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_8263724318988441640665878 | 8263724318988441640665878546138339653901252784586360307284367902847289789354770946730559581179226877694755115818757216033746292396226920087534568842204632 | 2025-04-16T16:30:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,895.47423 | [
[
-6.72250815,
-52.3959472,
5.75416704
],
[
6.72250815,
52.3959472,
-5.75416704
],
[
-3.3363192,
-40.63864826,
13.9421618
],
[
3.3363192,
40.63864826,
-13.9421618
],
[
-6.72250815,
-52.3959472,
-5.75416704
],
[
6.72250815,
52.39... | [] | null | null | null | null | null | null | 121.17275 | 72.468759 | null | CO_5659206753560808205387210 | 5659206753560808205387210431502487934412110815884429885316242236120468549372521631268917048816798254997542639642198584159618429827010309732178541581962602 | 10091574017399741498214720045053210363562066912935783210035474173534257732067048011188164728315332298634326026495305466921093253726621692767166820548900531 | [
[
6.88221423,
0,
0
],
[
3.44697387,
6.46300601,
0
],
[
0,
0,
12.74651972
]
] | [
[
4.5371452,
3.82997138,
4.72886793
],
[
5.79204308,
2.6330348,
8.01765193
],
[
7.339767,
2.6330371,
1.64434108
],
[
2.98942149,
3.82996938,
11.10217885
],
[
2.81365853,
0.59846859,
1.64439221
],
[
7.51552988,
5.86453784,
11... | [
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_3297"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8269718140154345084070599 | 8269718140154345084070599960038425809864950509946024002406912523545464212404279057048854891511708721388268545359431672367230456388910287826324236423317273 | 2025-04-16T20:19:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,031.313387 | [
[
18.88001801,
-88.42734372,
-22.58514182
],
[
-4.18314107,
-29.67124253,
36.20712357
],
[
-5.60718827,
-13.17031954,
34.05015483
],
[
59.40282114,
21.40876476,
-73.55336175
],
[
10.34664245,
-30.92634921,
7.57478727
],
[
-9.8096181... | [] | null | null | null | null | null | null | 96.938782 | 49.091673 | null | CO_1506277588322053729586998 | 150627758832205372958699864606646770096115151073811952849564049547959918368473524695576070287500622844685785055521279822892695534563042209596689763345054 | 10081530075689340743989106875678262601403483212111859200892676726310634919466732971399168738407487803217497096475509014798292984657517069617389026338529037 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.47621299,
7.05839598,
7.10184001
],
[
4.379515,
7.030678,
2.29356702
],
[
4.58171802,
2.40826302,
6.78745702
],
[
4.36197399,
2.32103799,
2.439388
],
[
1.56728199,
6.94802099,
6.905148
],
[
1.37491399,
7.00983598,
2.3694... | [
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_7419"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8269538775294521223995496 | 8269538775294521223995496267428775680985147453553791591661934165147686053416511265637570916954052619300823216511681541889117464575642797929769659653562962 | 2025-04-16T16:56:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.275067 | [
[
43.44447088,
-19.39117709,
-4.64375854
],
[
-23.88673915,
21.52558243,
1.50161544
],
[
-35.9678212,
-6.49403619,
-2.96438717
],
[
8.63041462,
12.12141585,
-19.86252673
],
[
-11.71892381,
-4.80559064,
8.63181383
],
[
13.80022721,
... | [] | null | null | null | null | null | null | 65.272393 | 29.734849 | null | CO_1701492424724852063661933 | 170149242472485206366193301229654827561494393894991720253361672681583163760174855278055952709557758331051102669288629744646330147985185996831061705182366 | 4657466226177905249216841559976752145561077965555315249522135978578080265345906405424115764532175776638417470613070179986994990323436789988459700433984730 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79770203,
6.78309797,
1.12791702
],
[
3.82590902,
2.82301701,
1.17513598
],
[
-0.02906802,
6.63081399,
1.23421
],
[
-0.08283799,
2.771857,
1.31692701
],
[
5.64152823,
2.82281825,
3.71018479
],
[
5.66908022,
-0.94596175,
... | [
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_5428"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8269613372295887243889869 | 8269613372295887243889869873287034765101771149232859535448142024123772951763575104957610687232859003816058084640992943627416811690038961617311108415245894 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.778063 | [
[
-23.77019442,
54.37229166,
21.23205157
],
[
11.84313671,
-118.86339001,
-6.429432
],
[
37.33405754,
46.46425498,
45.57958997
],
[
9.86954876,
-81.22720309,
53.39335089
],
[
-15.48130555,
-10.38747314,
-21.73880268
],
[
26.91802551... | [] | null | null | null | null | null | null | 119.624843 | 50.574076 | null | CO_9533661938262065219919384 | 953366193826206521991938423339496134949246217981763357016691954751583292546501709576467647311679305969162963642970894528150756016612519837304641058851151 | 7016852708633863774527210636842059396211916236154660625980435607051831104614098536123514364781811181302711356201527870337410001478628421322515613390907055 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48709398,
6.82530801,
2.37176201
],
[
4.42674,
2.50288599,
2.36715399
],
[
1.47907698,
6.89643298,
2.11676599
],
[
1.474721,
2.55805002,
2.32151901
],
[
3.00326701,
4.65205002,
0.02223502
],
[
2.90587701,
9.095246,
4.631... | [
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_202"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8268969119685168906134530 | 8268969119685168906134530714758047994392634991885217209416898222504003088398199080047964952197695427028220481138944675796753024415021937401736359359538556 | 2025-04-16T16:48:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,025.355325 | [
[
33.8887845,
63.16102621,
-39.29038558
],
[
19.85649587,
11.02902265,
25.21914848
],
[
54.15159916,
-12.89259333,
-27.64386665
],
[
24.05501491,
-27.66386212,
59.70691681
],
[
27.82490373,
27.23837346,
-50.97637763
],
[
-12.3210911... | [] | null | null | null | null | null | null | 221.448686 | 62.682423 | null | CO_5497350472235276456175280 | 5497350472235276456175280332178246212047538571433861336888607956025593480577036948051622623525227265912664113430531435216792266006821944120685716917247568 | 652644939973681723207276710709669813354722256528716701179199904209613925704848649668579631689016270793765938451440937853226988738242167370375206298784905 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.38060198,
7.18737399,
6.73374902
],
[
4.26127098,
6.717909,
2.46747499
],
[
4.46945899,
2.34671801,
6.87823298
],
[
4.42445501,
2.83173298,
1.82936702
],
[
1.34427098,
6.87647701,
7.14292099
],
[
1.45194998,
6.97878201,
... | [
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_7337"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8273725452518943138626083 | 8273725452518943138626083598334254339876771550354625936185499893843722536456405803336777374809817310401964170667543739752390282234767958656518781757366241 | 2025-04-16T18:32:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.766239 | [
[
6.85597728,
-15.25774469,
31.08117084
],
[
-0.30481623,
16.64509626,
-6.61818596
],
[
-26.25488512,
-24.83637925,
-14.35452559
],
[
30.00218278,
29.11867915,
-26.04990665
],
[
-15.09088937,
-10.73866084,
18.32307522
],
[
-21.65831... | [] | null | null | null | null | null | null | 72.624261 | 37.421491 | null | CO_4919529907587804411071324 | 4919529907587804411071324109600476684417240489813085002896422726945310871346989159801398502874607118232725311697001757946615892788396024037466178966637527 | 12026239513180145016764061170799463270290827509695726080304098073325145067564475391067917334920042388250999049415895672847715851859292891179760142128488549 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.732815,
6.74231301,
1.24261201
],
[
3.82964798,
2.85202799,
1.157678
],
[
0.04289601,
6.63248402,
1.18417798
],
[
-0.031721,
2.72939,
1.14279902
],
[
5.6114262,
2.79734022,
3.6316488
],
[
5.8222402,
-1.02224577,
3.586650... | [
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_6274"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8276874767772081275295681 | 8276874767772081275295681226581811340509091648193961862315861486205557858141301994004021388121459337217549171396075321221824704674355894243733472961033979 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.101746 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
10.27225768,
-13.05497102,
-15.76920446
],
[
-10.27225768,
13.05497102,
15.76920446
],
[
-10.27824636,
13.07947215,
-15.78769596
],
[
10.27824636,
-13.07947215,
15.78769596
]
] | [] | null | null | null | null | null | null | 22.933955 | 15.279508 | null | CO_8218287552501555081393008 | 8218287552501555081393008390706865081386890911508465842459306757582821323386476190703229349622819092015271483805632777901720588867808860180831478015382817 | 364245415477749433724161374878924076132232031450088066592148753686719543156219257164202646399237830541944999598200460539178558320652448654932519130793293 | [
[
3.21315675,
0,
0
],
[
0.75095662,
4.97821313,
0
],
[
-0.00000472,
-0.00006535,
5.04883427
]
] | [
[
1.98205404,
2.4890738,
2.52441708
],
[
0,
0,
0
],
[
1.7529277,
0.97016762,
0.9839434
],
[
2.21118038,
4.00797998,
4.0648907
],
[
0.22912429,
1.5188797,
3.50836156
],
[
0.52182715,
3.459268,
1.54047254
]
] | [
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_1444"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8280639096174494412855110 | 8280639096174494412855110114305844745974250101466011041730532923124702125240584178155275764074977667557773865190314092314957389331486378069439646665769770 | 2025-04-16T21:51:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,903.672907 | [
[
13.70202676,
-23.32776749,
34.55609449
],
[
-13.70202676,
23.32776749,
-34.55609449
],
[
13.724345,
23.33322446,
-34.57173832
],
[
-13.724345,
-23.33322446,
34.57173832
],
[
13.70202676,
-23.32776749,
-34.55609449
],
[
-13.7020267... | [] | null | null | null | null | null | null | 57.66893 | 46.893059 | null | CO_7702749771444674876973021 | 7702749771444674876973021558217758585513664406501819879047234698374611757704517769293631598890618458553492522815697563178096327029822752684397620435341292 | 9131474770552642050735201765920269310121624509650060214691733298684890684907696086448321290381006665918721626134560864206969325210224229825034773658928663 | [
[
7.61870762,
0,
0
],
[
0.00003219,
5.99331963,
0
],
[
0,
0,
12.13015619
]
] | [
[
2.76143417,
3.55163571,
4.50020143
],
[
4.8573057,
2.44168412,
7.62995483
],
[
6.5706564,
2.44168621,
1.56482823
],
[
1.04808348,
3.5516339,
10.56532816
],
[
2.76141821,
0.55497603,
1.56487687
],
[
4.85732166,
5.43834401,
... | [
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_3931"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8280896954139509151846523 | 828089695413950915184652395393329522242090802626990244827645582725683947178900705006006605381544482765230361203427167370328474367612005101638579123034582 | 2025-04-16T17:25:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,892.411776 | [
[
-2.68307178,
8.13795683,
48.57522288
],
[
2.68307178,
-8.13795683,
-48.57522288
],
[
-2.66977167,
-8.1335143,
-48.59416908
],
[
2.66977167,
8.1335143,
48.59416908
],
[
-2.68196645,
8.08356753,
-48.5811419
],
[
2.68196645,
-8.0... | [] | null | null | null | null | null | null | 93.969175 | 70.445118 | null | CO_4359123426680352457569937 | 4359123426680352457569937896333699738520649573731444276352220839677253796298751349967488811242309688325641802365412262571694125756969336334063397914585658 | 10773172133092830443459295967836994523607208306897424277560815857364933519712072714941147092246611609584900563917544299751067973961046042029194008112097931 | [
[
8.38471906,
0,
0
],
[
0.00002607,
2.97462555,
0
],
[
0,
0,
13.33938082
]
] | [
[
3.03907263,
1.76276025,
4.94881526
],
[
5.34567215,
1.21186502,
8.39056596
],
[
7.23128913,
1.21186598,
1.72082206
],
[
1.15345571,
1.7627594,
11.61855928
],
[
3.03905994,
0.27544753,
1.72087555
],
[
5.3456849,
2.69917785,
... | [
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_4200"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8275545190855270656724245 | 827554519085527065672424586916801056761654547931063696468813802457011128287854539838594189955914321938337553129652576851159476822744771748870007322506489 | 2025-04-16T18:29:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,954.957835 | [
[
13.26493108,
-45.00094447,
23.41633402
],
[
-13.26493108,
45.00094447,
-23.41633402
],
[
-25.48406438,
-11.46658011,
7.45650726
],
[
25.48406438,
11.46658011,
-7.45650726
],
[
13.26493108,
-45.00094447,
-23.41633402
],
[
-13.26493... | [] | null | null | null | null | null | null | 52.434417 | 34.047922 | null | CO_5049051570759058874162217 | 5049051570759058874162217592427521213435686095851405727788821125349096253649187981483145281811537175612603218619464727852704000373454550477078920510662531 | 5002159650140392295907733751665626626401804215149379886527306406390793545566161060652763564151305035353771006872477087792203867347415582145851816430121442 | [
[
5.4876561,
0,
0
],
[
1.15656833,
5.72486577,
0
],
[
0,
0,
9.87166568
]
] | [
[
2.67439263,
3.39255016,
3.66231769
],
[
3.96983154,
2.33231575,
6.20934839
],
[
5.20393611,
2.33231781,
1.27347591
],
[
1.44028808,
3.39254833,
8.59819028
],
[
2.0961086,
0.53011748,
1.27351549
],
[
4.54811559,
5.1947486,
... | [
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_2954"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8255998257965181954517929 | 8255998257965181954517929624563413412769784717585473933055451868291591315246749259025349968289928732338571957722909577751183967988106402751032200951457064 | 2025-04-16T18:38:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.390018 | [
[
-34.80366668,
38.10247144,
-21.44980525
],
[
-7.82711002,
20.42055416,
-17.85647587
],
[
16.35045273,
-8.13864964,
-60.29067642
],
[
21.01602582,
-24.89533734,
29.95390108
],
[
16.83990203,
-24.23512843,
-38.98553452
],
[
-8.79662... | [] | null | null | null | null | null | null | 97.045417 | 45.391817 | null | CO_4018982599150169896481877 | 401898259915016989648187761345702691976730170421850722982426842930917039573457075040716612433945574643160862709104428830067904562762286939506470362108598 | 13131445289651015625655145865041380497714627842794089061535369282998397320963722558402884020284057971488255268755866189561410228044151464771903209088391483 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90215001,
3.19245099,
3.35631602
],
[
3.33363099,
2.23017598,
5.92604599
],
[
4.48749103,
2.25408802,
1.27872301
],
[
0.66047798,
3.356,
8.05298499
],
[
1.87664001,
0.57208299,
1.281496
],
[
3.32212302,
5.003244,
8.04841... | [
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_1994"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8257283776687436258673639 | 8257283776687436258673639755926786308931625812625085299024980939016364790998693503472624954721698451171350051350248524155909879440729040249997788443781857 | 2025-04-16T21:22:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.085752 | [
[
1.46927144,
-14.46145056,
0.94662453
],
[
-16.3801662,
-7.37412561,
-0.30581652
],
[
-21.45058893,
0.73559424,
-45.37005685
],
[
18.98961567,
-6.85756534,
-5.36727691
],
[
10.0436034,
23.9148994,
44.65547279
],
[
-6.81136857,
... | [] | null | null | null | null | null | null | 61.047026 | 34.555102 | null | CO_4198828617211356113798877 | 41988286172113561137988771449796770209698498317269788395669225273526907379487692528036900330805815874384180878046769558273384057644181836060954280105413 | 7883754035633209782681375156993356102271880745517653326451566447521507697190722976526179429910159276640666731127182259364688986379811863412479994736972747 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.555279,
7.03005701,
2.27277602
],
[
4.44802599,
2.31161699,
2.30252901
],
[
1.637694,
7.06521602,
2.35079701
],
[
1.38632401,
2.339747,
2.38934101
],
[
2.95501001,
4.57595898,
0.15943999
],
[
3.01389802,
0.09630502,
4.56... | [
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_1049"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8253610838052515195301382 | 8253610838052515195301382634240519763318233025214630048885497913870167097622158179318747528376198073976992069009817478548365986308945978224690903501895631 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.92818 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-48.08620734,
-27.74804218
],
[
0,
48.08620734,
27.74804218
],
[
0,
48.04839222,
-27.73583352
],
[
0,
-48.04839222,
27.73583352
]
] | [] | null | null | null | null | null | null | 55.5179 | 36.998982 | null | CO_1267865158296956634733920 | 12678651582969566347339206573808848336449655239427031724412303907561454354300425398267029557978565852337756429573051712374537199006831448193846915603637448 | 5065176989490348237341905938970182827662693086904055527968895325003335750156694757585320248660883914024390311145253979520270603250539517522938632151923459 | [
[
3.68329798,
0,
0
],
[
0,
3.10755618,
0
],
[
0,
-0.0000702,
4.87842385
]
] | [
[
1.84164889,
1.55374294,
2.43921207
],
[
0,
0,
0
],
[
1.84164889,
0.60560324,
0.950733
],
[
1.84164889,
2.50188269,
3.9276911
],
[
0,
0.94811173,
3.38994601
],
[
0,
2.15937415,
1.48847814
]
] | [
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_1861"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8261706974836582650382817 | 8261706974836582650382817751302588054860290706949623464119217234358744215913354411286933450252057103644395931662640103909119895621745039899803770716444560 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.700105 | [
[
24.78658622,
19.5357071,
12.9720016
],
[
-20.35120649,
-5.10574012,
-9.83774355
],
[
-25.65186448,
6.61011914,
-0.35593826
],
[
21.90613393,
-6.21173411,
-19.09465162
],
[
-27.69852916,
-13.04056559,
21.69131854
],
[
5.37748472,
... | [] | null | null | null | null | null | null | 40.913935 | 26.5373 | null | CO_9987788260987246424988175 | 9987788260987246424988175565439006121424699826710307752849901274546194188584078142469520743172393039395675942073871086461217634360788111019263217083694404 | 7339692373557188018172670645968500860317280505336255427623351372808939400148297814825108851763763237981080361857992343710595765109445637902451598520811594 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42129402,
6.87038603,
2.154465
],
[
4.46929199,
2.38203001,
2.28957999
],
[
1.51320298,
6.97506501,
2.33663401
],
[
1.447137,
2.29146899,
2.43849502
],
[
2.96131002,
4.683116,
4.63472301
],
[
2.984773,
0.093439,
0.078336... | [
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_114"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8261709741716102860224948 | 8261709741716102860224948169035697913645376264347278201866871550233401528853361477171070857419547580490366160019129685094660556212026467830280857048214888 | 2025-04-16T17:44:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,907.342459 | [
[
7.71397922,
-8.79680844,
74.82327958
],
[
-7.71397922,
8.79680844,
-74.82327958
],
[
7.70061625,
8.79948794,
-74.83676854
],
[
-7.70061625,
-8.79948794,
74.83676854
],
[
7.71397922,
-8.79680844,
-74.82327958
],
[
-7.71397922,
... | [] | null | null | null | null | null | null | 75.744785 | 70.796118 | null | CO_1137718515364315744745826 | 11377185153643157447458266887866902378282196318437684899068937856831286862440872076661336450435650242141136637476637771172329186599286752275571277311572809 | 9479147751601745602138175646618738456382395205280615629810840778003814527564185507972019374486537976821083751091569264969143549029111636039197926301564948 | [
[
8.27991013,
0,
0
],
[
0.00002772,
4.24297283,
0
],
[
0,
0,
12.50962848
]
] | [
[
3.00108574,
2.51438185,
4.64098294
],
[
5.27885229,
1.72859117,
7.86864566
],
[
7.14089908,
1.72859268,
1.61378138
],
[
1.13903902,
2.51438053,
10.89584741
],
[
3.00107195,
0.3928955,
1.61383155
],
[
5.27886615,
3.85007765,
... | [
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_4009"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8261073142574680324058905 | 8261073142574680324058905782378781177091112748307698362692285200723851745993963000888526690045945020949498119755224850169508064913205924739852706785841821 | 2025-04-16T16:10:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.1667 | [
[
21.30401562,
-35.79865672,
8.40878496
],
[
10.28520785,
41.24948402,
-1.50304268
],
[
-34.56529466,
-41.62552278,
-24.89795399
],
[
-33.07359288,
71.53476644,
-0.42972166
],
[
-25.23540075,
4.67534688,
51.42375785
],
[
3.67836986,... | [] | null | null | null | null | null | null | 78.811611 | 42.940947 | null | CO_2388949842119569937197358 | 2388949842119569937197358225947983555185150865403785716118465404391313663332305193894837070026465023980295398492323438669186323928275534277886017388333003 | 709567014309166231021582611638911949096204745219272529499637866356859092381464256311866424100559631539156725088382074257893387857281437012948648635216573 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81469602,
6.56598703,
1.20744601
],
[
3.87173001,
2.76007799,
1.22491002
],
[
0.05226102,
6.82462399,
1.27625699
],
[
0.021899,
2.86533399,
1.15341299
],
[
5.66446521,
2.89208422,
3.61166881
],
[
5.6360622,
-0.97633679,
... | [
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_5984"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8258726695178443882430903 | 8258726695178443882430903466231131891596964588006355603481651342630420635160121887268551236581547756659125937502279184834769908647659417508821295028912473 | 2025-04-16T17:26:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.403249 | [
[
21.34717614,
-15.12606689,
88.67185843
],
[
10.06266851,
29.37079209,
-52.33420456
],
[
-48.7132676,
47.59749275,
-67.07189804
],
[
-31.21064506,
-12.47389092,
-1.8053892
],
[
-17.0339173,
36.69144461,
-55.09620188
],
[
-14.711317... | [] | null | null | null | null | null | null | 102.651003 | 57.515727 | null | CO_1318607846315897890942581 | 13186078463158978909425813860871944214361938403361451864643036869488628689592752691535442325360491572058534155767177858694026453572315552861615803435303716 | 456798242530110422180272861173287361643073075670538562222786556442709399568084602756012545056357000669151396788799568163552130854717492413714207355157073 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.805507,
3.23310699,
3.36370598
],
[
3.320182,
2.20084802,
5.86280201
],
[
4.54456502,
1.96707403,
1.44075698
],
[
0.81761801,
3.46615703,
7.81890598
],
[
2.07713099,
0.29706,
1.339555
],
[
3.20469102,
5.17595502,
7.91516... | [
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_2801"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1674418176266885423246135 | 1674418176266885423246135692051208745062014149077858787142715456265640623474405042484292811791013119926348750777920828146607135033197397737654138760844267 | 2025-04-16T17:11:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,037.175756 | [
[
-5.80971092,
10.690596,
13.50443645
],
[
-22.28646856,
9.67650602,
58.61573398
],
[
26.30306887,
23.07287707,
17.38995353
],
[
-13.13652736,
6.92849426,
37.66574665
],
[
2.43692003,
-2.84108394,
-28.07876555
],
[
3.84712127,
-... | [] | null | null | null | null | null | null | 78.963531 | 35.601152 | null | CO_2995094157336503196378999 | 2995094157336503196378999949121276504885879465561278830074939803266064377113645895090632971065054154281297094433697314273901012454718335540186091377791272 | 517097000986461309904677140580706218951487222810957799517103161920619794030728717537581247364743874364447969695981593133391832877975168502447981712694273 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.03657643,
4.64870747,
6.05749664
],
[
3.95123503,
6.79736798,
1.22535998
],
[
1.85927443,
0.68277544,
6.06198962
],
[
3.78337497,
2.83457101,
1.26051402
],
[
-1.82371356,
4.66194547,
6.10242463
],
[
0.03232903,
6.706892,
... | [
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_7665"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1674760956307153472673878 | 1674760956307153472673878481020797262106556539967611888944123859803476699728727191683536966318673434927516182457942685333546673739555682317768902709325406 | 2025-04-16T19:49:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,917.452103 | [
[
15.6211133,
-14.803557,
39.65836461
],
[
-15.6211133,
14.803557,
-39.65836461
],
[
15.59876704,
14.79949216,
-39.67526071
],
[
-15.59876704,
-14.79949216,
39.67526071
],
[
15.62275741,
-16.36766366,
-39.65634254
],
[
-15.62275741,... | [] | null | null | null | null | null | null | 59.540893 | 52.710479 | null | CO_6136043297219663487017306 | 6136043297219663487017306476759977745280996866759972818416923903279261613140199892312684972749319376806205435189680764418312450325404606730245818953846536 | 7769986389290351111900119419703928909628970107462690354721163657955010298301926141339269214749569411088466886651461316823936906412589878483197380488424844 | [
[
7.51519276,
0,
0
],
[
0.00002958,
5.33229173,
0
],
[
0,
0,
11.67581823
]
] | [
[
2.72391356,
3.15991112,
4.33164529
],
[
4.79130891,
2.17238061,
7.34417307
],
[
6.48138039,
2.17238247,
1.50621722
],
[
1.03384207,
3.15990952,
10.16960121
],
[
2.72389878,
0.49376538,
1.50626402
],
[
4.79132369,
4.83852654,
... | [
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_4475"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1672786333886607785548079 | 1672786333886607785548079977331015797288000821625726647509365135805156376798469027216094399459703939548006766698924307680762292396415424008019035987066054 | 2025-04-16T16:59:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.316296 | [
[
17.24261775,
26.81358413,
58.36465669
],
[
56.93288554,
-20.54485795,
-57.3073153
],
[
-39.87566359,
21.74523926,
32.46298815
],
[
-31.39799273,
3.24102928,
24.24009587
],
[
44.87844588,
-30.83837725,
-28.78759876
],
[
12.57090196... | [] | null | null | null | null | null | null | 83.352103 | 49.959767 | null | CO_7909613092352032583073921 | 7909613092352032583073921305166301438095493794342874510194414580852909573172330448877436366864617733221185299654163065790316857340585957580138536069854881 | 1971251057033626046249485459896982159760697010918361844566582929860514806457966077833131155178633437740805284236120653800050388099565111345417968818328141 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84873699,
6.66425302,
1.19198599
],
[
3.61089701,
2.84343002,
1.225703
],
[
0.20247502,
6.730028,
1.21300602
],
[
-0.10461898,
2.77115499,
1.21530397
],
[
5.69235021,
2.8615082,
3.7193458
],
[
5.72045423,
-0.99640975,
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_5206"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1679655876478856619740153 | 1679655876478856619740153878486634298065852506242422578388112602569768845762438289486832446179827761935843080622015100404687637603682680298093532889591540 | 2025-04-16T18:31:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.594886 | [
[
73.38259533,
-9.70272119,
2.37552706
],
[
-56.90792263,
-24.65867937,
-37.97062574
],
[
-18.98932179,
-39.93968,
19.83223964
],
[
-77.51152887,
-31.35970196,
73.62172981
],
[
-14.59687156,
19.01143703,
-17.68426127
],
[
7.60449367... | [] | null | null | null | null | null | null | 111.407482 | 49.702025 | null | CO_5731116962472729775565700 | 5731116962472729775565700117215860968503770521840495388147240724805503917831474166531708433344338671851974712503533283820600105034499655777639363728684193 | 53547613830028757778163572344336175293947653635272257044805654980115121948689329211469435334745831776580625663086264593603687002592556176378242349786737 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.69459198,
3.40553601,
3.25935202
],
[
3.89716999,
2.185748,
6.02416101
],
[
4.46504301,
2.20881399,
1.28676698
],
[
1.007941,
3.29623498,
8.12079001
],
[
1.79673499,
0.54575198,
1.29425299
],
[
3.31194102,
5.25205298,
7.... | [
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_2062"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1677070835181038569079433 | 1677070835181038569079433907737936475205708278370316881107693505768719801218399420867904297193939665705100277171168769519078686734490309776379561133771146 | 2025-04-16T15:14:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.575254 | [
[
-0.12883748,
-0.25260248,
256.74019722
],
[
0.12883748,
0.25260248,
-256.74019722
],
[
0.07549745,
0.07875057,
-104.88742215
],
[
-0.07549745,
-0.07875057,
104.88742215
],
[
-0.06491902,
-0.00668148,
-54.6324502
],
[
0.06491902,
... | [] | null | null | null | null | null | null | 256.740354 | 138.753441 | null | CO_1311337168651687443005693 | 13113371686516874430056933574092776180936177621980396147756298243195665713894425678587465388188055984779111825647086334376745222630736919283103595356953919 | 10758752470356000136299684230548756665498207612538451242990329801295320650270431171696062887314983893589607050773509312299008236050637911702568288119980046 | [
[
4.79196697,
0,
0
],
[
-0.00000778,
3.19464428,
0
],
[
-2.39601172,
-1.59737089,
5.30869411
]
] | [
[
-0.00020595,
2.39609926,
1.32717325
],
[
2.39615347,
-0.7988262,
3.98152014
],
[
0.00005043,
0.79865239,
0.86474276
],
[
2.39589698,
0.79862061,
4.44395068
],
[
-0.00002053,
-0.79865534,
3.5190897
],
[
2.39596789,
2.39592828,
... | [
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_6939"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1679820781277652308335603 | 1679820781277652308335603365282674885556432554634379781372486212845443830847507289594963210174663968501358088539761943387868408909494818066500600676198502 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.291414 | [
[
0.00314836,
7.16472529,
1.14903533
],
[
1.10926127,
0.90552799,
-3.71121754
],
[
0.0152381,
-6.47411065,
1.10024994
],
[
1.36031052,
-0.88721173,
-0.09894904
],
[
0.00751415,
-0.4786959,
0.67505489
],
[
-1.09061603,
0.90988671... | [] | null | null | null | null | null | null | 7.716878 | 3.430746 | null | CO_1193954495833571789758883 | 11939544958335717897588830146801979122379497248151861435625873342303508642636091429319864709537609776199043048186599740062696901665282409138047787847627687 | 11943020054218417329876855723149780063424530149871191406834651161995443240513876071416048271790314997959778935441338557673099170892335871285823752122013971 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90146349,
4.67995175,
6.08910487
],
[
3.82258499,
6.65756509,
1.21623344
],
[
1.90152346,
1.02985662,
5.97513326
],
[
3.79577187,
2.85126489,
1.22654205
],
[
-1.90169499,
4.76050127,
6.05700936
],
[
-0.01973233,
6.65754984,
... | [
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_7791"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1675466057478495147029741 | 1675466057478495147029741129400749998996600702572208153523566703761122166166232142584003229755228431615341518815479175991518863626381001578506054853181092 | 2025-04-16T17:45:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,857.785165 | [
[
-1.93027368,
-1.67836373,
3451.55434679
],
[
1.93027368,
1.67836373,
-3451.55434679
],
[
1.90961344,
1.70094782,
-3233.22761504
],
[
-1.90961344,
-1.70094782,
3233.22761504
],
[
-0.00982277,
-0.00251869,
15.08936417
],
[
0.0098227... | [] | null | null | null | null | null | null | 3,451.555295 | 2,233.291096 | null | CO_9626779612415411552452278 | 96267796124154115524522788810010838608182497957920707642412390095366066864490450085822800954098753274098582268879890636541749986587874262749956728417456 | 6189932027144071210457029142901970155843205722812530870324649031008141596975357717846182925816935591265235967684065430677007321524850756700283075280205110 | [
[
4.99068143,
0,
0
],
[
-0.00000647,
1.89301683,
0
],
[
-2.49537064,
-0.94659827,
5.50791843
]
] | [
[
-0.00021324,
1.4198162,
1.37697937
],
[
2.49551761,
-0.47339788,
4.13093863
],
[
0.00005298,
0.47323914,
0.89719483
],
[
2.49525124,
0.47317913,
4.61072322
],
[
-0.00002163,
-0.47329128,
3.65115405
],
[
2.49532576,
1.41970951,... | [
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_7101"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8277584654982040338305866 | 827758465498204033830586641163103709000948617401205997577934587058187745635391350342802058287041140658738395004045298843478533605330834279264683090782398 | 2025-04-16T17:50:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,925.316914 | [
[
13.13238551,
-18.24859929,
27.63497451
],
[
-13.13238551,
18.24859929,
-27.63497451
],
[
13.0983974,
18.22640677,
-27.63247678
],
[
-13.0983974,
-18.22640677,
27.63247678
],
[
13.13238551,
-18.24859929,
-27.63497451
],
[
-13.13238... | [] | null | null | null | null | null | null | 52.490825 | 41.935168 | null | CO_1086993362375735607394595 | 10869933623757356073945950781479829396727692609744476905959149601486141675234792470510610181361013379752237299138361275896725747895137157331793256463473307 | 10202014424984730153743568681810344538029807489718718496765785204135838845784281012587390771510887314716299330878323019461641138709854440114129476893457278 | [
[
7.08301724,
0,
0
],
[
0.00002992,
5.57191434,
0
],
[
0,
0,
11.27725459
]
] | [
[
2.56727083,
3.30191132,
4.18378102
],
[
4.5157764,
2.27000321,
7.09347363
],
[
6.10865712,
2.27000515,
1.45480125
],
[
0.97439011,
3.30190964,
9.82245353
],
[
2.56725599,
0.51595428,
1.45484646
],
[
4.51579123,
5.05596044,
... | [
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_3986"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8284363863784690069792311 | 828436386378469006979231192184669923055192247773375027277657253635167717171543946595247235992897946812390526512934258267084736652024181854602885235366287 | 2025-04-16T16:08:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.356709 | [
[
-28.27189238,
36.6594013,
25.41256892
],
[
17.4646115,
-33.75458774,
43.08988992
],
[
20.39484267,
-1.82591638,
-10.98803822
],
[
-9.83688285,
-2.69609188,
15.47756262
],
[
-62.33338809,
21.02973873,
-18.9660449
],
[
-9.18323679,
... | [] | null | null | null | null | null | null | 75.532299 | 37.123376 | null | CO_1159475633932370519970473 | 11594756339323705199704733617953658472339030821312503728492129957802856848455380990016026184955582186187055508036383634838745620096265562000825514074774095 | 13009158915609002867769630426671101856433900057143531934743331779987807214330262657227471806232604224044216102302430027242443238866423175202886012297200872 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.834276,
6.526718,
1.19638202
],
[
3.81109201,
2.87291297,
1.08063202
],
[
-0.01307602,
6.66041199,
1.2543
],
[
0.00305198,
2.89122801,
1.13293701
],
[
5.72927625,
2.87029921,
3.65791684
],
[
5.67190322,
-0.91761976,
3.63... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6179"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1689801483707627249611308 | 1689801483707627249611308819083061402658850896746580963507183323931384903608730256259292404337766239797910111909719338336779538871368596199444785452735672 | 2025-04-16T18:07:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.741935 | [
[
0.0750705,
32.87875908,
23.69624312
],
[
-15.84921465,
-26.23390324,
-0.29469931
],
[
4.71843747,
4.50795277,
27.03739669
],
[
11.44111351,
-2.13322327,
-50.83926353
],
[
-68.73666778,
-22.41083521,
-1.65859901
],
[
-33.62232925,
... | [] | null | null | null | null | null | null | 72.316844 | 41.346123 | null | CO_2030153030229400844907153 | 2030153030229400844907153609717658587722037797054875240460710170886347334427533228064028431049282320560233696217683191692755574104610074726056298569825949 | 3377705810940635646438214102004927364874952792071888938329621000862776831470844531538519142618402796058724246000752074502985174643327921314291068452880656 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78430903,
6.67371899,
1.17932902
],
[
3.81253301,
2.97414998,
1.23472399
],
[
0.02912301,
6.65689502,
1.175684
],
[
-0.04331998,
2.80159502,
1.25618302
],
[
5.79747423,
2.78525122,
3.74399382
],
[
5.76922924,
-1.05795576,
... | [
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_5403"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1690504831557362898836304 | 1690504831557362898836304542730567228253999672982328751678235859807182864648833484500449485627431189406551293973365143549245118812660092811294834607534287 | 2025-04-16T20:09:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.135667 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-248.69212232,
104.38949324,
143.5453324
],
[
248.69212232,
-104.38949324,
-143.5453324
],
[
248.77278993,
-104.48308299,
143.69579531
],
[
-248.77278993,
104.48308299,
-143.69579531
]
] | [] | null | null | null | null | null | null | 305.700993 | 203.744548 | null | CO_1654728287084478299909931 | 1654728287084478299909931580322612103682142483854581589349322088331426840815798323415772348303055330404871437525703147515853845461354871654138406699848452 | 719494712052024051197531064567302221665503323018504959694675665211225359439558900157023828604148593036783263349853723628373806917619484524221622068057990 | [
[
2.82811416,
0,
0
],
[
1.89796931,
4.00418786,
0
],
[
-0.0000124,
-0.00005954,
4.55368236
]
] | [
[
2.36303544,
2.00206418,
2.27684108
],
[
0,
0,
0
],
[
1.78394086,
0.78034569,
0.8874456
],
[
2.94212997,
3.22378269,
3.66623656
],
[
0.57908939,
1.22169447,
3.16428762
],
[
1.3188674,
2.78243378,
1.38939454
]
] | [
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_1297"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1695756632249769772939166 | 1695756632249769772939166157659152738609254660542031073599265661751969916208327621177716675764072056375571925773935894911888080734518309761388453750837618 | 2025-04-16T17:07:04 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.892995 | [
[
-4.81996097,
-0.07584031,
-27.33211015
],
[
19.34374873,
4.77407223,
2.30473827
],
[
-19.2571553,
6.76501098,
16.99037909
],
[
-37.26929254,
2.63190077,
-35.73498317
],
[
7.69229773,
-19.39629827,
4.05448563
],
[
-2.88173258,
... | [] | null | null | null | null | null | null | 53.247647 | 29.178537 | null | CO_6981686136184404603998794 | 6981686136184404603998794740226908678249636113414426001140047948046716956462129386617525386413650205214374030390235433952711488277945725271939884865549582 | 9091435386702223221049753200298806762750801853428810046750044514828147580881730886139312496816585260836566511731335724256341269483043243453403208254777887 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84733901,
6.61247302,
1.22153699
],
[
3.82323901,
2.816329,
1.187939
],
[
0.25530601,
6.669914,
1.01433902
],
[
0.01752201,
2.82935401,
1.229256
],
[
5.65597424,
2.9274522,
3.57475383
],
[
5.97918724,
-0.85986376,
3.5910... | [
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_5621"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1696600184037436539739304 | 1696600184037436539739304174484771224711091333922103384116248239600043820390059847293949166214911156831219314412000220467087154261851241484744177604058409 | 2025-04-16T19:57:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.354592 | [
[
-37.65882707,
69.70674417,
52.00904292
],
[
6.73934139,
16.29320188,
-40.199069
],
[
19.97911364,
46.73512501,
-63.37140587
],
[
-13.99469039,
36.25301258,
20.82457821
],
[
-1.43993593,
-19.5848144,
-84.49847727
],
[
30.32404912,
... | [] | null | null | null | null | null | null | 94.774247 | 50.498883 | null | CO_1281171316197956051321902 | 12811713161979560513219025524438271964631112759860429843300867313583992382133979305327334612330940558541810200150175641296371043956521167012700280450526612 | 7604932078489398501642080341919184952348350590940019532232577070100261864450856678306305259788083687993160995023419135323907036945976246982072794961107521 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.93499398,
3.28493297,
3.22535799
],
[
3.51766402,
2.305379,
5.92715298
],
[
4.329807,
2.24575702,
1.37394502
],
[
0.77943798,
3.12848902,
8.03787301
],
[
1.77315702,
0.46140398,
1.350251
],
[
3.269121,
4.95087001,
7.9957... | [
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_2305"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1681131580550488170347436 | 1681131580550488170347436942715100382865032210348614522047417600572715864217286727974096727211817693792990622697377871309464022005825607680700214636393848 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,948.749683 | [
[
6.12567239,
-8.93448227,
7.02293084
],
[
-6.12567239,
8.93448227,
-7.02293084
],
[
6.16014323,
8.94154852,
-7.02450501
],
[
-6.16014323,
-8.94154852,
7.02450501
],
[
6.12567239,
-8.93448227,
-7.02293084
],
[
-6.12567239,
8.934... | [] | null | null | null | null | null | null | 34.998133 | 20.576017 | null | CO_6712496468143792948730019 | 6712496468143792948730019733290291138687805336449132815851490235819007801498115501023868281504196770425084287173482177377387738298874697519500094354023886 | 7847234707934601725620562086797342575932186802776592552844453697810437546058133498280632798887530104401163897930143113859511450777954247906654169732332817 | [
[
6.23419366,
0,
0
],
[
0.00002899,
5.42869163,
0
],
[
0,
0,
10.24594685
]
] | [
[
2.25961252,
3.21703752,
3.80117333
],
[
3.97461019,
2.21165388,
6.44477392
],
[
5.37660134,
2.21165563,
1.32175936
],
[
0.85762137,
3.21703594,
8.92418801
],
[
2.25959826,
0.50269182,
1.32180044
],
[
3.97462445,
4.92599975,
... | [
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_4485"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1684055498376892075576595 | 1684055498376892075576595635146715197874051306695966538315018364055122007022375906551949322257524030942342462211792942302406546897770766732923066613515343 | 2025-04-16T20:32:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,932.445165 | [
[
120.08768496,
-134.76965278,
31.74949554
],
[
-120.08768496,
134.76965278,
-31.74949554
],
[
-253.49937802,
57.38381303,
54.41694201
],
[
253.49937802,
-57.38381303,
-54.41694201
],
[
120.0976827,
-134.75844469,
-31.78687691
],
[
... | [] | null | null | null | null | null | null | 265.548565 | 127.228465 | null | CO_6271037275710779952714471 | 6271037275710779952714471918073565931121742544636996006162749955241050749571024440224229903211302916639220579246012356710801165944498511526763847175847260 | 9902211171591859237368514550197726886985409350222958287127037161264708599497978166985402981740336138637248771838339386508988206435253450565739766394934349 | [
[
5.1216478,
0,
0
],
[
2.56518985,
4.80967889,
0
],
[
0,
0,
9.48578212
]
] | [
[
3.37648015,
2.85021126,
3.51915753
],
[
4.31035764,
1.95946776,
5.96662469
],
[
5.46215219,
1.95946947,
1.22369569
],
[
2.22468576,
2.85020977,
8.26208659
],
[
2.09388542,
0.44537198,
1.22373374
],
[
5.59295247,
4.36430723,
... | [
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_3342"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1680751632074284280276533 | 1680751632074284280276533691961353759616046149842423793275039650518349308999434085032641879788799809185322870769403104270765076774655097662441433073708271 | 2025-04-16T18:01:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.042552 | [
[
-7.69174507,
72.2348403,
8.03608339
],
[
27.25246406,
-112.42012646,
46.91863887
],
[
8.52476995,
58.43930759,
34.99826945
],
[
-17.47500081,
-32.87107731,
-36.44643302
],
[
-24.63634018,
27.13464583,
-61.98035329
],
[
-34.0550172... | [] | null | null | null | null | null | null | 124.829245 | 61.369582 | null | CO_5418569761270166792069504 | 5418569761270166792069504919836600548567632189811049637986092086629023834679518465424777590722474094498285313450540937486029243049879917537769518932044853 | 9744719598443428671129316799305560842765086979338764608002142482165666046425913502460126261207230289230148554891791784397654101358768968114473476674296847 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.71832999,
6.59915998,
1.35144202
],
[
3.65398399,
3.10711301,
1.13725001
],
[
-0.03084998,
6.57356701,
1.16677498
],
[
0.106706,
3.05059,
1.11871198
],
[
5.62620025,
2.80290124,
3.54746781
],
[
5.98781923,
-1.0491628,
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_5156"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1683251135648039040325516 | 1683251135648039040325516922104627375760698186722885171279640316710551978461772020025367009369897449733754851301407390945429751029181778256819449346447036 | 2025-04-16T17:38:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.007606 | [
[
-29.50774509,
8.10676034,
13.80237501
],
[
-8.51562584,
-9.96775628,
23.17066473
],
[
25.32464593,
-15.65377213,
10.45422512
],
[
-0.00873839,
26.89049494,
-2.0511004
],
[
-40.57185438,
17.46902601,
-18.57332691
],
[
-29.75195205,... | [] | null | null | null | null | null | null | 75.800592 | 34.557711 | null | CO_5132753410624905571228818 | 5132753410624905571228818199333422402881855704430284920557082774724895503795099676291739092910491168783492640294661312302520483140037643169804772549269295 | 3706291062551234117947942349109871422276692398734618288503703441001147590713864117835875485373700318072640711991894475479401391014077621912420677324133505 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82249297,
6.654156,
1.12816801
],
[
3.785989,
2.89767101,
1.203404
],
[
0.00124097,
6.68600702,
1.19953698
],
[
-0.06835499,
2.756254,
1.23116903
],
[
5.76587023,
2.76346922,
3.7890568
],
[
5.76100122,
-1.00675977,
3.602... | [
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_5412"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1686516312700916083344987 | 1686516312700916083344987473046872077201673099365722182753265312373054839842240697396361191156419022149109039924593381236406796380340256938791456805918421 | 2025-04-16T17:08:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.196331 | [
[
-14.88197885,
12.7889985,
27.26704447
],
[
26.07380614,
-9.27248877,
28.05287909
],
[
15.87100117,
-34.37841557,
10.59609657
],
[
-19.11874676,
36.56475493,
-40.31388581
],
[
-30.94637271,
-37.27141938,
24.48184019
],
[
-36.834442... | [] | null | null | null | null | null | null | 67.281226 | 46.944701 | null | CO_5083240329612898495627168 | 5083240329612898495627168361338699295565647463762485495791047834541355533543550384993354985280163462183278570715429969656538607561004670764939122890494380 | 13384923704366431566715944890652856993858752774524719503803027123734200404627542460949369117694187934425560541119627555806647296197837074236604688733167944 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80445401,
6.78208799,
1.23472901
],
[
3.70657601,
2.99043001,
1.15627499
],
[
-0.13570999,
6.55305102,
1.19050699
],
[
0.02593402,
2.68700502,
1.238835
],
[
5.72321622,
2.73514824,
3.52942583
],
[
5.7748492,
-1.18670179,
... | [
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_6266"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1687459367978397395325171 | 1687459367978397395325171370961877278842559673098596706992025225688503282045612687706322311608184113677525336430854639786529365993495767077688716465430456 | 2025-04-16T16:31:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,897.557392 | [
[
-20.34623198,
13.63125893,
2.06833228
],
[
20.34623198,
-13.63125893,
-2.06833228
],
[
-20.30803916,
-13.63069211,
-2.0295166
],
[
20.30803916,
13.63069211,
2.0295166
],
[
-20.35858758,
13.51050214,
-2.07381048
],
[
20.35858758,
... | [] | null | null | null | null | null | null | 193.534136 | 93.588799 | null | CO_1083855366521018880362521 | 10838553665210188803625217058036305421463969359889505390158748446166632139133164183362793486265885244445819613654272772316343019483264906069133728679093742 | 5175764943843710069895808929990853991136162522962960029871909868858251384340573814161707115626146960380953418786228411319587956472587757633412405615829663 | [
[
7.31721995,
0,
0
],
[
0.00002304,
2.95396843,
0
],
[
0,
0,
11.32523211
]
] | [
[
2.65215405,
1.75051892,
4.20158035
],
[
4.66508915,
1.20344941,
7.12365186
],
[
6.31063914,
1.20345042,
1.4609905
],
[
1.00660406,
1.75051807,
9.86424181
],
[
2.65214263,
0.27353475,
1.46103591
],
[
4.66510056,
2.68043368,
... | [
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_4093"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1687689046199996626226043 | 1687689046199996626226043683956608517672296122834687875981757677735264632776345651683806373622069223403299952187353789510956613240440254327503001684978172 | 2025-04-16T17:44:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.675899 | [
[
-26.138837,
-3.92214306,
60.21955184
],
[
-7.20522699,
14.25647889,
-2.39182151
],
[
29.26089374,
-10.60081231,
-3.23959496
],
[
-13.42949167,
3.43871047,
-17.36749543
],
[
-12.14832356,
14.15322719,
-19.44234103
],
[
-2.42250044,... | [] | null | null | null | null | null | null | 66.81259 | 41.190682 | null | CO_6899396424696503455865785 | 6899396424696503455865785756859861721008283796335655798491535530026880519062144747936240454204508065310732786341868989657535969792574504112814886702145274 | 3306265489619742053698071402838239691464234646655649748336942600333054772988930621411348367632815033236290011295751530726026674385706148606406924515337685 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87812802,
6.63371902,
1.05939402
],
[
3.79076298,
2.824056,
1.267869
],
[
-0.02702799,
6.93117701,
1.16941002
],
[
-0.013549,
2.89824098,
1.37270701
],
[
5.60066723,
3.06019224,
3.76291079
],
[
5.74226025,
-0.69854276,
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_5503"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1696706456292948149602304 | 1696706456292948149602304645821630276128097536638176513393084731155879716491253249058436294212748270434472573291088691468788478866868540201387494949566853 | 2025-04-16T16:04:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,891.281514 | [
[
6.86764008,
-9.15322235,
75.68210031
],
[
-6.86764008,
9.15322235,
-75.68210031
],
[
6.86792009,
9.14973821,
-75.69979397
],
[
-6.86792009,
-9.14973821,
75.69979397
],
[
6.86764008,
-9.15322235,
-75.68210031
],
[
-6.86764008,
... | [] | null | null | null | null | null | null | 78.545519 | 71.859416 | null | CO_3827845598534970390900581 | 3827845598534970390900581809938561081532829957835026363460777241608257094140199888320124947295347138132615003364709454683110687913322750042953902779133511 | 7663865186321069496897221565946212381717821572700027150684960304420761226165264031466331518418606254213058617888042780369959233832881991953117694648494577 | [
[
8.94887634,
0,
0
],
[
0.00002931,
4.08184728,
0
],
[
0,
0,
13.61949036
]
] | [
[
3.24355448,
2.41889894,
5.05273379
],
[
5.70535078,
1.66294841,
8.56675677
],
[
7.71783948,
1.6629498,
1.75695702
],
[
1.23106577,
2.41889768,
11.86253367
],
[
3.24354002,
0.37797536,
1.75701165
],
[
5.70536523,
3.70387205,
... | [
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_4282"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1697914205862430439571910 | 1697914205862430439571910082760637724355771911123802069859524580467101246265264729558443244280589794384456699215148568733298954722773254616938923503736677 | 2025-04-16T15:44:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,909.751893 | [
[
-20.43889137,
16.5279077,
2.23343873
],
[
20.43889137,
-16.5279077,
-2.23343873
],
[
-20.40807965,
-16.5331478,
-2.21301631
],
[
20.40807965,
16.5331478,
2.21301631
],
[
-20.42359041,
16.53615629,
-2.26758766
],
[
20.42359041,
... | [] | null | null | null | null | null | null | 172.116161 | 81.119276 | null | CO_3266226513871428364846248 | 3266226513871428364846248258236911469029586832679298475373100013006491518518103783264665905889391148895526553507247885958222088108528645809817992588305725 | 291057686851702955250542891512336013729956228755814233703143225520377122230399642771070988996964486001525153600735712926283594362429562763453125198523633 | [
[
7.06490238,
0,
0
],
[
0.00002314,
3.22251101,
0
],
[
0,
0,
10.75222923
]
] | [
[
2.56070091,
1.90965706,
3.98900036
],
[
4.5042243,
1.31285401,
6.76322903
],
[
6.09303117,
1.31285511,
1.38707133
],
[
0.97189403,
1.90965606,
9.36515816
],
[
2.56068949,
0.2984016,
1.38711446
],
[
4.50423571,
2.92410952,
... | [
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_4253"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1698966498064309460232885 | 1698966498064309460232885317305216433043903610074674445970294095663216454554114932259409090721446814364044561802734957747160484033272105115326510027441718 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.413971 | [
[
12.93387165,
-0.70444646,
16.81730379
],
[
-12.93387165,
0.70444646,
-16.81730379
],
[
12.97909588,
0.69483349,
-16.81186069
],
[
-12.97909588,
-0.69483349,
16.81186069
],
[
12.94008428,
-0.67715398,
-16.80494138
],
[
-12.94008428... | [] | null | null | null | null | null | null | 42.927824 | 34.598229 | null | CO_1039664343349560051818780 | 10396643433495600518187805386746186654689160736273345123063598940718248975513608388079310968179461387038286878903133878155121805342319583990183124979450622 | 1415472685156051914405077556246920002564623319233863584062637418395571378655077438257871418051704446338536262099908460764252165124270289449502141999596343 | [
[
6.86304794,
0,
0
],
[
0.00002701,
4.8695722,
0
],
[
0,
0,
10.66262739
]
] | [
[
2.4875409,
2.88570396,
3.95575871
],
[
4.37553417,
1.98386824,
6.7068688
],
[
5.91894656,
1.98386994,
1.37551242
],
[
0.94412851,
2.88570249,
9.28711515
],
[
2.48752739,
0.45091797,
1.37555516
],
[
4.37554767,
4.4186544,
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_4470"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1698350819926104898051336 | 169835081992610489805133627580819990119873390640023673219128946954469321950379368832122325616519757734173559646053566546177496480228172197697251219985492 | 2025-04-16T16:56:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.66282 | [
[
-9.19855163,
-14.18832062,
74.31349903
],
[
-33.63795212,
25.98118865,
-71.49495019
],
[
13.82097834,
8.3692977,
-15.93916651
],
[
61.38490965,
-8.75983279,
40.48482692
],
[
14.1841298,
-6.81353051,
-52.64735319
],
[
-79.53970204,... | [] | null | null | null | null | null | null | 94.057693 | 42.465892 | null | CO_1027373756360997850171813 | 10273737563609978501718133332978868333677232005956875252537155743447302808465318367533148794561805418221363206207932609458614532199009920904961635616279846 | 11289126186667360640000115562526698789032011027537567375945181083070056158680552143183476072644240109504723968364296945837650816630821819056426990628357602 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.83985902,
3.23247002,
3.41787701
],
[
3.39378399,
2.19582402,
5.87054302
],
[
4.34749401,
2.076461,
1.44460097
],
[
0.78762599,
3.36416901,
7.74863399
],
[
1.94446302,
0.26625299,
1.41158
],
[
3.368187,
5.19811897,
7.877... | [
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_2700"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1699917099298557222360248 | 1699917099298557222360248286447401008431198310912443936990821741753964560285396589162852259511675803544274330224481720516862207697884283979416514162112168 | 2025-04-16T20:04:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.439866 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.38418906,
1.38418906
],
[
0,
-1.38418906,
-1.38418906
],
[
0,
-1.39180117,
1.39180117
],
[
0,
1.39180117,
-1.39180117
]
] | [] | null | null | null | null | null | null | 1.968304 | 1.308614 | null | CO_8012042923814049193336665 | 8012042923814049193336665116050190753249630461043752208005626104946231604236842960227940894920321222179355894556514151671798655946407470246071997803556880 | 10884479292477799347872545553578302620741674612346106832208440995740447515279384350172780799232838565713939901444118124975415073233168614010877405087320567 | [
[
2.95197861,
0,
0
],
[
0,
4.62530792,
0
],
[
0,
-0.00006002,
4.62530792
]
] | [
[
1.47598925,
2.3126239,
2.31265391
],
[
0,
0,
0
],
[
1.47598925,
0.90139268,
0.90140438
],
[
1.47598925,
3.72385511,
3.72390344
],
[
0,
1.41120688,
3.21405922
],
[
0,
3.21404091,
1.41124859
]
] | [
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_1936"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1699062718313606212757315 | 169906271831360621275731593041418338345192425455291375930741473688025979280608999668135368063849452720853691148811666230140755007773025247124735961631242 | 2025-04-16T17:32:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.480997 | [
[
-0.33661437,
24.57704603,
9.38955161
],
[
0.33661437,
-24.57704603,
-9.38955161
],
[
-0.29289438,
-24.56544636,
-9.36562409
],
[
0.29289438,
24.56544636,
9.36562409
],
[
-0.33661437,
24.57704603,
-9.38955161
],
[
0.33661437,
-... | [] | null | null | null | null | null | null | 67.663257 | 42.308995 | null | CO_8194722070142482893958074 | 8194722070142482893958074011989595917551266444861048799359014331710252970133392737756790427164079995574994712543225879199704857481962906080863154332880521 | 685126058951690951664061592571758545792880719759939403254159395567086179868603537137921375008550932108861728998984287009797200132879120573316042330999127 | [
[
6.8966901,
0,
0
],
[
0.00002427,
3.95239599,
0
],
[
0,
0,
10.43411569
]
] | [
[
2.49973292,
2.34218633,
3.87098264
],
[
4.39698161,
1.61020999,
6.56313348
],
[
5.94795978,
1.61021138,
1.34603376
],
[
0.94875475,
2.34218504,
9.08808247
],
[
2.4997209,
0.36598839,
1.34607558
],
[
4.39699364,
3.58640803,
... | [
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_4378"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1704401520208017848844282 | 1704401520208017848844282000540104851268363662973349496881911256636094633891814158750526281932049420110266851677489284241414508702080779887875637157347863 | 2025-04-16T20:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,956.172279 | [
[
28.91153193,
-52.30647099,
25.79425378
],
[
-28.91153193,
52.30647099,
-25.79425378
],
[
-55.58115966,
-12.14837254,
21.38622258
],
[
55.58115966,
12.14837254,
-21.38622258
],
[
28.90350702,
-52.31497863,
-25.8871929
],
[
-28.9035... | [] | null | null | null | null | null | null | 65.133835 | 38.177255 | null | CO_6181817319497794191653251 | 6181817319497794191653251933144546724343118572982653384965919124645981832209262486321446780031552314094184745945413078272537074721851543563431420317658361 | 4302328592217727885785093667936517680759145574256495303923728816839331104829780146149479446930415515419405051645107537069245738708449249787566482991565079 | [
[
5.29427506,
0,
0
],
[
1.3870326,
5.46132704,
0
],
[
0,
0,
9.55165515
]
] | [
[
2.74087436,
3.23637751,
3.54359611
],
[
3.94043345,
2.22494989,
6.00805957
],
[
5.13104922,
2.22495178,
1.23219359
],
[
1.55025862,
3.23637583,
8.3194622
],
[
2.04735818,
0.50571403,
1.23223189
],
[
4.63394966,
4.95561359,
... | [
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_3363"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1708105779737946951297072 | 1708105779737946951297072634747610375468245399456296626125757882746161503628921356320495854643891129249228475054419931495319781127995087883918645904255492 | 2025-04-16T18:33:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,947.991395 | [
[
9.67576451,
-55.9077763,
25.42595991
],
[
-9.67576451,
55.9077763,
-25.42595991
],
[
-23.92801066,
-14.30222096,
5.63136042
],
[
23.92801066,
14.30222096,
-5.63136042
],
[
9.67576451,
-55.9077763,
-25.42595991
],
[
-9.67576451,
... | [] | null | null | null | null | null | null | 64.660883 | 44.492917 | null | CO_1042744008373785291477882 | 10427440083737852914778828756185656706240885484984312381651789856134291973965149281176422431937390045942778492466041456164657633754072068953912333407091534 | 10740692727691307018873425812415322367221674232859419281112388854271199796372322192817232222326795039914643825452827509567591280922112753828636611606137514 | [
[
5.68547765,
0,
0
],
[
1.48952269,
5.86487337,
0
],
[
0,
0,
10.25744247
]
] | [
[
2.94340203,
3.4755187,
3.80543819
],
[
4.23159848,
2.38935506,
6.45200486
],
[
5.51019078,
2.38935708,
1.32324238
],
[
1.66480975,
3.4755169,
8.93420078
],
[
2.1986408,
0.54308206,
1.32328351
],
[
4.97635974,
5.32179193,
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_3407"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1706978325812337051464933 | 1706978325812337051464933502108316439186475551402456685874841287869624145038573073581887363044159392304045324950033714965926587620061908509501458868411157 | 2025-04-16T16:46:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,900.683919 | [
[
9.01016149,
-11.18189948,
76.49515095
],
[
-9.01016149,
11.18189948,
-76.49515095
],
[
8.96221557,
11.20420384,
-76.53918577
],
[
-8.96221557,
-11.20420384,
76.53918577
],
[
9.01016149,
-11.18189948,
-76.49515095
],
[
-9.01016149,... | [] | null | null | null | null | null | null | 77.872347 | 73.221332 | null | CO_1272200533719517145219479 | 12722005337195171452194798883227850970245645917119147933124884451667813548396654444264654001731202616151112979895695802121461492449624763899445526720955016 | 394830067975366369631302963879555089373591733910859096928582752309625018561964585455180760683410543577941727997869059531898182420693214620703971029790128 | [
[
8.52446444,
0,
0
],
[
0.00002853,
4.36829271,
0
],
[
0,
0,
12.87911118
]
] | [
[
3.08972541,
2.5886463,
4.77805839
],
[
5.43476776,
1.77964661,
8.10105292
],
[
7.35181171,
1.77964816,
1.66144581
],
[
1.17268152,
2.58864494,
11.21766569
],
[
3.0897112,
0.40450001,
1.66149746
],
[
5.43478203,
3.96379302,
... | [
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_4055"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1706333285053526061938453 | 1706333285053526061938453502138438477453295928530086963611189237789279798582594546659218807825898506473105042186814548889864710306492753189492739889496988 | 2025-04-16T16:02:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,960.618808 | [
[
-0.41818458,
-0.48873554,
808.5326735
],
[
0.41818458,
0.48873554,
-808.5326735
],
[
0.38586861,
0.46610247,
-631.36084933
],
[
-0.38586861,
-0.46610247,
631.36084933
],
[
-0.04772197,
-0.02493488,
-48.39186304
],
[
0.04772197,
... | [] | null | null | null | null | null | null | 808.532929 | 496.095321 | null | CO_2348544276275880431801972 | 2348544276275880431801972730429591693704053893533873553345282894233955279723089703881109303121428816861874823374243484372041810844849376349281344236040402 | 6495656233309398461362879017770200753490440620648279845167533733897907615448064369221187378077834593836732000784540762475872791138064630841596981571858624 | [
[
5.41663395,
0,
0
],
[
-0.00000748,
2.60800877,
0
],
[
-2.70834732,
-1.30407725,
5.83545822
]
] | [
[
-0.00023141,
1.95609306,
1.45886425
],
[
2.70851049,
-0.6521617,
4.37659325
],
[
0.00005764,
0.65198969,
0.95054832
],
[
2.70822128,
0.65194156,
4.88490923
],
[
-0.00002213,
-0.65201934,
3.86827732
],
[
2.70830099,
1.95595058,... | [
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_7159"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1713140253085759797848962 | 1713140253085759797848962021174441131206432327530563591832008609585396532423648284651817653429734542183726240874417120448099100328047746880231960327261915 | 2025-04-16T20:18:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.981505 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-4.81893265,
3.17797832
],
[
0,
4.81893265,
-3.17797832
],
[
0,
4.82223503,
3.17627107
],
[
0,
-4.82223503,
-3.17627107
]
] | [] | null | null | null | null | null | null | 5.774309 | 3.848934 | null | CO_1121927965588899381104885 | 11219279655888993811048859990291829683407629495618615339977376180577342064254577329814817473353295059067891589220763998653101377574787466344273736349046634 | 12544978901670341085508594278205155014142882975504987685551821791047228686624525736327675096182785855359560168943824125707180998815705772169155113968287246 | [
[
3.59577717,
0,
0
],
[
0,
3.75602916,
0
],
[
0,
-0.00006565,
4.89066253
]
] | [
[
1.79788843,
1.8779817,
2.44533121
],
[
0,
0,
0
],
[
1.79788843,
0.73198196,
0.95311807
],
[
1.79788843,
3.02398145,
3.9375443
],
[
0,
1.14597348,
3.39845036
],
[
0,
2.60998993,
1.49221207
]
] | [
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_1498"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8303743811896251267842756 | 8303743811896251267842756953543612041437503865403415106228729088621634583700211144157293934890611449425557524190605454945263065706031479403120180488967988 | 2025-04-16T16:22:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.049236 | [
[
0.01250935,
-0.01250935,
0
],
[
-0.01250935,
0.01250935,
0
],
[
0.01306228,
0.01283833,
-84.52376917
],
[
-0.01306228,
-0.01283833,
84.52376917
],
[
0.01283833,
0.01306228,
-84.52376917
],
[
-0.01283833,
-0.01306228,
84.52... | [] | null | null | null | null | null | null | 84.523771 | 56.355078 | null | CO_9825054444522357010934463 | 982505444452235701093446371050090431731119373110628644007316816868860865117726268609220667766555558904664227898526604796494619645814504518094526416726663 | 12787299877177381275565398366388868437775309278444790256669136967764815126155629036141991696569951299990327222817495264630414417779251479750674960914397355 | [
[
3.64577986,
0,
0
],
[
1.71565479,
3.21686795,
0
],
[
-2.68075158,
-1.60845453,
4.81483371
]
] | [
[
1.28665507,
2.41277485,
1.20370811
],
[
1.39402786,
-0.80436155,
3.61112501
],
[
0.42895148,
0.80421289,
0.78429697
],
[
2.2517313,
0.8042004,
4.0305362
],
[
-0.42891683,
-0.80419206,
3.19171382
],
[
3.10959954,
2.41260527,
... | [
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_6721"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8302916048012001979665183 | 8302916048012001979665183178935140180240716590202965545193439427224575711979157667170108285729178588180268254469804798318950565550195382276820722248034095 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.287046 | [
[
18.11090451,
-18.50479095,
10.70457477
],
[
-19.02169381,
11.29132218,
-1.87740931
],
[
-21.9530235,
4.56720475,
38.40287997
],
[
16.64652349,
-4.22265635,
-1.45790933
],
[
18.78479802,
0.71887285,
27.8853941
],
[
-18.69427254,
... | [] | null | null | null | null | null | null | 55.1474 | 25.448739 | null | CO_4796695694991611711405267 | 4796695694991611711405267079421540319507412406776605180712986753621229219966894416900116679997853588161568766059883123307079688751683747394471826150004075 | 2628548252195237269602418885109473457867291515757232783831812392962545468244664862259390931232646897292735603640767128104255811102567386209281567011840037 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45573002,
7.08345501,
2.23630602
],
[
4.47776602,
2.28647599,
2.34399899
],
[
1.37198198,
7.01530799,
2.17123601
],
[
1.47229901,
2.29332402,
2.35401801
],
[
2.97984901,
4.560447,
0.17142099
],
[
2.96653099,
9.151446,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_789"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8301309725734768628010099 | 8301309725734768628010099976965956562143685236078892718605674210364684899543415488714189105644760837260994469304988897425271414216632471605626160266953860 | 2025-04-16T16:01:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.516769 | [
[
-44.25059513,
9.66263937,
-34.98252086
],
[
28.6001602,
-19.88514592,
-24.28401886
],
[
25.96745506,
-31.76464956,
-1.58280796
],
[
-7.39039911,
63.20749591,
-35.61364596
],
[
-10.99618885,
30.24683056,
20.55240693
],
[
19.4707113... | [] | null | null | null | null | null | null | 147.272372 | 49.194146 | null | CO_1272706069111819489325831 | 12727060691118194893258313825080692256284628917734193705464389110160441975401160661283582398399522588831751262142522167140624401604351610078363311686815517 | 9352373634614005585765156917266313906866593662311318642261510266458909073955738123909758761858967748826525683467076223514635303822778664237615634953275275 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.49463301,
6.94307699,
1.08442997
],
[
4.09675602,
3.13611399,
1.21461398
],
[
-0.23906101,
6.49303301,
1.03716598
],
[
0.21081601,
2.455993,
1.27649602
],
[
5.94951421,
2.7060292,
3.65747783
],
[
5.45775122,
-1.14789378,
... | [
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_5485"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8285577051414246416229457 | 8285577051414246416229457173416711317027491030169898104897790756881582465187344249048627648217661712961348640387434786642129824922556975520784096006954188 | 2025-04-16T20:28:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.102213 | [
[
23.51393963,
17.14849629,
-20.72835766
],
[
-6.72251523,
-24.4067765,
1.3042001
],
[
-21.99927606,
16.04183752,
-9.72130358
],
[
6.73999201,
-11.78202374,
7.80609303
],
[
-0.72980121,
12.34101664,
26.41752186
],
[
-3.90183275,
... | [] | null | null | null | null | null | null | 43.633873 | 24.452304 | null | CO_6879431292377613213095996 | 6879431292377613213095996488741510055898140261970474500477893949914968370449639839564943615071486135423082621417862900332595235601559891963115515137597149 | 3621373782796834592827533767455479102366916427955499078716823508076492896528056178747499831433473544029969807586403060965766810133136731570704728510815232 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42731299,
6.98378802,
2.29065602
],
[
4.485628,
2.36750901,
2.33676
],
[
1.44811402,
6.97344499,
2.307404
],
[
1.44394898,
2.292191,
2.28225401
],
[
2.96812302,
4.49904101,
0.03785702
],
[
2.95942001,
0.06823899,
0.02263... | [
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_755"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8289579144489008395175578 | 8289579144489008395175578682615465638957145458217151414361450150566443543224060168794731223209601490776655735309756656398085320693659794675530154466606506 | 2025-04-17T18:16:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.261608 | [
[
-31.83960822,
27.90021913,
-16.13890461
],
[
-13.87532574,
-2.97848484,
-35.24961286
],
[
26.55872175,
-31.96833359,
8.71076739
],
[
-11.67067013,
-0.51082302,
55.65968628
],
[
16.30795698,
7.42305794,
-4.61845277
],
[
6.39276412,... | [] | null | null | null | null | null | null | 111.407649 | 55.789621 | null | CO_1057413796284781528632685 | 10574137962847815286326854324503084289012875036895306192484522442918505260517676320238193711854272109296999938346909969075228578593033573521832396131956479 | 8904592916644881937013274170853700072991836555376292567943208169739222687376268227232858071859669480459854362099864513816592419351598740170898128185135338 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.96235498,
3.53574399,
3.41840598
],
[
3.80939197,
2.29786299,
6.06444003
],
[
4.251901,
2.54753099,
1.62023998
],
[
1.29862002,
2.44716897,
7.74783202
],
[
1.54087599,
0.716974,
1.16008602
],
[
3.08357198,
5.38770699,
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_1979"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8286557241643140731938334 | 8286557241643140731938334090419586915666765468506653873542759761144536565281850986710166563729506811747964153770057329174127639782816264434656791648102708 | 2025-04-16T15:43:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.959392 | [
[
-3.54746159,
-2.93810206,
-0.65601781
],
[
-0.09726302,
-0.87948778,
-0.96431138
],
[
-0.64712567,
2.59607235,
-1.18302344
],
[
-0.3631305,
-0.40462569,
3.45890894
],
[
0.13260136,
0.15750848,
-2.77854374
],
[
-3.0183849,
-1.5... | [] | null | null | null | null | null | null | 6.441539 | 3.638742 | null | CO_1119657682227756923898350 | 11196576822277569238983505507897473328089633205657853183239530466179018161448162401214682740081484734803811072642683894233849698187014949532672443924386366 | 12443217852224471734444138788868907730746759566009013278134370945732022351178117096240410115384915778825017114917848377486914140785527857721196658939506086 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.84970459,
3.37707388,
3.387041
],
[
3.35430358,
2.18188441,
5.77425372
],
[
4.5568628,
1.9491985,
1.41151811
],
[
0.87811522,
3.29078185,
7.93572237
],
[
1.9680342,
0.55606433,
1.20786928
],
[
3.19298225,
5.15625538,
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_2940"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8293728977673534875496956 | 8293728977673534875496956734834455824822310228194471286381667295862638542381599413482715789445811655710204088823686199335148002098324501333622646077290433 | 2025-04-16T21:04:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.594451 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
2.84081101,
4.16276083
],
[
0,
-2.84081101,
-4.16276083
],
[
0,
-2.84998315,
4.16057793
],
[
0,
2.84998315,
-4.16057793
]
] | [] | null | null | null | null | null | null | 5.043096 | 3.360939 | null | CO_4515469044934612686808912 | 4515469044934612686808912761782486756521510621696564169621721018749267318463971538712187505002885401597617413450654127756604691799573850527107169877962103 | 7489762228686950525597044472308919260533031443799316794522386991472621587946595838109964676711401983470148074994599716801974524562620384361189134037365446 | [
[
3.49713019,
0,
0
],
[
0,
4.0500498,
0
],
[
0,
-0.0000639,
4.87443907
]
] | [
[
1.74856515,
2.02499279,
2.43721954
],
[
0,
0,
0
],
[
1.74856515,
0.78928254,
0.94995636
],
[
1.74856515,
3.26070299,
3.92448265
],
[
0,
1.23568443,
3.38717698
],
[
0,
2.81430115,
1.48726209
]
] | [
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_1735"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8290328698519716526992838 | 8290328698519716526992838767077920316700200480923246565940444696373397305568978304194756958958153921191441950552438929108387886888747398975857496897872259 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,945.733587 | [
[
-2.49942513,
44.70957529,
-66.68384653
],
[
2.49942513,
-44.70957529,
66.68384653
],
[
-2.43677989,
-44.74301781,
66.75179499
],
[
2.43677989,
44.74301781,
-66.75179499
],
[
-2.49298147,
44.73795949,
66.70269477
],
[
2.49298147,
... | [] | null | null | null | null | null | null | 80.397 | 66.801556 | null | CO_1256098508435912801286379 | 12560985084359128012863795768138292742440274873509252162972896930905552620701712908598812632023838288188473582361230171512986451524265108172708233457413330 | 10297436955868231329536651644976722036378605125984265196154257981333989990891101808676608734855273357332240721577865927391667485707440226655677665702885029 | [
[
6.05563053,
0,
0
],
[
0.00002383,
4.29668135,
0
],
[
0,
0,
9.40820064
]
] | [
[
2.19488903,
2.54620937,
3.49037533
],
[
3.86076544,
1.75047198,
5.91782541
],
[
5.2225999,
1.75047348,
1.21368743
],
[
0.83305456,
2.54620808,
8.19451337
],
[
2.19487711,
0.3978688,
1.21372514
],
[
3.86077736,
3.89881271,
... | [
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_4414"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8295863486300326539989793 | 8295863486300326539989793740991642861130184677000334429295804277916711775057631922572695791502149211243250674368670882602849068981407735453451272272908857 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.601733 | [
[
0.2166693,
19.42087641,
47.20813999
],
[
46.01950529,
-0.79173977,
-68.4129478
],
[
45.75351889,
-11.64505659,
-59.2234494
],
[
-87.61288707,
6.47312396,
71.62973472
],
[
0.97631705,
-40.77942855,
-45.72499483
],
[
-7.73095232,
... | [] | null | null | null | null | null | null | 113.352275 | 44.508263 | null | CO_1170290724523125173434413 | 11702907245231251734344137767215390496994442821653201777095389260313011179699762617880790605550582306729137983040968091633303566829274045330953303365707393 | 6727193050198681984103056697238930720830067877148465996824400880891416129312721963526083102085470537045327472417461672430064965256359926091595315373056716 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.82782601,
3.10368998,
3.43969599
],
[
3.302973,
2.28667502,
5.89201201
],
[
4.36897702,
2.04969098,
1.47513699
],
[
0.89715002,
3.44885002,
7.69064098
],
[
2.04499702,
0.25470899,
1.43642201
],
[
3.191314,
5.27180701,
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_2596"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8301588537608620734636621 | 8301588537608620734636621947492385716714772004531580175394900197308491844508283083947767502927140625702082209830316430243823167653106761011627799309061413 | 2025-04-16T20:40:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.905253 | [
[
-5.00522398,
18.29327086,
-30.82136224
],
[
23.32714462,
32.10572061,
-2.13109643
],
[
0.98129836,
37.19213003,
-27.49674095
],
[
-25.9835955,
16.01637092,
-22.996729
],
[
67.81465649,
-8.62157827,
24.28464145
],
[
47.92124103,
... | [] | null | null | null | null | null | null | 85.61076 | 39.859902 | null | CO_3825082677708913548321367 | 3825082677708913548321367942948884770955447822491668001618941950724157426466684713250654138735047847845326577645370969259165053457584728580731503367377932 | 13188672455957915542324078781369373236126496595422497415167209945451271950204410350520398436013847294185094397326674642609958346358748616388484024148417738 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.39128898,
6.970215,
2.19141301
],
[
4.53458198,
2.23679699,
2.41218501
],
[
1.37785701,
6.98620901,
2.38263099
],
[
1.53151601,
2.37351401,
2.35571402
],
[
2.855457,
4.48971198,
0.13229802
],
[
2.89513699,
0.28871699,
0.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1016"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8300330697944531914911281 | 8300330697944531914911281569232717366459223459842072716479148878395874862552060011244964972361460323156386605517695602692635361020647568798598528525582701 | 2025-04-16T17:47:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.482859 | [
[
11.41469534,
20.48544515,
-2.98466972
],
[
8.90847689,
-34.66687449,
36.78806381
],
[
-18.26578927,
23.22979071,
-15.55473194
],
[
1.80862845,
-29.90307293,
32.76031118
],
[
12.22453476,
19.30084046,
-27.49249406
],
[
-14.93729879... | [] | null | null | null | null | null | null | 67.989446 | 36.464167 | null | CO_2225012224019400082842250 | 2225012224019400082842250888320302762539702653660694222244863692770267775617067415292849563396434010289106313887188684469024525974826778791577806468943928 | 7281091858076896970098709415956835893378559992894800114157436934033072270549288171697268274450671373746977217495523122703152677312310454648572432933471047 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.38709901,
7.13921802,
6.88935401
],
[
4.47591099,
6.90710299,
2.33549998
],
[
4.42822698,
2.09570701,
7.13954701
],
[
4.48084202,
2.56825002,
2.083091
],
[
1.40243798,
6.81097598,
7.15505
],
[
1.51635699,
7.08743501,
2.1... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7392"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8304132413354415106072699 | 8304132413354415106072699504420262628455007845413631942848604848438848333997745097609094248138053121597182040781898585289223006024138679441429570816890284 | 2025-04-16T15:45:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.740298 | [
[
-19.37929034,
0.51024941,
19.24390417
],
[
-44.34269478,
-3.24812356,
-18.84903131
],
[
17.0445028,
10.47566197,
-0.72958434
],
[
36.20736847,
-46.35405595,
-4.79839132
],
[
4.72464302,
-85.77394351,
-1.99781615
],
[
-62.909753,
... | [] | null | null | null | null | null | null | 85.927195 | 44.887104 | null | CO_1268114307913799536105201 | 12681143079137995361052010775105319204332666893834291321796296767431473750409663607948745865526959214203572842353801952155529431869432152916857471352260387 | 8439001878715479780719961704014684675567237722695158187994515043731112255721862855918234102991352554036968106871315853244643981812060866843523665682515198 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.88716801,
6.672465,
1.21549099
],
[
3.82417899,
2.93904701,
1.20460602
],
[
0.03127602,
6.40172602,
1.30643899
],
[
-0.04332401,
2.90046602,
1.06673497
],
[
5.71494322,
2.94761322,
3.51175681
],
[
5.72455921,
-1.0872198,
... | [
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_5157"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8311127352572503882247136 | 8311127352572503882247136816290892846384315946407760133190954479636437802753156613588692327183957344171380368149488011617284618339427766319873768635336794 | 2025-04-16T17:24:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.833293 | [
[
38.27525993,
-49.52369452,
24.71039624
],
[
-38.27525993,
49.52369452,
-24.71039624
],
[
-70.77509774,
-10.21651788,
29.49799934
],
[
70.77509774,
10.21651788,
-29.49799934
],
[
38.27525993,
-49.52369452,
-24.71039624
],
[
-38.275... | [] | null | null | null | null | null | null | 77.353886 | 41.115612 | null | CO_7011279262226482251021857 | 7011279262226482251021857587320987170328685408635353200367147602761758446065752994390324869968831162687636051699470648114370639378966964278407679919453209 | 9960686400740496445350676682650324574485828966365852835886444389217640800980523379448905677459762694918260863946566965879174424975706522977532609250325770 | [
[
5.1638742,
0,
0
],
[
1.35286923,
5.3268116,
0
],
[
0,
0,
9.3163927
]
] | [
[
2.67336514,
3.15666378,
3.45631542
],
[
3.84337844,
2.17014817,
5.86007781
],
[
5.00466869,
2.17015001,
1.201844
],
[
1.51207491,
3.15666214,
8.11454934
],
[
1.99693064,
0.49325802,
1.20188135
],
[
4.51981297,
4.83355414,
... | [
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_3400"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8308835213437770155577091 | 8308835213437770155577091466931712430764538907964556350237907166277868295163742241517198039267578042634776650644770334512468017248986869633611715414836770 | 2025-04-16T20:53:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.819084 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-26.79875202,
12.42758912,
9.6442178
],
[
26.79875202,
-12.42758912,
-9.6442178
],
[
26.80569936,
-12.43081448,
9.64220987
],
[
-26.80569936,
12.43081448,
-9.64220987
]
] | [] | null | null | null | null | null | null | 31.08123 | 20.718601 | null | CO_1335814511705774424708726 | 13358145117057744247087264878321550190206716917160759792568709555111340938504298647157671948202868480435361321463536021472817321531163501997694096811671477 | 6832993407447059016730697629583538559038142081063212104771745061955774821907837883116364262927431311736126426545277432417558642595986523909020381803777081 | [
[
3.03474958,
0,
0
],
[
1.17046112,
4.60868996,
0
],
[
-0.00000753,
-0.00006231,
4.79317209
]
] | [
[
2.10260147,
2.30431373,
2.3965861
],
[
0,
0,
0
],
[
1.74547887,
0.89815359,
0.93411867
],
[
2.45972401,
3.71047387,
3.85905353
],
[
0.3571194,
1.40613492,
3.33070573
],
[
0.81333407,
3.20249264,
1.46246647
]
] | [
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_1139"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8308094614536466078518036 | 8308094614536466078518036322887566004514146240235631742683825279362351571026283282352668386743147121316164186110973930318768871700737773614341811203368500 | 2025-04-16T17:35:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,955.36435 | [
[
-9.63738257,
30.11338265,
-44.44982955
],
[
9.63738257,
-30.11338265,
44.44982955
],
[
-9.58940863,
-30.10930367,
44.38585503
],
[
9.58940863,
30.10930367,
-44.38585503
],
[
-9.63582935,
30.07400724,
44.36152887
],
[
9.63582935,
... | [] | null | null | null | null | null | null | 54.547982 | 37.4746 | null | CO_1093423920999572295557739 | 1093423920999572295557739168309205662416749003138674311271460363609830462780642022305058796803464528105603587149271528607206823807692764209875119301582920 | 4996645516613357014099893292130073565733354626549793816731989078794699140943225634605354969196732169435758065070139248609885361393957421539472680566175716 | [
[
5.13564057,
0,
0
],
[
0.00002556,
4.94531498,
0
],
[
0,
0,
8.77590834
]
] | [
[
1.86143787,
2.93058903,
3.25579948
],
[
3.27422826,
2.01472585,
5.52010916
],
[
4.42916866,
2.01472755,
1.13211979
],
[
0.70649753,
2.93058758,
7.64378901
],
[
1.86142514,
0.45793164,
1.13215499
],
[
3.27424104,
4.48738339,
... | [
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_3819"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8309631985597551111207345 | 8309631985597551111207345707982492710147691249236284772998608309525754220492098208624448274670340202212553687781150619625011515493150176297761055772286846 | 2025-04-16T18:04:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.880811 | [
[
-19.96675804,
0.63741474,
17.2342361
],
[
19.8547889,
7.24449737,
27.75390487
],
[
29.48062732,
0.10113193,
-72.42609199
],
[
2.24470261,
-27.254549,
32.09631064
],
[
5.4354213,
19.54168898,
-74.82614113
],
[
7.46766638,
-4.99... | [] | null | null | null | null | null | null | 78.196269 | 37.572499 | null | CO_1334041112410577123977361 | 13340411124105771239773619068721240696010697751026221171281221976707967887414151033167641358875466352076156385611348235350144594401666483783459950778374394 | 7069999218114217903464348062609902626512170442720474666264474554479925803137828438307773087819331554500621314299924040152090597762186296555178000513862602 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.91973499,
3.36937299,
3.25037701
],
[
3.52306099,
2.234501,
5.85517302
],
[
4.376682,
2.25943101,
1.29529599
],
[
0.68307501,
3.337946,
8.11657802
],
[
1.82058099,
0.49825901,
1.29536198
],
[
3.24231002,
5.06323598,
7.91... | [
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_2171"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8313372368841409603056233 | 8313372368841409603056233799749787833578862449363727318017987166409099810709185948431744807062224779597063218006292312742844954915788196883255409381752535 | 2025-04-16T18:31:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.931741 | [
[
1.26232695,
0.67590144,
0.09209966
],
[
0.38767381,
0.543216,
-0.07565119
],
[
-0.54222959,
-4.05606661,
0.75806649
],
[
0.55063219,
-0.15573838,
-2.39539681
],
[
1.85409758,
-2.16632293,
2.18672412
],
[
0.45392184,
0.36558633... | [] | null | null | null | null | null | null | 4.74803 | 2.08912 | null | CO_7702970461388712184374244 | 7702970461388712184374244335323110663066462150947606682719615712799947002947016833842519033350144355892963884620065821903350877191783652782647137234768117 | 10609960612873543371248059182168201662800491468831784518651637930272444328776697715639166904622685769077414996897302551173554761950039976080733204788243341 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.83566894,
3.35921243,
3.40677957
],
[
3.33717748,
2.18062197,
5.77169737
],
[
4.53893008,
1.97347206,
1.40233969
],
[
0.87817036,
3.29786435,
7.94638297
],
[
1.91305633,
0.60671925,
1.15288655
],
[
3.20471567,
5.14135531,
... | [
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_2923"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8316472119963198813746738 | 8316472119963198813746738661622716355776188690970967699471825356808412298382137383468144363347077742862285078762750865969233239331009173786285682436113873 | 2025-04-16T16:54:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.883907 | [
[
20.28208984,
15.94635875,
-39.0419527
],
[
-26.20924102,
-3.2500474,
14.76203379
],
[
-27.56147085,
15.67563566,
-10.06840549
],
[
21.65270586,
-28.09816645,
65.28463652
],
[
-16.79060588,
25.33013828,
-2.44651177
],
[
39.17816447... | [] | null | null | null | null | null | null | 80.018902 | 38.267195 | null | CO_1093048352366655419621468 | 10930483523666554196214684614318139028446042657861041079428761514342498364198448562162436960831724193218305629203566121617821075326704857890244900490299329 | 7687591752385612365427386874328338886566136963607803060435789507936863936620211659876809204616462123028125630023197787144406443900815913305053761782736098 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75505097,
6.746106,
1.36318002
],
[
3.81626001,
2.976987,
1.17449599
],
[
0.04460202,
6.58263399,
1.24688501
],
[
-0.06585098,
2.84695,
0.93510399
],
[
5.68584223,
2.7052312,
3.61140179
],
[
5.63202125,
-1.16039575,
3.56... | [
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_6303"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8312197080201412782195918 | 8312197080201412782195918527850947262605096633772203747314569649578234488853914298376808197356457313912233569824675536584782201346444977225835174997405010 | 2025-04-16T18:27:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.160835 | [
[
-19.69180222,
-26.82373588,
-13.61855366
],
[
-12.1805696,
21.26058951,
-26.8610544
],
[
-3.0769302,
1.7479144,
-11.12172395
],
[
7.26626321,
-10.12923164,
0.33205973
],
[
21.293927,
-8.49883478,
-12.54992688
],
[
11.94740312,
... | [] | null | null | null | null | null | null | 69.156963 | 35.525179 | null | CO_1026252223444699960008964 | 10262522234446999600089648727257139781245177592961439284485419832217898791419730305591110489980025657460262102023111055829371523884249214419993229460920054 | 2334410787710772558434367825737367396764196952233673264951101469533578805804207510285320605188571408635702901240551258736452279773724379728985354563212051 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.447035,
7.04970202,
6.93459999
],
[
4.41427501,
6.89466801,
2.39356401
],
[
4.42061599,
2.21320299,
7.02100199
],
[
4.53786097,
2.50337601,
2.16967001
],
[
1.45186499,
6.97606002,
7.08135402
],
[
1.40054501,
6.99694199,
... | [
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_7399"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8318003139510954475882785 | 8318003139510954475882785981845396158316855065026909118063339679193879217608561531612812295537338118984005845233668731320211794475278157366225892013111721 | 2025-04-16T18:20:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,907.297564 | [
[
2.55615134,
-4.57457168,
71.9563372
],
[
-2.55615134,
4.57457168,
-71.9563372
],
[
2.55472411,
4.59667332,
-71.97393317
],
[
-2.55472411,
-4.59667332,
71.97393317
],
[
2.55615134,
-4.57457168,
-71.9563372
],
[
-2.55615134,
4.5... | [] | null | null | null | null | null | null | 78.098908 | 66.76143 | null | CO_1166635597075575212924853 | 11666355970755752129248534966608594639545533706632493865680267654070376929227915461184539694095695648838827674753834869384243444144026246014850606103791225 | 12800851362720885818226826360247476460065838568167692781594996521068694407549852281211781521019748659005649970400129798880299615000638584176627367538069012 | [
[
8.26050124,
0,
0
],
[
0.00002705,
3.76785903,
0
],
[
0,
0,
12.57183725
]
] | [
[
2.99405029,
2.23282979,
4.66406196
],
[
5.26647764,
1.5350293,
7.90777548
],
[
7.12415952,
1.53503059,
1.62180648
],
[
1.1363684,
2.23282863,
10.95003108
],
[
2.99403694,
0.34890033,
1.62185691
],
[
5.26649098,
3.41895882,
... | [
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_4289"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8318358916801341405816712 | 8318358916801341405816712872732084444926497194115070786985522169356721987077605424934338958984344302893404060512273013375429006765109006227036780135297063 | 2025-04-16T17:31:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,904.101297 | [
[
10.66752918,
-25.60828436,
27.57249717
],
[
-10.66752918,
25.60828436,
-27.57249717
],
[
10.6465541,
25.61276199,
-27.58789609
],
[
-10.6465541,
-25.61276199,
27.58789609
],
[
10.66752918,
-25.60828436,
-27.57249717
],
[
-10.66752... | [] | null | null | null | null | null | null | 52.790676 | 38.197667 | null | CO_5239996825649845929249350 | 5239996825649845929249350923377210757614805259620224634755011866691977371501280742346295847997092123997291486992300241973396208188148545795619470411003191 | 636610699516541947653770118005714660695409850277399997444975378070549923528730427954633161441744721212311431169943807455440251482758909227057933713630486 | [
[
7.31592589,
0,
0
],
[
0.00003402,
6.37065639,
0
],
[
0,
0,
12.02378237
]
] | [
[
2.65169141,
3.77524495,
4.46073765
],
[
4.66426857,
2.59541117,
7.56304519
],
[
6.3095276,
2.59541323,
1.55110573
],
[
1.00643238,
3.77524309,
10.47267726
],
[
2.65167467,
0.58991689,
1.55115394
],
[
4.66428531,
5.78073943,
... | [
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_4507"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1721947978511793661292160 | 1721947978511793661292160292991428373679152744182926253024588468345414616318495642939185834636807681416175608857014288739425692951007456524318359365948592 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.149826 | [
[
-37.53457226,
10.7050994,
-17.91004665
],
[
4.92988055,
-47.81642876,
18.57785352
],
[
27.34178625,
-18.48833541,
-31.96148421
],
[
-4.59395163,
4.95439556,
8.62697238
],
[
-23.89320376,
21.06961756,
-5.92069392
],
[
35.21284701,
... | [] | null | null | null | null | null | null | 63.426126 | 35.798154 | null | CO_7752243511933062747982253 | 775224351193306274798225377556004436983669610351664967454422610340169219251316469825745649650034677626380467731985209827906710534014940961566562825081341 | 4914522407554839814428150418846742973875330278796096640006858422575074645082588222115802082459623459061156446804544477799685109185179233333271420287343201 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46244099,
7.01447999,
2.343348
],
[
4.46972898,
2.385961,
2.17852802
],
[
1.48239799,
7.06181198,
2.63188099
],
[
1.60751999,
2.38968699,
2.17248899
],
[
3.04725301,
4.523324,
4.51205898
],
[
2.94560399,
9.24775499,
4.56... | [
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_459"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1722519179430733179290814 | 1722519179430733179290814949695466557242765831961255516655137472445120755869977793417431905139444126153483471215606438856798157391598378477996718117346800 | 2025-04-16T17:31:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.018476 | [
[
-0.22538674,
-0.22475707,
359.35905918
],
[
0.22538674,
0.22475707,
-359.35905918
],
[
0.13873725,
0.24537541,
-190.3017261
],
[
-0.13873725,
-0.24537541,
190.3017261
],
[
-0.06584938,
-0.00110533,
-59.81524779
],
[
0.06584938,
... | [] | null | null | null | null | null | null | 359.3592 | 203.158806 | null | CO_3683272365513123355558729 | 368327236551312335555872932588057103895321123897759125921077167264737768635100332842507634372565621575564569978577886877406468975640947039982146644091835 | 265693220776664966157621759393326231904556720063099668283171954015345956995934996164536237142158405675611076666586928971938979076322812555893362103794744 | [
[
5.03917138,
0,
0
],
[
-0.00000763,
3.02350283,
0
],
[
-2.51961407,
-1.51180657,
5.48787498
]
] | [
[
-0.000216,
2.26773459,
1.37196838
],
[
2.51976551,
-0.75603844,
4.11590593
],
[
0.00005337,
0.755866,
0.89392988
],
[
2.51949603,
0.75583009,
4.59394449
],
[
-0.00002076,
-0.75587606,
3.63786737
],
[
2.5195701,
2.26757209,
... | [
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_6764"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1723154297289216934897735 | 1723154297289216934897735436243646106247314229915035366692469097156140850895034925728623005618879892192688954472675882340523454950483627980362978697525323 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,066.925053 | [
[
12.86383825,
-65.23982481,
74.80727221
],
[
-13.06650103,
10.06612463,
69.4701632
],
[
81.10750972,
-54.53166793,
-13.25090334
],
[
0.8690631,
2.47341267,
86.86035456
],
[
-46.70718164,
63.3599809,
-88.24479559
],
[
87.17544146,
... | [] | null | null | null | null | null | null | 207.787073 | 83.581857 | null | CO_7237133013283624621576001 | 7237133013283624621576001995898681788460264123180294629763704904318489740097981854106628425651884848364145023081909505327791786547362583291073448043944862 | 5118910816451220596411175281908677175322573462606620004407190881065489466729109394569431458888916783414168943822782082781918793850812014134990642935622515 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.491433,
3.54784898,
3.273695
],
[
3.84030497,
2.47549599,
5.82227402
],
[
4.045235,
2.35738802,
1.31995798
],
[
1.41735898,
2.09394898,
7.87752098
],
[
1.73913997,
0.51174901,
1.37776901
],
[
3.41058098,
5.43444498,
7.88... | [
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_2252"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1724779634796552503410333 | 1724779634796552503410333535930245494346726257600902699651257331464913348415922038311041481841065816368433155516225306391731532766433869201016690632354501 | 2025-04-16T18:34:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.070281 | [
[
20.20224048,
1.28596765,
-6.28898071
],
[
-17.95166783,
-15.43957934,
-18.00392349
],
[
-22.01326869,
13.46604744,
11.31973413
],
[
15.38588964,
-21.30744398,
-26.16423366
],
[
-9.20849358,
15.09067957,
8.04939738
],
[
-27.1031902... | [] | null | null | null | null | null | null | 63.191261 | 24.256853 | null | CO_6614528021486635886027589 | 6614528021486635886027589004118557527500716352373215831464777984136998431266897688906427816473629426533581698360593432236690989478787039788892598634243895 | 13026916927859858827652360042772708372604254214467578041154805612428823196237764797814773191913750062229630628338537941108444621458431219382658029194579497 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.469538,
6.99929699,
2.34549201
],
[
4.45816201,
2.41052001,
2.380802
],
[
1.50988398,
6.885789,
2.216972
],
[
1.49063802,
2.34415298,
2.39959398
],
[
2.96683299,
4.64886903,
4.64011199
],
[
2.97822099,
9.24664303,
0.0183... | [
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_145"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1725903775725183022764408 | 1725903775725183022764408739782879221377980953962660608836437406342903535859666381918545347868613882739615861306826095874101078130440552864230565961355862 | 2025-04-16T19:49:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,030.672088 | [
[
-55.05845669,
12.56450729,
-27.92606369
],
[
-32.19407027,
34.85415223,
-50.58988642
],
[
-7.78176659,
2.0248991,
5.68261579
],
[
40.42769499,
-35.35841976,
19.09242655
],
[
29.48028445,
19.88718895,
-50.14730547
],
[
18.05822898,... | [] | null | null | null | null | null | null | 109.358615 | 50.407385 | null | CO_2689126084704945200440373 | 2689126084704945200440373218761328740409564758373032108194401773696595820450558545276229784655771909810152350681982826510744063147623297865569022540555810 | 7266782893348824828012007478183639302967537413158892191174692382598988055866639364557363839071845772438827747030101422279000997821810980220643024788686903 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.526916,
7.05143799,
7.06019503
],
[
4.51430502,
6.76388,
2.493096
],
[
4.64596601,
2.19820701,
7.00395402
],
[
4.09362001,
2.78259501,
2.20423402
],
[
1.46869399,
7.13511102,
7.22570198
],
[
1.46560598,
7.13072901,
1.934... | [
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_7359"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1725927656286605864930794 | 1725927656286605864930794466393582822484359564127132843836462628060136605018794999591452012619108699063742631806109994026771468198348788677578503540097422 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.329063 | [
[
54.70761159,
9.89753404,
-19.1125412
],
[
-44.84053253,
-43.28152638,
-28.51883489
],
[
-51.02401551,
27.42009599,
2.20676858
],
[
38.94618713,
-50.07357813,
-46.49957945
],
[
0.76902969,
16.48120725,
26.57139218
],
[
-19.27316974... | [] | null | null | null | null | null | null | 78.653542 | 38.632853 | null | CO_1535683623291276941333479 | 153568362329127694133347951191106047322306613755607882172114055182555012044343324373918090327875139012682207051293352846890748917857417792409459336880243 | 3969215390780391615986138571399309373866564804922210558374111196941638509835978431256904592257910294044095125278863895123557668775095752099086276718669200 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.44331901,
7.02465501,
2.31523799
],
[
4.48790998,
2.45484099,
2.39910899
],
[
1.53013502,
6.83313798,
2.23659998
],
[
1.49875301,
2.34924001,
2.45026202
],
[
2.95469901,
4.66308199,
4.62170398
],
[
2.97269802,
9.21748203,
... | [
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_371"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1712379706818678901421471 | 171237970681867890142147121000755663885755735565258562583214436989046775751216658032047582423852238840942546311522493303557480283260570187542190215070999 | 2025-04-16T15:44:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.538896 | [
[
0.03857785,
-0.03462486,
-0.0444547
],
[
-0.03857785,
0.03462486,
0.0444547
],
[
0.02487883,
0.08273159,
50.76758602
],
[
-0.02487883,
-0.08273159,
-50.76758602
],
[
0.0823188,
0.0233188,
50.69295635
],
[
-0.0823188,
-0.023318... | [] | null | null | null | null | null | null | 50.76766 | 33.842992 | null | CO_9961784949852505718034212 | 9961784949852505718034212460785343541643152654119044035149742651399585518226539634133072680987717504402452859311698658989425975083537435228524031272049310 | 7220316333314383569368619609193913392825681752349093227324302234880307319472706839319557794825734696565194905039257601451578969051574821226751796271788950 | [
[
3.45151499,
0,
0
],
[
0.51482374,
3.41290378,
0
],
[
-1.98320047,
-1.70647865,
4.41741298
]
] | [
[
0.38599229,
2.55980829,
1.104353
],
[
1.59714633,
-0.85338285,
3.31305949
],
[
0.12874224,
0.85322084,
0.71956036
],
[
1.85439623,
0.85320447,
3.69785214
],
[
-0.12872112,
-0.85320267,
2.92826685
],
[
2.11185954,
2.55962798,
... | [
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_6527"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1715205826033852705413257 | 1715205826033852705413257205672964622823138634655150334344241363185647568022992232947405967997500690612521230455701792274619342979192286794988857708898377 | 2025-04-16T15:43:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.163432 | [
[
4.23503291,
11.04236467,
-15.16537918
],
[
-28.77029694,
-45.75914375,
-4.99820671
],
[
12.03456337,
-16.27436072,
-21.55627551
],
[
-3.90105614,
-2.62661142,
8.68265613
],
[
-14.20700097,
12.71951804,
-20.4658203
],
[
19.44323655... | [] | null | null | null | null | null | null | 96.455504 | 42.943157 | null | CO_1358774887809054735571932 | 1358774887809054735571932026438976784520099067342946228170129206687057650994644528054914328989030073565139997537582487963570954599882752400869877424145429 | 5350302750500963511582079169094425307970309076353203845511219008474254374990595315570974075883556054463896662754754716292063114916308652894969010643555889 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.36712299,
6.827146,
2.44394099
],
[
4.39505498,
2.40487501,
2.20102302
],
[
1.497662,
7.16451698,
2.59276903
],
[
1.62096803,
2.49603902,
2.08216801
],
[
3.02405198,
4.59216599,
4.53935198
],
[
2.99705002,
9.22122902,
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_613"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1717876994432138302493348 | 1717876994432138302493348216282046727962831581669331875773432374502850034983853581608196376918088119625572925397452342558154168867840636296913951020719411 | 2025-04-16T16:28:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.884256 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-74.88179712,
-76.71289755
],
[
0,
74.88179712,
76.71289755
],
[
0,
74.84057459,
-76.68656346
],
[
0,
-74.84057459,
76.68656346
]
] | [] | null | null | null | null | null | null | 107.201456 | 71.451758 | null | CO_9347372065041566692709098 | 9347372065041566692709098811293362345159946426846610024884796786329552471283797969559444539998917381020625461577655643184041874383527012803181370746968616 | 9433869837192419356906332691265461777183745106328745163095890852529610149231903025663647885333564568293437381498872526897649948351985283221490525775305686 | [
[
3.37474954,
0,
0
],
[
0,
3.17263571,
0
],
[
0,
-0.00006248,
4.51219296
]
] | [
[
1.68737462,
1.58628671,
2.25609658
],
[
0,
0,
0
],
[
1.68737462,
0.61828783,
0.87936
],
[
1.68737462,
2.55428559,
3.6328332
],
[
0,
0.96797393,
3.13545746
],
[
0,
2.2045995,
1.3767357
]
] | [
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_1545"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1720246294646483332180556 | 1720246294646483332180556384951010600417816839250440077310147024151683112581332758728289612551241482096883044857448307790575580064222088383996266164765107 | 2025-04-16T20:03:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.285356 | [
[
-6.62835866,
27.15777578,
-46.53892684
],
[
6.62835866,
-27.15777578,
46.53892684
],
[
-6.56707073,
-27.17120869,
46.56749988
],
[
6.56707073,
27.17120869,
-46.56749988
],
[
-6.63616643,
27.15576078,
46.52768391
],
[
6.63616643,
... | [] | null | null | null | null | null | null | 54.313286 | 38.468396 | null | CO_8842396528733745644384179 | 8842396528733745644384179660980287383988604091757515551167077086247427157863732409966341822049948346444182461064429231631533528406925073664152094899044811 | 4654200408712716052224883774135193961450270040154475341220222830517328851514424514357962039124053751700337571032682364718622042078212969830186145923352203 | [
[
5.55099435,
0,
0
],
[
0.00002581,
4.83376652,
0
],
[
0,
0,
9.12310336
]
] | [
[
2.01198375,
2.86448547,
3.38460639
],
[
3.53903647,
1.96928085,
5.73849733
],
[
4.78738475,
1.96928241,
1.17690901
],
[
0.76363547,
2.86448406,
7.94619481
],
[
2.01197105,
0.44760231,
1.1769456
],
[
3.53904917,
4.38616416,
... | [
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_4495"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1719915829521280936294067 | 1719915829521280936294067008007832656000979832173020533183141833955214082229918404637005001480628173071407907480157366609393914617667694419880983096646082 | 2025-04-17T18:48:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.677173 | [
[
3.56568696,
14.32299304,
2.36494156
],
[
4.36414304,
-28.29386775,
7.28369782
],
[
-11.64768032,
-11.9330815,
-25.11772947
],
[
-25.64420339,
6.04771912,
12.09473182
],
[
-5.71185333,
-23.19713896,
-30.52874759
],
[
-4.4624556,
... | [] | null | null | null | null | null | null | 69.520761 | 32.498473 | null | CO_2456975626598693235211832 | 2456975626598693235211832036732633399980004948645690811855818994036098287778207261809340491458682838789543054949097129421275643797368452175961308485252235 | 10299407661584582823543266036112203464741013096437767103539700965549012297916500700892609374885867554798027328327942994886684953099365400932504636451936489 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.89188002,
6.63903402,
1.22110799
],
[
3.78559202,
2.93604303,
1.25167501
],
[
0.09244398,
6.60437402,
1.27664303
],
[
0.04308799,
2.82763699,
1.00919198
],
[
5.5287422,
2.8681762,
3.67931481
],
[
5.6305822,
-1.01768178,
... | [
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_6200"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1719586335160122915996145 | 1719586335160122915996145887241647607747521944817422362737529772098824924775680019826926834217449510942858600991433273648483137693057530441120101847749963 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.375516 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-85.58373429,
-82.85403172
],
[
0,
85.58373429,
82.85403172
],
[
0,
85.63430366,
-82.97545328
],
[
0,
-85.63430366,
82.97545328
]
] | [] | null | null | null | null | null | null | 119.239925 | 79.453017 | null | CO_6913225729490474394194077 | 6913225729490474394194077834271707778186348128104400994131850681101710033339140400278254045968846378291294458158969851756858337463042789741600809987593689 | 948665107227369217397179725545887761740814015310334574043069653033969153111687311624833345092987849561933105121221718599275479723402894847584283260707053 | [
[
3.50973944,
0,
0
],
[
0,
2.96112683,
0
],
[
0,
-0.00006689,
4.64855047
]
] | [
[
1.75486962,
1.48052992,
2.32427538
],
[
0,
0,
0
],
[
1.75486962,
0.57706696,
0.90593407
],
[
1.75486962,
2.38399293,
3.74261665
],
[
0,
0.90343631,
3.23021033
],
[
0,
2.05762354,
1.41834043
]
] | [
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_1873"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1728253790348084129387200 | 1728253790348084129387200030600486643156290139976425977416658852789606043453438014578962284295826492923567813522792199257741411191327136761096434173422788 | 2025-04-16T16:08:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.037358 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-4.32879083,
8.47306723,
-0.98069672
],
[
4.32879083,
-8.47306723,
0.98069672
],
[
4.32496382,
-8.4687994,
-0.98409678
],
[
-4.32496382,
8.4687994,
0.98409678
]
] | [] | null | null | null | null | null | null | 9.565201 | 6.375079 | null | CO_1483030705970403039814261 | 1483030705970403039814261398681627491917561457527746345260326423990353252177539647999090287329429616241790305749443655972650025229045527227624317881332303 | 3925419757653055473319206495835112784024225498860463528014791230865666458359303005232275096208649437408642450666291434634311743707073356310590609767192416 | [
[
3.19261336,
0,
0
],
[
1.69879551,
4.70505729,
0
],
[
-0.00001104,
-0.00006628,
5.08313466
]
] | [
[
2.44569891,
2.35249545,
2.54156733
],
[
0,
0,
0
],
[
1.92737472,
0.91693344,
0.99062809
],
[
2.9640231,
3.78805746,
4.09250663
],
[
0.51831955,
1.43553522,
3.53219644
],
[
1.18046502,
3.26945566,
1.55093828
]
] | [
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_1250"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1732944353506801142241671 | 1732944353506801142241671104019711074149276716606377126614811635663060787019543150413308765945241819350760412544615755607785511836482799992717408643022998 | 2025-04-16T18:46:47 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.716148 | [
[
9.77101252,
22.93657442,
22.24828963
],
[
-17.73165425,
-20.30847999,
-9.09344574
],
[
-7.42734673,
32.94172623,
-1.39538328
],
[
16.90423328,
-19.8200171,
11.98120238
],
[
-11.28959399,
-7.42376435,
-11.31321347
],
[
-11.77148015... | [] | null | null | null | null | null | null | 103.120286 | 38.898673 | null | CO_3698069529347330579588735 | 3698069529347330579588735562877009031700265161915954404107365334755071188935939919476935988911536246822429854373840158417430275449744305946781352575284558 | 8417824504839524051346082720673267878908862344476004663359769156590999183353448608654019894968672441408430500568293526384945760612775656709512474735801765 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78269101,
6.527613,
1.25046701
],
[
3.85657897,
2.850853,
1.13755498
],
[
0.02145502,
6.59131699,
1.355439
],
[
0.03211503,
2.846842,
0.98246101
],
[
5.52444623,
2.92462322,
3.6140118
],
[
5.72636524,
-1.03807976,
3.6571... | [
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_6341"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1738144064910809731616195 | 1738144064910809731616195528592966056541674302821263029364289135573598139547523734061359593970316714140613799632653064773169397481217431128096448842739809 | 2025-04-16T21:37:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.668892 | [
[
32.45038792,
-19.4244724,
-9.13082711
],
[
-12.90399028,
20.75748337,
-44.59269449
],
[
12.32829014,
-8.09294947,
46.38380425
],
[
-5.80485559,
0.77810387,
40.05994698
],
[
-2.16923319,
-4.46461755,
10.75428371
],
[
-10.77969452,
... | [] | null | null | null | null | null | null | 70.555734 | 42.131959 | null | CO_8006611507992982122907131 | 8006611507992982122907131199982699432505669817688029970629977270351365015874587528757770503284074294362621939645716135992257507854789774800656899740877070 | 7631809692451194413948164703948433589694561080355927996401338693892454964905356046725487804182747864858561754970815510296854716677494676810566058961702807 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.45455898,
3.08528001,
3.61975501
],
[
4.47871002,
3.12003499,
5.957602
],
[
4.029826,
2.25235703,
1.354747
],
[
1.62486801,
2.69626398,
8.27015002
],
[
1.44918402,
0.47597901,
1.33677301
],
[
3.160351,
5.23109698,
8.1272... | [
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_2462"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1738115887434280780413982 | 1738115887434280780413982391155890215378901397073473262124048069014166043597737619722815638548475933785068706443281396879193784720524344432603773234335469 | 2025-04-16T16:03:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.76669 | [
[
25.49170452,
-81.64724865,
25.8990168
],
[
-25.49170452,
81.64724865,
-25.8990168
],
[
-62.95115023,
-18.7843991,
18.61306614
],
[
62.95115023,
18.7843991,
-18.61306614
],
[
25.49170452,
-81.64724865,
-25.8990168
],
[
-25.49170452... | [] | null | null | null | null | null | null | 89.36923 | 65.00541 | null | CO_1071799793824373278187632 | 10717997938243732781876327503922670673621130081063899538008503195277103022203820524808934292092755587873436472697513544714424517950839972180051543436138612 | 11250926825264992767580446020906525662720388397291036129621936279101467114856537506673621278293494953875148287292566475908023953696476104616431517459116360 | [
[
5.72690973,
0,
0
],
[
2.3443206,
5.62629368,
0
],
[
0,
0,
10.46963866
]
] | [
[
3.46497159,
3.33413653,
3.88416127
],
[
4.60625883,
2.29215731,
6.58547751
],
[
5.89416895,
2.29215922,
1.35061626
],
[
2.17706151,
3.33413484,
9.11902257
],
[
2.2928114,
0.52098967,
1.35065824
],
[
5.77841905,
5.10530434,
... | [
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_3254"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1738767425840429654494818 | 1738767425840429654494818904244923542188724898372429775039382014077928904222203800598692357475652231109832245604699944423600819211704733491418288414472332 | 2025-04-16T18:06:12 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.443761 | [
[
-26.73608583,
30.65411507,
12.24625135
],
[
-24.0468153,
-30.08026885,
20.81969485
],
[
8.86547746,
34.21014689,
6.5394773
],
[
18.76609672,
-26.72079195,
-43.34077128
],
[
-25.49071104,
-5.23843263,
10.00678176
],
[
-2.90559724,
... | [] | null | null | null | null | null | null | 57.634198 | 31.016098 | null | CO_9468328359979437876215900 | 9468328359979437876215900117026014412232057792994785061645832979614443325083889651858804283924585449961560583149311339023268818946463944303463850405174434 | 8704965690124406335799746147336866376178206585960001846905609772690555316948899779662269724701528762614330919600383558457851100808044706049810733292920088 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.86867401,
6.719165,
1.21015799
],
[
3.86452902,
2.95653499,
1.16007898
],
[
0.00182598,
6.53737902,
1.20554002
],
[
0.01311502,
2.82922198,
1.28702501
],
[
5.71378024,
2.7175242,
3.6197948
],
[
5.66832921,
-1.04902177,
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_5312"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1738459464225664936183269 | 1738459464225664936183269061845780158823626533368346589507615178116357944318627169678044657482624704560400966293394799804945291115411549305945323933533868 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,936.472481 | [
[
9.98544287,
128.97184249,
-79.68623318
],
[
-59.03112721,
-76.34540125,
-77.78251074
],
[
-41.20442767,
284.33043023,
-14.19414168
],
[
67.79850898,
-122.26711208,
-30.21803356
],
[
119.61960259,
151.80140134,
-36.81502784
],
[
26... | [] | null | null | null | null | null | null | 287.650955 | 111.600047 | null | CO_6767623642499653145219797 | 676762364249965314521979776334245081212702400805731163274671745570683227988770508297365231081826267418996447487442108437310218316645428458812653503256240 | 7729348707975550403897800803009142596204333885431635489720731150522391007891623281728580323757698231168624203594139548815891637918201608796210120592168670 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.489783,
6.08414299,
2.26626502
],
[
4.40650002,
2.724261,
2.37128803
],
[
1.51562598,
5.290541,
2.43636598
],
[
1.39485001,
2.772616,
2.14503797
],
[
2.82183298,
4.47181902,
0.06071499
],
[
2.92382602,
1.01107198,
4.6176... | [
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_290"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1736093000734364360554640 | 1736093000734364360554640415681993245686900270170120313415466435700823227115242421035386276534300245732334214551234349219371304506882857854286690400983259 | 2025-04-16T16:30:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,990.615461 | [
[
0.00347707,
-0.00347707,
0
],
[
-0.00347707,
0.00347707,
0
],
[
-0.00355408,
0.00025198,
-0.70932301
],
[
0.00355408,
-0.00025198,
0.70932301
],
[
0.00025198,
-0.00355408,
-0.70932301
],
[
-0.00025198,
0.00355408,
0.709323... | [] | null | null | null | null | null | null | 0.709332 | 0.474527 | null | CO_5753813710240191469312714 | 5753813710240191469312714381386391065452853711800637008403955283589710688458664889070809610316666619838719735832664958005952720316576356959360234389286423 | 435742407775406846122642288023979673723892388871417774936351170436201346630046460904037156536748499135051717859548216054026495766186202550718590137183071 | [
[
3.80433641,
0,
0
],
[
0.19008987,
3.79958436,
0
],
[
-1.99724691,
-1.89982431,
4.85669831
]
] | [
[
0.14241372,
2.84983255,
1.21417445
],
[
1.85476516,
-0.95007296,
3.6425236
],
[
0.04756249,
0.94988988,
0.79111644
],
[
1.94961623,
0.94986962,
4.06558166
],
[
-0.04754373,
-0.94987203,
3.2194656
],
[
2.04472244,
2.84963147,
... | [
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_6441"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1739009375038103832668313 | 1739009375038103832668313593782580583572583239555029434488775279030763452572527027761523018889517517884074297496573076602146558041739601700120005408637719 | 2025-04-16T20:03:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.181522 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-76.13535057,
-68.83246873
],
[
0,
76.13535057,
68.83246873
],
[
0,
76.12223931,
-68.78504064
],
[
0,
-76.12223931,
68.78504064
]
] | [] | null | null | null | null | null | null | 102.637714 | 68.4113 | null | CO_8943240343742201351357550 | 8943240343742201351357550230711231231994723389366094776472236221070490111970041387594362932092558821134051148687235686183839186707326240199950773463232684 | 5174351547829741565980846849199317568960240609974868157169826887044098692623181353825092427562797598456782620084471116744083837599586891523358333327031523 | [
[
3.54830801,
0,
0
],
[
0,
2.99366668,
0
],
[
0,
-0.00006762,
4.69963344
]
] | [
[
1.77415391,
1.49679948,
2.34981687
],
[
0,
0,
0
],
[
1.77415391,
0.58340836,
0.91588939
],
[
1.77415391,
2.41019065,
3.7837443
],
[
0,
0.91336418,
3.26570715
],
[
0,
2.08023478,
1.43392658
]
] | [
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_1855"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1739897711985899414084874 | 1739897711985899414084874832007699282617528372403096805164082448432457723778540204948204026081894984288409390790716208898791580236736255344677374112673604 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.54706 | [
[
-13.2111222,
32.1564791,
0.16072677
],
[
-13.57397977,
-5.15956995,
-28.68208008
],
[
55.35540203,
-22.52569392,
16.56556881
],
[
-46.10692459,
11.02042413,
114.36077557
],
[
-11.66391871,
11.48376328,
-18.53754067
],
[
31.3684893... | [] | null | null | null | null | null | null | 123.796952 | 53.433663 | null | CO_1109096647430047333910061 | 11090966474300473339100617650713053560528545921031987189917569681424623617978337274771751460051030570867895254332349569714933675068022365977829988575205255 | 2145422919464375773180888223585117554364680444401361431316942172228510677310360657486601757225908370917633459077367902536593669299381522671805836851425950 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.72726301,
3.434909,
3.53812598
],
[
3.84873001,
2.34735302,
6.08054897
],
[
4.20530302,
2.34050002,
1.17790601
],
[
1.34249702,
2.67840499,
7.61744799
],
[
1.69762501,
0.788095,
1.568296
],
[
3.11139898,
5.392586,
7.9763... | [
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_2041"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_1744351288578972997443946 | 1744351288578972997443946056505503211093850384439020111184277095941668982135711940490689226497754435453138898092766587726290771941163214993817970717757198 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.324027 | [
[
0.00534513,
-0.00534513,
0
],
[
-0.00534513,
0.00534513,
0
],
[
-0.01285221,
-0.01864524,
-55.64078226
],
[
0.01285221,
0.01864524,
55.64078226
],
[
-0.01864524,
-0.01285221,
-55.64078226
],
[
0.01864524,
0.01285221,
55.64... | [] | null | null | null | null | null | null | 55.640787 | 37.096378 | null | CO_4386425547264966857660143 | 438642554726496685766014390457033593224775690416295097665789856707652484628714249714950823432323453994417336519896782703383298895507571311853417560126736 | 7348735200777738861079770543965701591878537528693729563569649659989142378012192860369346948608868926383949670687118924779307026326629427774970648758777597 | [
[
4.07364504,
0,
0
],
[
1.74480164,
3.68106658,
0
],
[
-2.90926191,
-1.84055769,
5.3425442
]
] | [
[
1.30849833,
2.76094161,
1.33563599
],
[
1.60068672,
-0.9204325,
4.00690787
],
[
0.43624272,
0.92026181,
0.87025673
],
[
2.47294218,
0.92024716,
4.47228719
],
[
-0.43620602,
-0.92023863,
3.54152866
],
[
3.34539086,
2.76074757,
... | [
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_6562"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8330962504079812864814373 | 8330962504079812864814373457798123898499091053167315293378759624925068911892536398675418464474782571772363245341400739895213717848963677665568940015701176 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.891035 | [
[
2.29448176,
8.4401703,
-0.06864099
],
[
-6.67056053,
7.33976661,
32.63215263
],
[
0.92853902,
7.51397526,
-11.94133008
],
[
8.58929713,
5.2906042,
30.60131356
],
[
-20.86882311,
-29.31977483,
-11.54831821
],
[
-8.67304316,
7.4... | [] | null | null | null | null | null | null | 48.518908 | 27.223645 | null | CO_1829846142135026042100129 | 1829846142135026042100129179088960249318596140653248099174670967152677731979959971116108113677787623341163715917841025738412470241049568977877190110096669 | 13372083610819467420935703909641912354181816915771204652216308529230594687367386516951431079515891569980733414640240842807073429568289350790674230760660512 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.48952301,
6.98835202,
2.37794899
],
[
4.42773099,
2.30357302,
2.23139499
],
[
1.49033099,
6.938836,
2.33708
],
[
1.477659,
2.352867,
2.28245298
],
[
2.99235399,
4.68028501,
0.01073801
],
[
2.946793,
0.01739501,
0.0922060... | [
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_131"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8330565659547591717148806 | 8330565659547591717148806836449602992979823942494411867618236263624382717038003458053342237264254175520974209196260901828737164660729861365590812818293324 | 2025-04-16T16:45:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -18,969.23012 | [
[
-193.6684445,
110.81050168,
-11.49639861
],
[
-487.72026892,
-4.51153488,
-281.69535308
],
[
123.02293255,
384.66706807,
-104.80625058
],
[
275.85812574,
-71.25415746,
451.95848281
],
[
818.71376188,
1528.40535436,
2260.62073788
],
[
... | [] | null | null | null | null | null | null | 3,405.281557 | 599.425612 | null | CO_1313755144113140369419489 | 13137551441131403694194896441124538288808423354924859144597869564235337832445466678915828349213074306751417912402201898215127021949037419916782577613655174 | 12291955586430112152265080129757961554086211417771593443148285211516527548546232746574027786636999750878888117579993121866339996157406591347378667414482123 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
5.98112001,
5.16263103,
0.471344
],
[
5.24765124,
2.92812421,
2.70071579
],
[
-0.83557077,
4.07546521,
4.66698382
],
[
0.455158,
3.97697601,
1.52590297
],
[
-1.60569978,
2.2994402,
4.68969479
],
[
5.30406725,
1.65012024,
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_5708"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8330182664760542649991224 | 8330182664760542649991224007564402531319593893359614205842015123298951791384759680486071581380611674231597029026104909467864685962519300955962514587785995 | 2025-04-16T21:09:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.742959 | [
[
-0.0473021,
-0.08569818,
108.40634552
],
[
0.0473021,
0.08569818,
-108.40634552
],
[
0.01226444,
0.03277775,
-22.40212484
],
[
-0.01226444,
-0.03277775,
22.40212484
],
[
-0.05348697,
-0.00763307,
-33.62039833
],
[
0.05348697,
... | [] | null | null | null | null | null | null | 108.40639 | 54.809661 | null | CO_9269350182204159092415748 | 9269350182204159092415748512865183968283825102992850944273164568047695008960312722503726992652745137499663051161791642039516505433799693146308955254135363 | 12087262227606871233875935459599560429908965697507911298736719707755738897692097505297691617617715415439940222057018044002295313144353346460823674704099235 | [
[
4.35080166,
0,
0
],
[
-0.0000081,
3.55974662,
0
],
[
-2.17542986,
-1.77991399,
5.09879722
]
] | [
[
-0.00018884,
2.66994263,
1.27469944
],
[
2.17555253,
-0.89011022,
3.82409794
],
[
0.00004488,
0.88992916,
0.83055246
],
[
2.17531871,
0.88990314,
4.26824498
],
[
-0.00002105,
-0.88992106,
3.37995096
],
[
2.17538452,
2.66975336... | [
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_6984"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8331729478980186835672102 | 8331729478980186835672102668466884759390804937362834022989114645834677073617386772126931009325369658644538180259342832017736376250511431404832245656681716 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -79,406.565703 | [
[
0.53478564,
0.34238645,
1.56332297
],
[
0.76749741,
-0.48241107,
-1.11429864
],
[
0.44050309,
0.19509965,
-1.3262035
],
[
0.81379215,
-1.19756902,
0.86255658
],
[
0.79146003,
-0.08879048,
0.48484567
],
[
-1.0903782,
-0.2377072... | [] | null | null | null | null | null | null | 3.492326 | 1.357573 | null | CO_8485119487655402545161371 | 8485119487655402545161371806917316298078688986045856533835948110806843750461112719125892838548957293127145556365756167705702785021543884508291634109220257 | 10946480458712339130525488940417008082961546359274740982495980308925861915706306137482150884401508893275385001705073488513391557446249737634150682623549385 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.01672643,
8.82579811,
3.47242499
],
[
7.14538742,
3.23111421,
3.41981563
],
[
1.84712539,
8.81110807,
3.45427399
],
[
1.77132809,
3.14594263,
3.50007633
],
[
8.48610208,
7.72897223,
5.80008581
],
[
8.49857277,
2.22363543,
... | [
true,
true,
true
] | O63Ti32 | O63Ti32 | A63B32 | [
"O",
"Ti"
] | [
0.6631578947368421,
0.3368421052631579
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 95 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7519"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8334971155563771588094085 | 8334971155563771588094085619312082844218225487643136204785499459210934805148378104208346044257042052173359467898443995977429637892055744833302458511593426 | 2025-04-16T16:26:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,930.209651 | [
[
3.31862554,
-65.50668605,
21.37525938
],
[
-3.31862554,
65.50668605,
-21.37525938
],
[
-19.47724589,
-23.9721293,
5.79382926
],
[
19.47724589,
23.9721293,
-5.79382926
],
[
3.31862554,
-65.50668605,
-21.37525938
],
[
-3.31862554,
... | [] | null | null | null | null | null | null | 84.560595 | 60.716891 | null | CO_9243093859301057638497367 | 9243093859301057638497367120310906825816227965608724135516567234385063786924262830173853884724103959893972874583276394239683589072298966077531999469920338 | 8868825816198100715861733671793494663326324622641026717420987780498323811508091615415558559457907028438759111750512996217399811224311168164021702058092590 | [
[
6.09511898,
0,
0
],
[
2.2030303,
6.10151447,
0
],
[
0,
0,
11.0850935
]
] | [
[
3.51470128,
3.61575173,
4.11249065
],
[
4.78344822,
2.48576258,
6.97260298
],
[
6.15416396,
2.48576465,
1.43001191
],
[
2.14398557,
3.61574983,
9.65508184
],
[
2.41318628,
0.56499465,
1.43005635
],
[
5.88496324,
5.53651977,
... | [
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_3673"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8336822351127908041659854 | 8336822351127908041659854322831646534767614479644447609416509209269230743861967119795166377275151515551995030387216964328672248376246064397413878461535376 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,932.229244 | [
[
-11.54391051,
66.81284483,
-83.41287087
],
[
11.54391051,
-66.81284483,
83.41287087
],
[
-11.53228962,
-66.83459652,
83.47641136
],
[
11.53228962,
66.83459652,
-83.47641136
],
[
-11.54391051,
66.81284483,
83.41287087
],
[
11.54391... | [] | null | null | null | null | null | null | 131.293815 | 105.998135 | null | CO_5707802474688666149427365 | 5707802474688666149427365962554311146707311270284222671768772897690139844299587094695959256271646078906835696962228266042748592575988531989405827402490190 | 12350239379884371737083139393390483149029499479165759726630392741569730241126893856530850738053693098063030532789217759828695595219568297816334987196043442 | [
[
6.14620635,
0,
0
],
[
0.00002319,
3.92485316,
0
],
[
0,
0,
9.38697189
]
] | [
[
2.22771775,
2.32586433,
3.48249964
],
[
3.91851139,
1.59898878,
5.90447235
],
[
5.30071518,
1.5989901,
1.21094886
],
[
0.84551401,
2.32586316,
8.17602318
],
[
2.22770636,
0.3634378,
1.21098651
],
[
3.91852278,
3.56141541,
... | [
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_3844"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8337227334914925698939449 | 8337227334914925698939449069165834484220985952136955732259179417853558185174240955411879898599322508973551387828460694843459930242434806064981153666099880 | 2025-04-17T17:35:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,931.08417 | [
[
29.25618508,
-88.0347588,
18.51537618
],
[
-29.25618508,
88.0347588,
-18.51537618
],
[
-72.23559596,
-25.00996503,
23.91794272
],
[
72.23559596,
25.00996503,
-23.91794272
],
[
29.25618508,
-88.0347588,
-18.51537618
],
[
-29.256185... | [] | null | null | null | null | null | null | 98.833403 | 78.106595 | null | CO_8305050547157857353367055 | 8305050547157857353367055347974295458012599582495810225069738633647126715880791856010862259378199398618353605911629701401103014012793707200574744332526604 | 3113655542761456836909836156306232312605369224935056992940145541143505933003982604987134871761016662145429018587627455082654487733996608517513450128425200 | [
[
5.94858052,
0,
0
],
[
2.97936113,
5.58624163,
0
],
[
0,
0,
11.01734069
]
] | [
[
3.921641,
3.31040162,
4.08735484
],
[
5.0063008,
2.27584015,
6.92998597
],
[
6.34406218,
2.27584214,
1.42127155
],
[
2.58387982,
3.31039989,
9.59606932
],
[
2.43196067,
0.51728099,
1.42131575
],
[
6.49598125,
5.068961,
9.5... | [
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_3310"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8337438012994988973589337 | 8337438012994988973589337214764401174299285811834138704539202715269328020214659954052815297612899892618026818723717568427263718260684773097768379551844929 | 2025-04-16T15:18:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -79,406.295126 | [
[
0.51295694,
-3.05589226,
-3.28260827
],
[
2.01545403,
-2.45466267,
-0.96893596
],
[
-4.35136784,
3.97641345,
3.25686875
],
[
-3.11250663,
-6.35573268,
5.18770217
],
[
-2.40898346,
-0.83739095,
-1.41252427
],
[
-0.36119251,
-2.... | [] | null | null | null | null | null | null | 17.375443 | 3.896942 | null | CO_1166273114873069804096871 | 11662731148730698040968717641178816266555623765813419694232316690254255008865784855438701780407526957604105365909020413556824006609494865467107099604086364 | 9968789680206677213511666669714124995639663093361964513362955137745571992922605141960939730031447774160175618944863451205875602522090246954885402356582063 | [
[
10.35150501,
0.00002646,
0
],
[
0.00002858,
11.01713167,
0
],
[
0,
0,
9.2634589
]
] | [
[
7.01777628,
8.83641034,
3.48393127
],
[
7.12475755,
3.23821848,
3.42150116
],
[
1.87313188,
8.78827076,
3.44294875
],
[
1.77931815,
3.18270014,
3.4642768
],
[
8.48988416,
7.74545706,
5.80896268
],
[
8.49840061,
2.23498416,
... | [
true,
true,
true
] | O63Ti32 | O63Ti32 | A63B32 | [
"O",
"Ti"
] | [
0.6631578947368421,
0.3368421052631579
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 95 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7523"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
PO_8339873443445184302108288 | 8339873443445184302108288511422494351363434618726503642518007937674619848807119240325362773361537775064734227471301333633094445200686357910770944491772345 | 2025-04-16T15:44:43 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.888055 | [
[
27.28980352,
19.28675666,
-4.36553545
],
[
50.40863247,
-5.18838082,
4.54277355
],
[
-30.18130989,
26.24843467,
-3.64093951
],
[
-47.01096221,
-7.14045518,
9.19714534
],
[
21.90916337,
-13.94484131,
-22.59010926
],
[
1.53069924,
... | [] | null | null | null | null | null | null | 58.131935 | 30.263012 | null | CO_1184403732755684901389936 | 11844037327556849013899360091670821638077699582847953284061913614858767455806913088204279312085443253430028836900570629597527857901894325508670473013639901 | 57587472283706525886165196074899772454477467671308160252946914836492247738557794619021317367381274159926811353060624738415478535566500710377021184784578 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.490504,
6.99736401,
2.277971
],
[
4.40345202,
2.28459001,
2.36017001
],
[
1.50124501,
6.957388,
2.26503199
],
[
1.49691401,
2.32587202,
2.270573
],
[
2.906205,
4.52387202,
0.09222501
],
[
3.003003,
0.077828,
0.02225503
... | [
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_808"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "10837191740286119201... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.