899 | 4357643889168187242342488154999953055673081161493174637138006649700831114954285019262444820519458075553597907433535026190616574968409120885388249858680912 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.92264647,
4.36153843,
6.30739864
],
[
3.62035398,
-0.156463,
1.44211702
],
[
2.00499746,
0.31883543,
6.23370261
],
[
3.69437302,
2.94259398,
1.1379
],
[
-1.89096553,
4.46781944,
6.14087661
],
[
-0.188593,
6.89096499,
1.2... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7621"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022478228078117257445139 | 10224782280781172574451399587291063174581165984607770477037761939824558996922028886095699425631678919631150516672272949815898011139377385948803300728580383 | 2025-04-16T20:15:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.887331 | [
[
0.88469304,
-20.44804256,
15.88896068
],
[
-0.88469304,
20.44804256,
-15.88896068
],
[
0.90360414,
20.45358389,
-15.89080072
],
[
-0.90360414,
-20.45358389,
15.89080072
],
[
0.88469304,
-20.44804256,
-15.88896068
],
[
-0.88469304,... | [] | null | null | null | null | null | null | 45.486465 | 29.080979 | null | CO_1217699916234396430985229 | 12176999162343964309852292375046020536933611496139421185722676741813556141426502467050921431528687069778327140176713830095228998769036995327735444274734316 | 13328117797132303342311521924693582476422748965863880365148123015846187124990819428079430244458569372990071409025545257283333399278572107581534996182939899 | [
[
5.87447909,
0,
0
],
[
0.0000322,
6.25222222,
0
],
[
0,
0,
10.51402585
]
] | [
[
2.12923521,
3.70506111,
3.90062868
],
[
3.74527608,
2.54716118,
6.61339748
],
[
5.06637191,
2.54716333,
1.35634239
],
[
0.80813938,
3.7050592,
9.15768389
],
[
2.12921923,
0.57895011,
1.35638455
],
[
3.74529206,
5.67327235,
... | [
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_4582"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022607330711009748853065 | 10226073307110097488530657617737818889144102049580040814271857927259197115533242678237537308492524775127269827992315934540142953630162854807412306313522432 | 2025-04-16T17:52:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.26327 | [
[
-39.19903451,
20.00332797,
104.42136838
],
[
21.25361415,
7.90357972,
-125.66895194
],
[
-19.80299502,
25.22520709,
-42.62024697
],
[
-73.88758342,
7.78269722,
2.3560633
],
[
50.84067689,
1.06440765,
10.62827975
],
[
13.04253161,
... | [] | null | null | null | null | null | null | 135.141458 | 54.690012 | null | CO_4055616573155831811274564 | 4055616573155831811274564497202511537771306255934272149882447839084948115878801382133540026446946427933584875731769427313425889078457220459928461990880059 | 12191447016285199046386077910470619824298573940494792004137797839493215377280202577820126408739633095758756336079243866118141106075840236641019373378143080 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.93289701,
3.18663999,
3.42311899
],
[
3.39414098,
2.28041501,
6.02737799
],
[
4.29815098,
2.10269602,
1.546825
],
[
0.90101402,
3.44014098,
7.887199
],
[
1.75221399,
0.30272997,
1.28245498
],
[
3.358034,
5.21312702,
7.94... | [
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_2812"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022743310927620739384301 | 10227433109276207393843013282039631278292345602695701032206686479711559370875009276050201569342038047769480200530100998521467321963742014740500734934378826 | 2025-04-16T20:39:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.697588 | [
[
19.56422409,
-81.61412124,
2.80179261
],
[
-32.41321635,
63.42982518,
55.99448184
],
[
-24.63872581,
21.86290375,
-35.62988436
],
[
43.6250391,
-21.63399068,
-13.09585776
],
[
-3.72283163,
20.53131294,
-5.31507051
],
[
25.64785543... | [] | null | null | null | null | null | null | 95.604535 | 50.979364 | null | CO_9783790640029240947797628 | 9783790640029240947797628800096205688630781935819983365805038143232078230841813846064858485896140970921726136788749490328618176707098008875660737819717064 | 4999793508984239380453793467053439580939473556607996436254205614200963074382208191790820220790991372504936346105919866190659773590480906360345687841065876 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.886105,
6.79111803,
1.112068
],
[
3.80170499,
2.73646102,
1.12609898
],
[
0.00582502,
6.60798899,
1.20883701
],
[
-0.17298201,
2.84088098,
1.383636
],
[
5.63441921,
2.75439923,
3.75318679
],
[
5.67651225,
-0.91404077,
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_5233"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1022711098166169358866003 | 10227110981661693588660036085826787255142136696209005547622437923945764672943889570463130560261833382304298465922320427734907118796694837954286026000640300 | 2025-04-16T18:01:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.161519 | [
[
-12.82172046,
25.04019634,
11.47888673
],
[
3.61052643,
-7.57468931,
19.42288434
],
[
17.27805432,
11.29412767,
-1.62683571
],
[
-2.96412839,
-30.86939197,
3.87993412
],
[
2.65700354,
-12.14064151,
-4.74660452
],
[
-1.38532241,
... | [] | null | null | null | null | null | null | 33.924681 | 20.721497 | null | CO_5735911859485533366304910 | 5735911859485533366304910455482310487347413637656169312784198884991032418113368094657867170423496849669783240596792900120198593606298486815359447849992448 | 859776766587351921536901841130851927104630989952463784502109454086237182585932213280907564660473710046889636930102997952260085750449633246054822436495194 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45213601,
6.87418398,
2.29698699
],
[
4.442889,
2.32096099,
2.33705999
],
[
1.48457,
7.00844599,
2.34931002
],
[
1.45731102,
2.40198099,
2.318588
],
[
2.95571101,
4.666696,
0.02790198
],
[
3.00311402,
9.28924301,
4.61397... | [
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_21"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1065513870692411271074398 | 10655138706924112710743986550868925900107482246747740102058418662428808233192274115020483746633031938924780278068238105676247630583530538520473363525066485 | 2025-04-16T18:46:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.514742 | [
[
11.81432584,
-9.34324273,
64.92300318
],
[
36.09055761,
1.86269611,
-61.73073127
],
[
26.36812776,
-10.95784909,
-38.52612741
],
[
-13.05525783,
2.27848799,
-2.51978441
],
[
42.0136581,
22.93805772,
-17.36926553
],
[
-5.09005438,
... | [] | null | null | null | null | null | null | 105.23282 | 39.77938 | null | CO_8612817031239647152869596 | 8612817031239647152869596655076316775411692307466523001128972984418828479831567044272646053959508750005661006494793966847207108472756069852536791862861707 | 10970174603559205031792587554383521936424212577225756231179686522212839305067461934422618918756019081986152084339542199980474821167606744206760227218415534 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.93377301,
3.19424099,
3.44123198
],
[
3.35072701,
2.32731001,
5.89182399
],
[
4.297434,
2.08541399,
1.54266202
],
[
0.69471998,
3.44170401,
7.842154
],
[
1.97719301,
0.11261601,
1.38607598
],
[
3.13973399,
5.19190702,
7.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2776"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1064562300314802095487825 | 10645623003148020954878255339253224215957375697037803495399232377282727513370483990354408166712505610980247725362870027157200361559887142940009658561810978 | 2025-04-16T16:46:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.53696 | [
[
2.50878612,
-22.24611353,
-13.98783393
],
[
5.04722285,
28.60273494,
-10.41624891
],
[
-9.84725148,
-9.95102808,
8.03762247
],
[
11.5966489,
12.68590054,
12.62669782
],
[
19.04537643,
-28.28755008,
4.70358413
],
[
34.29925221,
... | [] | null | null | null | null | null | null | 71.560715 | 35.727862 | null | CO_7394898999406939419487707 | 7394898999406939419487707840924478711576096699220791600702240718112491635072667922166492747897986557504202731890823575465878056248177329594234370703214224 | 5692856570221659312183461263317004695663840016059035156027539031630598384165151170747704288225390635667940574332634742103896201522737863190576877073169407 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74535602,
6.55706801,
1.27189001
],
[
3.72294902,
2.758133,
1.24848
],
[
0.06896503,
6.74639302,
1.19621602
],
[
-0.03042198,
2.94999902,
1.10492199
],
[
5.72418524,
3.06737921,
3.58893779
],
[
5.71241825,
-0.89662576,
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_4689"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4734099971219660934816222 | 4734099971219660934816222518977215131514612832405869580001977117670073725228567105414475911061309588971942199441290727458140581554977863307035872044230645 | 2025-04-16T17:14:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.1151 | [
[
12.19389066,
-13.33853244,
24.13161088
],
[
13.0437349,
13.3196842,
15.0732866
],
[
-8.978559,
-14.36071727,
-9.04766177
],
[
-12.52442546,
16.26330636,
4.81481176
],
[
-18.93673742,
-2.09375697,
32.52857194
],
[
-9.85793494,
... | [] | null | null | null | null | null | null | 39.831109 | 25.657979 | null | CO_5494774004052820943836166 | 5494774004052820943836166714018155601552953645483344536834046893893244452624181950171056714527061125285963866775237681726163340000491492813106103863685570 | 3282163458014496605053566455794087689383345665633852617802931559615999813515637763196859449087367476528360206145681433425125021474871364995526576089103517 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77116998,
6.65575702,
1.14302799
],
[
3.79257499,
2.73479702,
1.20484002
],
[
-0.03256398,
6.70890701,
1.17825897
],
[
0.03806801,
2.851777,
1.18431498
],
[
5.63592324,
2.88709921,
3.62993982
],
[
5.67722923,
-0.87990175,
... | [
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_6080"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4734246771809629573972528 | 4734246771809629573972528024776074153363671481789387836941405305426178433484141314178494159614778659776333457405938537999145576411282773205678865457950282 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.604831 | [
[
16.15421265,
-30.38096419,
18.47298547
],
[
-16.15421265,
30.38096419,
-18.47298547
],
[
-25.37206014,
-10.69818009,
10.73831824
],
[
25.37206014,
10.69818009,
-10.73831824
],
[
16.16270614,
-30.37550694,
-18.43810183
],
[
-16.162... | [] | null | null | null | null | null | null | 39.053972 | 22.713109 | null | CO_1296648121584667800464432 | 129664812158466780046443283336024514530107868166433497870680293285954518475439210537634808275842701525245296062565667398140061751129967669641158161281960 | 2618107335694946727577952428418718463342879492434668573369337771302603212744975550917107876706353898125809528840549194351223964887269076238366287062976256 | [
[
5.29409678,
0,
0
],
[
0.84047907,
5.57148176,
0
],
[
0,
0,
9.50217789
]
] | [
[
2.41692255,
3.30165487,
3.52524026
],
[
3.71765323,
2.26982672,
5.97693785
],
[
4.90822871,
2.26982861,
1.2258108
],
[
1.22634708,
3.30165321,
8.27636742
],
[
1.99668313,
0.5159141,
1.22584891
],
[
4.13789266,
5.05556766,
... | [
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_3051"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4745021774796880801608414 | 4745021774796880801608414094021364916976376028665492675133495143072141889976973572105208348621802304121158268691160711925952748291064920052414056893144575 | 2025-04-16T15:42:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.146485 | [
[
14.89255048,
-3.53900293,
-22.0043205
],
[
-7.01568254,
0.53354018,
-8.08267201
],
[
-37.41035963,
-25.02082346,
25.42791178
],
[
49.50723217,
7.43133456,
-20.29605445
],
[
12.18403986,
-17.10189352,
-30.31160944
],
[
8.92940272,
... | [] | null | null | null | null | null | null | 56.815652 | 33.975147 | null | CO_1159165837541904675856757 | 11591658375419046758567578860645604406950333657579452262869916716304690562624041387537855001071655758908597590972276720983239915334544027569413090236973238 | 7927181699139913950702089827971394742675676747698025257364576386454454131443089754655556582240169460521881037789799260165879874204258197389669923627135547 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79773499,
6.56910801,
1.216836
],
[
3.87641301,
2.772285,
1.24230202
],
[
0.09856302,
6.88815299,
1.20685598
],
[
-0.10296001,
2.93971102,
1.14352801
],
[
5.6175982,
2.92285223,
3.76412382
],
[
5.67114925,
-1.01145378,
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_6315"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4745158313479803341491834 | 4745158313479803341491834243806091280119283582970850271485954508468400723787110367758889734994104708234851556261423565539224193190492404117217539842005386 | 2025-04-16T20:08:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.993145 | [
[
-17.24541644,
-16.8572599,
32.94765205
],
[
-24.02622499,
0.33945497,
-55.42489637
],
[
15.10581944,
-46.41542062,
58.79886307
],
[
-38.08314755,
13.7065395,
30.04798771
],
[
-3.37975238,
-53.58699528,
36.07525665
],
[
-7.84355821... | [] | null | null | null | null | null | null | 132.660008 | 56.338017 | null | CO_1003667004542775876787122 | 10036670045427758767871226636332382700524548318041058727377072645144861757655695913010781228921107075984677036570935721662445104062319514750157673148360616 | 12743386979963302659814587886784000387714113475239422360308459400043636076688797960319443234404597064033766407328500179748967837603429403061985466030788620 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.60127101,
6.63912599,
1.32745198
],
[
4.125233,
2.92529602,
1.22551799
],
[
-0.12783801,
6.71854899,
1.247468
],
[
0.17834099,
2.86092399,
1.12860299
],
[
5.8853122,
3.04915821,
3.59197479
],
[
5.63993425,
-1.03626479,
3... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5925"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4737763106243003461709408 | 4737763106243003461709408114410020145889443074832430186295427948525251982166466178322766904005744577241256722684372883663916451641203685046513575776743058 | 2025-04-16T17:31:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.864662 | [
[
11.38446431,
-9.86083132,
15.94430184
],
[
-11.38446431,
9.86083132,
-15.94430184
],
[
11.39777122,
9.8701085,
-15.95858836
],
[
-11.39777122,
-9.8701085,
15.95858836
],
[
11.3971976,
-10.47918095,
-15.96603938
],
[
-11.3971976,
... | [] | null | null | null | null | null | null | 41.895032 | 31.895863 | null | CO_2491775975422852772527931 | 2491775975422852772527931047872459676719191888634144359159293022341781687483476491638416910590904549067399250341640868998450749142192002584768583583119135 | 6479115376405287749847440755305235533338857481766166779444289825472414570276302767011823585132199069859894805153575197849056923772742112642803872095300438 | [
[
6.69612974,
0,
0
],
[
0.00002829,
5.26756608,
0
],
[
0,
0,
10.66127009
]
] | [
[
2.42704175,
3.12155482,
3.95525516
],
[
4.26911634,
2.14601144,
6.70601499
],
[
5.77499098,
2.14601327,
1.37533732
],
[
0.92116712,
3.12155323,
9.28593295
],
[
2.42702773,
0.4877719,
1.37538006
],
[
4.26913037,
4.77979454,
... | [
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_3922"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4731889409588314858291891 | 4731889409588314858291891491154500558978781198133987167707003159607313997127550173406320226309989032295972750365115595843301762114955409823867683178000689 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.480889 | [
[
11.04001387,
-7.8967864,
65.34428006
],
[
-11.04001387,
7.8967864,
-65.34428006
],
[
11.03233183,
7.89989966,
-65.34293691
],
[
-11.03233183,
-7.89989966,
65.34293691
],
[
11.04001387,
-7.8967864,
-65.34428006
],
[
-11.04001387,
... | [] | null | null | null | null | null | null | 66.873735 | 65.68039 | null | CO_5217808470130480208426682 | 5217808470130480208426682419494459856832522674429819791403389612033260438936889775327934277414869332490229995211641764772562827184480035337234171463596052 | 12074186131797615760791769142997890807846816918940060686637290061594246580638660037424190753428449757531913774283266893838602984009641130039581574512832572 | [
[
7.90596183,
0,
0
],
[
0.00002782,
4.5307954,
0
],
[
0,
0,
11.96105945
]
] | [
[
2.8655475,
2.6849453,
4.43746791
],
[
5.04044234,
1.84585047,
7.52359204
],
[
6.81839292,
1.84585207,
1.54301431
],
[
1.08759691,
2.68494382,
10.41804576
],
[
2.86553371,
0.41954766,
1.54306225
],
[
5.04045612,
4.11124823,
... | [
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_4386"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4732358497657287586288238 | 4732358497657287586288238844824643810181428060367006368919030088251670126936408183867510486772777709583456938789971566294023172669169632015167666370330875 | 2025-04-16T16:44:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.040319 | [
[
4.2375935,
-18.65656926,
26.94299523
],
[
-6.21407103,
19.42399674,
23.40977145
],
[
-11.65163304,
17.68833318,
10.16047712
],
[
-3.24770368,
-17.36270976,
-31.31962693
],
[
8.4386802,
-37.36878036,
11.82582782
],
[
0.42370468,
... | [] | null | null | null | null | null | null | 54.657404 | 35.268972 | null | CO_1449475415551597594040769 | 14494754155515975940407691467678374293248250310190968200586509431728991670245067108207122854148131705972258067828082023832539061882656222114335741552137 | 12076912521880647804966268636908151051049096771682302405897026788785538305955474678960947221938739987852761514358538983757207640284559093183149247484317947 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84204898,
6.65366699,
1.08483897
],
[
3.80878199,
2.62983101,
1.21395198
],
[
-0.02415398,
6.71429599,
1.20413003
],
[
-0.06173001,
2.887381,
1.344576
],
[
5.60902125,
2.95417624,
3.66180682
],
[
5.66534724,
-0.87199277,
... | [
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_5367"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4732393726280959402863867 | 4732393726280959402863867312985905246605772610099106629197381050472695956508082801277542973006210858119962474611159923966988185120651185014458129841095919 | 2025-04-16T20:28:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,929.644728 | [
[
13.09175075,
-1.59107042,
40.49027709
],
[
-13.09175075,
1.59107042,
-40.49027709
],
[
13.09862108,
1.58475275,
-40.48204946
],
[
-13.09862108,
-1.58475275,
40.48204946
],
[
13.09175075,
-1.59107042,
-40.49027709
],
[
-13.09175075... | [] | null | null | null | null | null | null | 56.726932 | 50.231144 | null | CO_1123821760151703694179064 | 11238217601517036941790648349533170937598800497782329464970714166977133011658138765445199625503373736780893034568337075532038018323167584748812491825369778 | 5904663529211304113031402928800160384568999303698350793655750896179000932581314911357471922988308505085492468986049225825083947050145502732254182736397191 | [
[
7.31075071,
0,
0
],
[
0.00002759,
4.66850955,
0
],
[
0,
0,
11.16555604
]
] | [
[
2.64981164,
2.76655441,
4.14234167
],
[
4.66096618,
1.90195507,
7.02321448
],
[
6.30506122,
1.90195664,
1.4403918
],
[
1.00571666,
2.76655302,
9.72516442
],
[
2.64979809,
0.4322997,
1.44043659
],
[
4.66097973,
4.2362099,
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_3891"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4732174883342550782419855 | 473217488334255078241985591628975923847855970282144791460657356097780663621959810464155994453722315751420335390803707278866620115076923590098411961248586 | 2025-04-16T17:34:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.103214 | [
[
36.25354429,
1.92523631,
-5.37453936
],
[
14.34040697,
0.17145894,
28.55077317
],
[
-34.46977372,
-6.07098186,
8.7418311
],
[
-12.12168171,
10.28322768,
-7.9062595
],
[
0.76996032,
-49.31908666,
1.61458514
],
[
-3.47208306,
44... | [] | null | null | null | null | null | null | 53.682991 | 28.91878 | null | CO_3454792225863015969811428 | 345479222586301596981142854837571782966475842680330084841438285121160325163017035245507870672434040195515338815880933964150728239225750142850030831710322 | 7961903627205695896071299931854441925829668876730536303274467779810759916553248396374338954686235151541774165842227409065402356385033379719363588626614874 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76605802,
6.60412203,
1.26296797
],
[
3.72650101,
2.77960998,
1.15095898
],
[
0.05788702,
6.71414401,
1.20797598
],
[
-0.02823399,
2.892385,
1.056081
],
[
5.61752423,
2.99624022,
3.61728783
],
[
5.73217323,
-0.9973728,
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_6054"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4732262343710334315509493 | 4732262343710334315509493651543131016333177012780309549021751872632123153390448005791275920287843141429735858203949983995278022706066878456756000977496147 | 2025-04-16T17:31:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.652574 | [
[
-20.82569769,
-54.19920929,
-28.75299513
],
[
14.33949049,
46.94695994,
22.06996716
],
[
12.048276,
-39.01828424,
-9.20937495
],
[
-10.63917302,
70.46854651,
2.03689061
],
[
5.77937485,
25.38035798,
21.95342922
],
[
10.68969367,
... | [] | null | null | null | null | null | null | 108.107881 | 52.169679 | null | CO_9466619908551657956020093 | 9466619908551657956020093257432275965289672425719144632539054910051178735341902376420267436841359737666888544698037917425749843268729975142615631147627692 | 9761091056741279388749315914206626229162103857019387086271825424002181214103725432480410076935123756415847323352440873378889019052677669807898688182777034 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79482701,
6.73169999,
1.33276899
],
[
3.75731601,
2.84587101,
1.19099701
],
[
-0.03017702,
6.49953199,
1.20100301
],
[
0.08185901,
2.67307702,
1.20952202
],
[
5.73505322,
2.76534722,
3.53088181
],
[
5.68775621,
-1.06441178,
... | [
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_5335"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4736060442475535007297169 | 4736060442475535007297169761842945550532434824605222007099223696061561950329255230084439003827067289083265113313785026302040964311428165657438927531298329 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.98526 | [
[
0.03599604,
-0.03599604,
0
],
[
-0.03599604,
0.03599604,
0
],
[
-0.00441478,
0.00010504,
-4.23567646
],
[
0.00441478,
-0.00010504,
4.23567646
],
[
0.00010504,
-0.00441478,
-4.23567646
],
[
-0.00010504,
0.00441478,
4.235676... | [] | null | null | null | null | null | null | 4.235679 | 2.840755 | null | CO_8090808410751022316733835 | 8090808410751022316733835997462429548231694570266159602950230029275535566031526768977262362118272586436967064059181400513563746799017924440063533847182701 | 8019349533447258198586261359855431856944199813650816061382653087958529225649962610629775845260620095680900663936737382096213234643436366368235255466765026 | [
[
3.7456734,
0,
0
],
[
0.74170972,
3.67150322,
0
],
[
-2.24372568,
-1.83577953,
4.80463584
]
] | [
[
0.55615317,
2.75376782,
1.20115909
],
[
1.68750427,
-0.91804413,
3.60347691
],
[
0.18546668,
0.91787044,
0.78263598
],
[
2.05819065,
0.91785316,
4.02200007
],
[
-0.18544209,
-0.91785032,
3.18495379
],
[
2.4290993,
2.75357383,
... | [
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_6376"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4736994619406617899880225 | 4736994619406617899880225945715036270057387420438683956441709816874054210626241973235875015449462530983201281309068431741394510772005943875067345144650071 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.921718 | [
[
-0.18785843,
-0.28465967,
403.18316481
],
[
0.18785843,
0.28465967,
-403.18316481
],
[
0.15408719,
0.29786182,
-192.93315094
],
[
-0.15408719,
-0.29786182,
192.93315094
],
[
-0.05054841,
-0.00300849,
-24.537377
],
[
0.05054841,
... | [] | null | null | null | null | null | null | 403.183309 | 206.884727 | null | CO_1597071153130893211998811 | 1597071153130893211998811759152590656182428736043182915904057845952106009350517275413311099983509076841759022660406964259347958131455329128272983891508939 | 2321012701671336156798266425324679722156257736746273926212534322407169895340596280160258068553341945124336567676491023363623540417515990612305524538899820 | [
[
4.4725025,
0,
0
],
[
-0.00000726,
2.98166799,
0
],
[
-2.23627761,
-1.49087949,
4.95478117
]
] | [
[
-0.00019222,
2.23635931,
1.23869503
],
[
2.23640991,
-0.74557112,
3.71608546
],
[
0.00004707,
0.7454089,
0.80709324
],
[
2.23617052,
0.74537923,
4.1476873
],
[
-0.00001917,
-0.74541165,
3.28448372
],
[
2.2362367,
2.23619973,
... | [
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_6950"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4752470472551361867617940 | 4752470472551361867617940679929475362779421378769678811958575875328114039969960815076437165774678057927593236658085117331162654211278531445441578171430800 | 2025-04-16T16:28:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.585362 | [
[
-44.71100253,
28.90317123,
17.73441784
],
[
17.44966728,
9.65714022,
20.20682315
],
[
42.34800576,
20.26017733,
1.89417968
],
[
-10.00297571,
-2.84847211,
17.72041812
],
[
-19.46360999,
-29.51168422,
-21.29014897
],
[
-8.30970993,... | [] | null | null | null | null | null | null | 56.443063 | 34.152255 | null | CO_1012404335433027481760384 | 10124043354330274817603847826130763141209500656168213184810767349091962844658924271619157551539569889497543565470986506251705237956895913238047922407731225 | 5547131731002794244141455142957993598178441636169627926295298857569665737845363685453635508748400323995491747480906967312876301821936377401146765234549729 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.51493702,
6.93093099,
2.176628
],
[
4.39910498,
2.27693398,
2.29410498
],
[
1.46664401,
6.93649,
2.41041597
],
[
1.454728,
2.28430298,
2.34458902
],
[
2.98574103,
4.719353,
0.00277098
],
[
2.95211901,
0.069623,
0.0473899... | [
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_360"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4752696576804764790476768 | 475269657680476479047676815989838922741843455011727981652932892940772394043902745639721039792449490889103418151410164353309944583819063713648887934077444 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.754999 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-68.54377905,
-62.39172359
],
[
0,
68.54377905,
62.39172359
],
[
0,
68.52644921,
-62.37165819
],
[
0,
-68.52644921,
62.37165819
]
] | [] | null | null | null | null | null | null | 92.687522 | 61.782907 | null | CO_1271472757571770334611145 | 12714727575717703346111458676600134502199451151500681693948477887383842909369306397002778507898201145681049720118838637710294276465026993532925275230393465 | 7216291047041254434720776108969995010523525035769137880615448153671403797129893819138480675805194271283743649015538274558998624253132851420521990375879095 | [
[
3.77971925,
0,
0
],
[
0,
2.53810857,
0
],
[
0,
-0.00008134,
5.03593008
]
] | [
[
1.88985962,
1.26901357,
2.51796494
],
[
0,
0,
0
],
[
1.88985962,
0.49462412,
0.98142858
],
[
1.88985962,
2.04340306,
4.0545013
],
[
0,
0.77435719,
3.49939449
],
[
0,
1.76366994,
1.53653535
]
] | [
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_1791"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4749950798582415530081639 | 4749950798582415530081639759963133367976468478185564619867047090470388588507122864796088820187410241723269201669808207152949075925133742879878633054306915 | 2025-04-16T20:28:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.726216 | [
[
-37.63473873,
22.23897735,
-1.46214913
],
[
-29.4740857,
-1.78152454,
-59.48560171
],
[
35.12146083,
11.11174037,
3.23881835
],
[
20.71564532,
-13.63615616,
21.36646493
],
[
-3.05906157,
30.37986566,
15.35590324
],
[
10.82390431,
... | [] | null | null | null | null | null | null | 72.089295 | 37.634745 | null | CO_4025374749186979434111363 | 4025374749186979434111363612347473458279768950339002028373556631476426736077311931051377598341757106774558784710335380520136409515128838508838580738152714 | 9857371358054175159645639464450902436639789172504601120797586423566448596891098343287163681807073594045816398960117665854821381269813882608078605229348068 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79003599,
6.502969,
1.302043
],
[
3.79494999,
2.87847299,
1.25319598
],
[
-0.00842498,
6.56981599,
1.22970903
],
[
-0.03411902,
2.88071299,
1.09515899
],
[
5.75271023,
2.81747721,
3.54190579
],
[
5.79360325,
-0.97967378,
... | [
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_5348"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4749075306536398851760835 | 4749075306536398851760835955597906343163318255453502593030936558497481314614587471402359734617930945634903058095114602739079702545880368911160219696876317 | 2025-04-16T18:54:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.088162 | [
[
42.45502189,
-48.04013655,
24.04296026
],
[
-42.45502189,
48.04013655,
-24.04296026
],
[
-77.80767637,
-9.28205276,
33.1277936
],
[
77.80767637,
9.28205276,
-33.1277936
],
[
42.45502189,
-48.04013655,
-24.04296026
],
[
-42.4550218... | [] | null | null | null | null | null | null | 85.074331 | 44.846536 | null | CO_1003675311389569196991610 | 10036753113895691969916104673278667557355388791171780766116929379932652987753696242982569056705528476234036893032571197549226651463371861911278654922524931 | 3399151267582383919716797973909514281404576161513908663431337407947754609850678846713615326262344836017002049212335609395263385239811653519790554385371712 | [
[
5.11171385,
0,
0
],
[
1.33920389,
5.27300542,
0
],
[
0,
0,
9.22228773
]
] | [
[
2.64636145,
3.12477828,
3.42140314
],
[
3.80455643,
2.14822748,
5.8008851
],
[
4.95411648,
2.14822931,
1.18970416
],
[
1.49680143,
3.12477667,
8.03258419
],
[
1.97675962,
0.48827561,
1.18974113
],
[
4.47415829,
4.78473036,
... | [
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_3428"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4749607161218701784724447 | 4749607161218701784724447730350135015584752735077486289050600151550939036880487238329948856578423792102664048118025491409623400207766964279170867150303103 | 2025-04-16T16:06:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.309555 | [
[
-0.03442186,
0.03442186,
0
],
[
0.03442186,
-0.03442186,
0
],
[
-0.01847027,
-0.04777802,
-30.38156583
],
[
0.01847027,
0.04777802,
30.38156583
],
[
-0.04777802,
-0.01847027,
-30.38156583
],
[
0.04777802,
0.01847027,
30.38... | [] | null | null | null | null | null | null | 30.381609 | 20.270633 | null | CO_2754592662361341128910179 | 2754592662361341128910179102146123732800978265197156267901523116150564964536790786301122785043926860617764352117521362311563743905414649492216218095135095 | 3350961004620832908529835343563926095574354098754281493334332693825399025771250201706349263249827597055560025001810844472311590723808305077478681476630147 | [
[
4.19521159,
0,
0
],
[
0.62575262,
4.14828084,
0
],
[
-2.41051991,
-2.07417295,
5.36923124
]
] | [
[
0.46916191,
3.11136919,
1.34230752
],
[
1.94128283,
-1.03726092,
4.02692314
],
[
0.15648228,
1.037064,
0.87460375
],
[
2.25396227,
1.0370441,
4.49462691
],
[
-0.15645661,
-1.03704192,
3.55921938
],
[
2.5669011,
3.11115003,
... | [
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_6535"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4744111717919611607812328 | 4744111717919611607812328199258687544480170451338689056829098743947392901499650160254722499575540019656932844383650514345581293304303772488883219049056226 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.308934 | [
[
17.37727629,
-17.62190991,
5.34536467
],
[
15.13552584,
9.89709321,
42.76868835
],
[
-22.6609122,
-2.56227309,
-43.07995504
],
[
-13.04095036,
9.68514645,
-12.21554439
],
[
-41.14225836,
1.7328861,
-2.18884389
],
[
-19.77630392,
... | [] | null | null | null | null | null | null | 65.950292 | 33.048689 | null | CO_1279180540662657713917471 | 12791805406626577139174718104263825808317216407907144927369268399169793470660879344443456126641144513040678679227307806985849997729360828465005454311919872 | 3022699787665763585804882568389006499944522949645517406612708245280644265590609105285503621056937437918891468954037352340246432649475835745264315148922401 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.77408998,
6.559043,
1.25238999
],
[
3.77409903,
2.77726397,
1.192445
],
[
0.05702001,
6.71747502,
1.29310298
],
[
0.020576,
2.91901098,
1.14036099
],
[
5.70947121,
3.0056972,
3.60045083
],
[
5.73624123,
-0.88394577,
3.65... | [
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_5424"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4755724062905804279819325 | 4755724062905804279819325667636374326908380635920793207527370253067018319753917654637086272388119146112073584866651258822970780338866083203908762048788144 | 2025-04-16T18:22:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.892539 | [
[
-0.96776043,
16.53677889,
-14.5305253
],
[
51.51823632,
-52.65051543,
14.27487242
],
[
-1.54455201,
13.84789312,
18.54132577
],
[
-51.37081674,
-14.74533361,
11.02512571
],
[
-64.98223393,
75.67632823,
40.26260269
],
[
32.00699552... | [] | null | null | null | null | null | null | 130.922907 | 51.539182 | null | CO_3807726421568762836604403 | 3807726421568762836604403224132562781151066281028947913301418979464205965051768723836679082763600414519922656928364218911252101011545786330149922373410926 | 2097820202348562554434070610688982231811814497864317589478896624537670172252429414169580565171904082394476000023371096870534934963067044186243372157281302 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.39449601,
6.855022,
2.361482
],
[
4.31904602,
2.40956098,
2.24109598
],
[
1.50401901,
7.05847202,
2.47974899
],
[
1.61759701,
2.49829898,
2.19554302
],
[
3.06089102,
4.54645,
4.58413102
],
[
2.98529101,
9.26909501,
4.601... | [
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_561"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4755466867655625590753438 | 4755466867655625590753438818524701716111172741425093110527363233688235372432880525426123229505903241375744772859655632757324068227120745221023709126963348 | 2025-04-16T15:42:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.087298 | [
[
-2.01359984,
-24.3319928,
-10.87916819
],
[
-7.18587534,
30.26465021,
-1.25801721
],
[
-13.86336225,
9.81194089,
26.56906942
],
[
14.9964879,
-14.23717595,
-30.74636167
],
[
43.93791508,
-1.8929481,
4.39607452
],
[
20.16797944,
... | [] | null | null | null | null | null | null | 58.929468 | 36.830543 | null | CO_3215751082758909854028332 | 3215751082758909854028332035996506562543881811895133831823215626022846030648936079748672273887382896304305627426299202764061470354768042105299372244652922 | 1416832872512111009330601347818265158603748774394404411193525653233255906125057721039138938577008901990627099324793262254442623016012153506833520791542446 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85938001,
6.72074602,
1.14045201
],
[
3.80704603,
2.81855398,
1.20189198
],
[
0.107406,
6.62798998,
1.17847398
],
[
-0.027963,
2.75927698,
1.24737598
],
[
5.47605721,
2.83379122,
3.81538983
],
[
5.67798924,
-0.88064175,
... | [
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_6313"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4756793738002211151312198 | 4756793738002211151312198258510376097150507625669545139123210591647752370935391528412597157689173187543288897756022913682812478509422831159908911210350248 | 2025-04-16T16:09:45 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.27079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-63.47325128,
30.11227706,
31.92031774
],
[
63.47325128,
-30.11227706,
-31.92031774
],
[
63.4647929,
-30.11369749,
31.91883472
],
[
-63.4647929,
30.11369749,
-31.91883472
]
] | [] | null | null | null | null | null | null | 77.165469 | 51.441307 | null | CO_9449293916935216037348499 | 9449293916935216037348499271094984730935773437117906356590760624866078018933033311752429646203146815855613159170800057531209340114953107001928007968941019 | 4858998412854270763078722610953218441370294337967876168409971306157586580278154405203585156247281668865310280716692731533355593768195258756432097724222896 | [
[
2.86234543,
0,
0
],
[
0.88809223,
4.39605698,
0
],
[
-0.00000591,
-0.00005872,
4.5076854
]
] | [
[
1.87521582,
2.19799914,
2.2538428
],
[
0,
0,
0
],
[
1.60424761,
0.85671536,
0.87848155
],
[
2.14618404,
3.53928291,
3.62920406
],
[
0.27096579,
1.34125999,
3.13232516
],
[
0.61712052,
3.05473817,
1.37536044
]
] | [
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_1320"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4754087047450005022147079 | 4754087047450005022147079208161782797246238118373998786797806890954967370590501813007744606839560370296898931881957576072567835569351170677827390886646430 | 2025-04-16T16:29:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.926328 | [
[
58.74729994,
-47.5413962,
-4.85603429
],
[
-38.62772793,
44.98558065,
26.17062833
],
[
-56.53682327,
17.6323833,
-21.73613025
],
[
19.23168871,
1.51224992,
-48.99807422
],
[
7.30917149,
-3.97696611,
-13.96862895
],
[
32.20752412,
... | [] | null | null | null | null | null | null | 75.729853 | 43.916865 | null | CO_6952115195818905629620448 | 6952115195818905629620448484348768861304092380758809376740023763803260938082905251665586864024290947465415719465274875261425924918576093723351108023576883 | 10220832364930050275593421333105730872259990340656392674966734683216865955464852720928636195757614607947851201628089386172947331552513020128022370094235813 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.831072,
6.84460599,
1.094061
],
[
3.80670301,
2.78149898,
1.13904699
],
[
0.00259699,
6.60606897,
1.23500498
],
[
-0.17425299,
2.758825,
1.39110698
],
[
5.59576525,
2.78883623,
3.78685982
],
[
5.66773225,
-0.94106877,
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_5234"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4754308206731066298219951 | 4754308206731066298219951038401517155073613491353266042485763497854601196525003124593109653679431006312600771430662032879661634117884369793096444918291124 | 2025-04-16T18:54:05 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,904.773387 | [
[
-7.40602171,
5.76378708,
44.38440684
],
[
7.40602171,
-5.76378708,
-44.38440684
],
[
-7.39426802,
-5.7608907,
-44.3875201
],
[
7.39426802,
5.7608907,
44.3875201
],
[
-7.40458767,
5.76570412,
-44.36825934
],
[
7.40458767,
-5.76... | [] | null | null | null | null | null | null | 110.722243 | 62.431177 | null | CO_3184914984232027195200270 | 3184914984232027195200270985566666088186103364736184788693352044563097283880767311715245133967562186836946568011579123783779166234462804933704535742568824 | 10332789108596376702727833835221278267606718440978792319006455707784995162109615573550208143478754300556071724148035490512044797400530298020295789611200622 | [
[
7.88008302,
0,
0
],
[
0.00002481,
3.18119677,
0
],
[
0,
0,
12.19640381
]
] | [
[
2.8561659,
1.88517422,
4.52477884
],
[
5.02394216,
1.29602244,
7.67162508
],
[
6.79607292,
1.29602352,
1.57337439
],
[
1.08403514,
1.8851733,
10.62302964
],
[
2.8561536,
0.29457589,
1.57342328
],
[
5.02395445,
2.88662088,
... | [
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_4102"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4747772784952648348976612 | 474777278495264834897661257274734627725733530470639734735646867608377050851495675706374001484158290426114558811722746381254743552830525800183118827786711 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.57017 | [
[
-16.69068431,
77.79925989,
36.92694092
],
[
4.48194032,
-45.17455855,
-32.93796915
],
[
-24.63703271,
87.19083331,
-48.79893748
],
[
-19.90968216,
-20.12875123,
-7.87496478
],
[
79.83093136,
-35.34219524,
-134.62850188
],
[
-14.83... | [] | null | null | null | null | null | null | 228.964287 | 69.035999 | null | CO_1087121664425767495144716 | 1087121664425767495144716235158238037481897243515770978637509074988583812208392700194713858607810740042375678886076634269263610774297797938333055789661371 | 13285635136961403773698144682172076068732264500876184589973550219427545922872205535776080350391848127726442177713122271707425720988209213394074005220093080 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.87753401,
3.34675897,
2.938258
],
[
3.48387801,
2.60779501,
5.94199301
],
[
4.45759098,
2.19519398,
1.490945
],
[
1.13234798,
2.11894202,
7.92504301
],
[
1.67442398,
0.67203902,
1.42561399
],
[
3.17505397,
0.272406,
8.00... | [
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_2265"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4741400248189109521262362 | 4741400248189109521262362779450147879437279603174945847037603754545733041912650552299659600991521745770666576775352883781201587427437156978684883434341113 | 2025-04-16T17:18:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,069.146241 | [
[
-13.97483478,
35.14619299,
28.8838125
],
[
0.18014863,
18.62695375,
28.94638046
],
[
3.98938457,
-11.08257248,
-28.49947589
],
[
45.7555826,
38.20514272,
-77.60985531
],
[
23.9653289,
4.93828995,
-9.15257881
],
[
14.26150918,
... | [] | null | null | null | null | null | null | 262.124883 | 75.035802 | null | CO_3029289661677855750272575 | 3029289661677855750272575893335788889995757777270855972762075437566936820004450199968934630144000959187934502280779482181897240785541215772811760826513926 | 12221317334644634997932695124351637789199242347307409560039278787415827626040733790988540352164365388826549205658926643303201094782750270725726157618644644 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83513802,
3.26755702,
3.29762
],
[
3.65790202,
2.11792902,
5.99912802
],
[
4.38080402,
2.358533,
1.56366898
],
[
1.12207501,
3.11307901,
8.03387302
],
[
1.66036702,
0.52786399,
1.15195701
],
[
3.25544399,
5.43893802,
7.8... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_2203"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4739667113603716038641992 | 4739667113603716038641992405803660923252560975686019123520529893821784155796493925928320320056904745960285212795489559168117031212150415269324919376641354 | 2025-04-16T21:17:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.310994 | [
[
0.0161056,
-0.0161056,
0
],
[
-0.0161056,
0.0161056,
0
],
[
0.00465968,
0.02655804,
5.03799465
],
[
-0.00465968,
-0.02655804,
-5.03799465
],
[
0.02655804,
0.00465968,
5.03799465
],
[
-0.02655804,
-0.00465968,
-5.03799465
... | [] | null | null | null | null | null | null | 5.038067 | 3.366303 | null | CO_1031902858094506014375151 | 10319028580945060143751519657784204241357341874792072484960200389551572380722354214860263765044378452403532573493027911386285724697050925827054660041154502 | 3877306802270313722610345411372697684415446329343061340308077144114100551968981315459119289713988261156657502189083915851830269046569692537641606956893878 | [
[
3.60277942,
0,
0
],
[
0.88683,
3.4919267,
0
],
[
-2.24483751,
-1.74598887,
4.63486302
]
] | [
[
0.66500551,
2.61907875,
1.15871568
],
[
1.57976656,
-0.87314078,
3.47614704
],
[
0.22174528,
0.8729767,
0.75498126
],
[
2.02302663,
0.87296118,
3.87988146
],
[
-0.22171953,
-0.87295668,
3.07241262
],
[
2.46649143,
2.61889451,
... | [
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_6696"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4739170539728566755205321 | 4739170539728566755205321535468404673901153185167291863239195438533499772830852426451444715249492032176504729828428276651059024774472245540956676349465050 | 2025-04-16T18:16:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,931.258441 | [
[
-1.34061601,
-54.04745901,
22.01156172
],
[
1.34061601,
54.04745901,
-22.01156172
],
[
-5.66343176,
-13.65714539,
-2.99588489
],
[
5.66343176,
13.65714539,
2.99588489
],
[
-1.34061601,
-54.04745901,
-22.01156172
],
[
1.34061601,
... | [] | null | null | null | null | null | null | 74.559567 | 48.770816 | null | CO_9954303705186309350101250 | 9954303705186309350101250148959029745301610680718929913661618020699116162523414667821340977694545351497159238984579981679469657514833769537040554953466777 | 1884753983725659290217054144354494300805139729754690303306952448812511298311082912473139134918566634273365701331778885227478041225833569786178201108447381 | [
[
6.10276041,
0,
0
],
[
1.59884546,
6.29532279,
0
],
[
0,
0,
11.01028229
]
] | [
[
3.15943153,
3.73060264,
4.08473641
],
[
4.54217452,
2.56472057,
6.9255465
],
[
5.91460845,
2.56472274,
1.42036109
],
[
1.78699762,
3.73060071,
9.58992194
],
[
2.36000893,
0.58294129,
1.42040523
],
[
5.34159715,
5.71238216,
... | [
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_3383"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_4742921953875056556629142 | 4742921953875056556629142878296868263267968533994446556696199098115369125842604233454147264998119798057093243900488134557347604264730333010846471696641100 | 2025-04-16T17:10:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.520408 | [
[
8.21835179,
25.02479034,
-40.83193591
],
[
-12.71943395,
8.93490187,
10.97163874
],
[
-45.59260327,
-1.33163271,
1.66915649
],
[
15.64779733,
31.8270918,
14.26316037
],
[
7.8507714,
3.5440403,
-36.60918867
],
[
-33.79023412,
-... | [] | null | null | null | null | null | null | 107.376124 | 45.290449 | null | CO_6719768434562379535502289 | 6719768434562379535502289061139467481693639735101292170421015495325945448761634991861857845971669061960571042203563830889639161922762046870049279103877337 | 5914431026146211233391809261091485301387905417685540235469729292276807184763778740073847727668288881937675733223519586052563228046979429752681911466672133 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.605964,
3.28013699,
3.35635201
],
[
3.76253698,
2.09435401,
5.814406
],
[
4.46036302,
2.245384,
1.236829
],
[
0.84989301,
3.08676102,
7.96280001
],
[
1.75890898,
0.55741103,
1.35261801
],
[
3.30213399,
5.11670802,
8.1335... | [
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_2307"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |