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_8706319525464880861486397 | 8706319525464880861486397853978183890096253655316455261274365366586811361273921572318348440544105636008391658368845343926619996917720359850421445889176270 | 2025-04-16T21:14:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.058001 | [
[
-4.14812437,
30.0272227,
-1.49051238
],
[
14.55809071,
36.6977552,
-5.81154415
],
[
-16.97980773,
-19.02745174,
1.51926719
],
[
-11.12460645,
-52.57536792,
-5.92715145
],
[
-4.45478063,
11.65997986,
15.31643693
],
[
-25.07184753,
... | [] | null | null | null | null | null | null | 85.969764 | 35.099159 | null | CO_7391855486346428365845899 | 7391855486346428365845899728431120666017325128717795356190730541796605551620400502003932915042790769871467133504659140753203430684910865295386340891821016 | 10563753442642114976324467127630093424822345910006228898149155201239865826697826548716176752487835332618384847211459640203989902953524167691558629020484933 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.97464242,
4.64726446,
6.09156861
],
[
3.79969501,
6.77853102,
1.19689898
],
[
1.96792642,
0.70338944,
6.08036662
],
[
3.80585601,
2.96161298,
1.291559
],
[
-1.84684654,
4.78050547,
5.99921861
],
[
0.00508201,
6.72861801,
... | [
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_7663"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8706124386235260782456330 | 8706124386235260782456330771898453778312446825160998667106227943690521807650367088768368150030451986207671930750006463490394805852677041715641413795832966 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.297086 | [
[
-140.830595,
-2.35492287,
-79.57687361
],
[
55.5753035,
-34.65903163,
24.65720315
],
[
108.54155645,
-8.82489168,
-36.16482374
],
[
-42.66638089,
-9.48710824,
15.02406746
],
[
-59.78919343,
17.07520949,
-9.16260457
],
[
60.4817602... | [] | null | null | null | null | null | null | 161.775403 | 64.811033 | null | CO_9957366533689940688748156 | 9957366533689940688748156020954648696611907863106301070819142119275913269013755350729412861738195895542270591961550523590069353882009046255090709553824626 | 9670707877954578680970775843790793813837062722363411766023039041171046419582597090781635192221908872832664716999027142714160329829651794585378219507795790 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.95282598,
3.49337801,
2.98212002
],
[
3.41250602,
2.52413601,
5.722057
],
[
4.34765102,
2.49860701,
1.37843599
],
[
0.93272502,
2.00130502,
8.05397403
],
[
1.84952301,
0.79415,
1.42998102
],
[
3.15331098,
5.276729,
8.106... | [
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_2258"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8710567656204288931129780 | 8710567656204288931129780526780399518526431258402957342591534147455885884376389914340371831248742508939979559402728566805841029948333965149686609026836470 | 2025-04-16T16:09:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.487005 | [
[
0.46458435,
22.69368995,
12.86805003
],
[
-0.46458435,
-22.69368995,
-12.86805003
],
[
0.46892211,
-22.69646034,
-12.8583391
],
[
-0.46892211,
22.69646034,
12.8583391
],
[
0.46458435,
22.69368995,
-12.86805003
],
[
-0.46458435,
... | [] | null | null | null | null | null | null | 64.612584 | 41.349773 | null | CO_1824206283042879843408201 | 1824206283042879843408201052515389928609804729032168941688084185541783666513145102123873262793216031929245899554126668443978804066223833842311063212504470 | 8843195967695052207881004880508889812127823934110208168135733364439574630291772991922292659732663509871021417653365330825024950917109000991536036348793248 | [
[
6.93033249,
0,
0
],
[
0.00002439,
3.97167597,
0
],
[
0,
0,
10.48501382
]
] | [
[
2.51192674,
2.35361163,
3.88986548
],
[
4.4184303,
1.61806467,
6.59514877
],
[
5.97697422,
1.61806607,
1.35259978
],
[
0.95338283,
2.35361033,
9.13241458
],
[
2.51191466,
0.3677737,
1.3526418
],
[
4.41844239,
3.60390271,
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_4370"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8714547813449071716324213 | 8714547813449071716324213097881230950716834064979555910872082039577015932905254810629365512313451014493890016621241993272311260416935435297378663142758357 | 2025-04-16T16:32:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.52914 | [
[
-10.96331314,
7.7131256,
10.97744565
],
[
7.12587477,
4.85855978,
9.3110737
],
[
13.90267454,
-23.61905259,
-24.3123889
],
[
-15.42217956,
22.49372082,
37.04890807
],
[
-30.30923089,
-1.52797075,
1.33950361
],
[
-72.55646146,
... | [] | null | null | null | null | null | null | 72.924507 | 37.141206 | null | CO_1246420091435063803393209 | 12464200914350638033932092989004566965543771155506598727282353667567701921952637104328249231887991602553874250331134716175462868590020350424691548444483276 | 8647968358031545027541436504821292711965793662785672903018459142437036532440575584086107487770669980333400667750221781243256967959750947379182291794523473 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.831929,
6.59776698,
1.243448
],
[
3.840874,
2.83791901,
1.147467
],
[
-0.07730502,
6.68205502,
1.27657799
],
[
0.04565699,
2.85244699,
1.05637702
],
[
5.62697724,
2.88371523,
3.63991682
],
[
5.77176923,
-1.00242078,
3.69... | [
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_6193"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8703307925043788747702920 | 8703307925043788747702920125516728711005569674446709687774802198254609158146223881365115208220859769148068530323699500729275318787437195468652298178035067 | 2025-04-16T18:41:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.585832 | [
[
-0.1268505,
18.26413808,
8.33027902
],
[
-0.43948837,
-4.89156147,
16.77662712
],
[
17.05228962,
-3.72398593,
-8.14364483
],
[
3.62644999,
-21.26711698,
8.03489398
],
[
-1.10834479,
5.21004843,
-1.34631788
],
[
-0.58252856,
-1... | [] | null | null | null | null | null | null | 75.591208 | 27.252175 | null | CO_9613447180404395383154357 | 9613447180404395383154357785806380140781706917189932334880271467762857203574149741946211854574917224426223387489140141630141173896668016333094209561700531 | 6283217815122565546123384007210218793436546401972009505563791283904309331621347897765889566123446617743853447290854015165050199328470135376431404250598836 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.52735601,
6.89970202,
2.272559
],
[
4.44982303,
2.29501998,
2.35177901
],
[
1.476345,
7.07341202,
2.33627099
],
[
1.40754401,
2.40318498,
2.30669803
],
[
2.957296,
4.58414202,
0.09825499
],
[
2.99913699,
0.01395102,
4.57... | [
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_911"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8711110393463353735549608 | 8711110393463353735549608183515991390641436872470458546735552905767240032252384410919373282399295131281556692823003487479733504022285256163147852514371671 | 2025-04-16T16:32:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.360687 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
10.53989527,
-18.00511997,
-19.34756186
],
[
-10.53989527,
18.00511997,
19.34756186
],
[
-10.52866594,
18.00022954,
-19.33268757
],
[
10.52866594,
-18.00022954,
19.33268757
]
] | [] | null | null | null | null | null | null | 28.453504 | 18.963214 | null | CO_1229865294549618117740115 | 12298652945496181177401152765329858461543803840369962849057443075690253417738455139980749520668357395210127179357047354894784979236506930332707880180842088 | 11562235172193112576600835385449145449554480536614790595948325889672805390289779284320640180422822796190724305362424821000203314320923860875411329985377882 | [
[
3.26757076,
0,
0
],
[
0.51070225,
5.0942584,
0
],
[
-0.0000034,
-0.00006644,
5.12622114
]
] | [
[
1.88913486,
2.54709598,
2.56311057
],
[
0,
0,
0
],
[
1.73331306,
0.99278303,
0.99902499
],
[
2.04495672,
4.10140893,
4.1271961
],
[
0.15582041,
1.55428602,
3.5621366
],
[
0.35487868,
3.53990582,
1.56408449
]
] | [
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_1411"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8705521147304423933939838 | 8705521147304423933939838320361044620651017252301276360694643607566246448415768867469505601536588064554764268886072945325256651651154035758454733102821123 | 2025-04-16T19:57:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.578252 | [
[
-23.22024768,
-34.32692972,
11.61191503
],
[
6.68821936,
61.91692463,
3.93976678
],
[
6.71249654,
-13.67054319,
-52.50670598
],
[
-9.95611444,
2.86940501,
34.03129978
],
[
24.83104799,
24.3226525,
23.91872641
],
[
-28.61513925,
... | [] | null | null | null | null | null | null | 82.737323 | 48.48656 | null | CO_3397498781598297935302733 | 3397498781598297935302733271533998972645125564908955773941326167799455090810193045092029263342865472213855438095362739527844134139368074664140539376646204 | 8013468879714273827212010959042820340771468410177292949450062834269107447956821408189751299665503780213861588461240542432121878383769433943011646946173694 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76045001,
6.49455402,
1.181564
],
[
3.75245801,
2.721809,
1.19843798
],
[
-0.000039,
6.68606502,
1.23215901
],
[
-0.06174599,
2.95936101,
1.15428597
],
[
5.69386021,
2.92205825,
3.52922083
],
[
6.0940032,
-0.79341376,
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_5871"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2111378234540610054884077 | 2111378234540610054884077528182605860154006947173391504476954630257198422504303250546860825281592900507800711324673489613547496130960584556066073240322697 | 2025-04-16T21:21:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.886381 | [
[
6.70786489,
38.82885844,
22.63901356
],
[
-36.94984012,
-26.81587207,
-34.88353672
],
[
-14.92790977,
17.73578929,
-19.00263578
],
[
18.06420405,
-15.67425741,
52.03083652
],
[
-10.2882441,
11.5627446,
0.93154751
],
[
10.01303657,... | [] | null | null | null | null | null | null | 99.113235 | 49.298588 | null | CO_5475783098516356207535460 | 5475783098516356207535460360803944798748268219365412334677856919396592888604516816226037794821557831078176450098923491062141275465555104610718274990389063 | 10750838413878830610608117496326610994097050281280748527179199423425437517594040072271491481743414144448993113668600706566186853984301612057023681615877578 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76823998,
6.74322198,
1.29576702
],
[
3.80429198,
3.03388398,
1.30994299
],
[
0.08241899,
6.52136601,
1.15701801
],
[
0.07425198,
2.83910601,
1.05112001
],
[
5.69782624,
2.74473021,
3.49140979
],
[
5.77485323,
-1.1171108,
... | [
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_4745"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2104186192687879213808845 | 2104186192687879213808845627801864977127573942769989530986263692425403173188763510617502701503406596216866611009483744760739626569031814492937871040606778 | 2025-04-16T20:44:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.125284 | [
[
20.98771863,
-2.88897381,
2.83367483
],
[
17.81175532,
3.94691685,
-10.19491312
],
[
-25.49295679,
25.72242252,
-28.03660586
],
[
-2.98795087,
-31.47213288,
10.10991482
],
[
-12.54234987,
-6.15609227,
-19.95587185
],
[
-21.5232738... | [] | null | null | null | null | null | null | 69.290631 | 37.026888 | null | CO_1305507334999054005229742 | 13055073349990540052297426366493241998520116072047543715778412988672900922771750769811538992678856626773785064912086925041165972886679954233085913300598116 | 4343124017794369219094557147159220323080217832962583456519553545202419961373518833677972511319744274708789237949358641946783936704817888661489886952925621 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76582402,
6.76146198,
1.29138903
],
[
3.75247901,
2.96143501,
1.20506302
],
[
-0.01883299,
6.5719,
1.24710599
],
[
-0.05876101,
2.83167398,
1.07148598
],
[
5.69068324,
2.69683025,
3.59458681
],
[
5.71803023,
-1.18537276,
... | [
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_5947"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2113835099543562433363362 | 2113835099543562433363362305843384752614233361824138108458420043464824723492476160885584615743341852128319518667860445072752589153009418400779685887639880 | 2025-04-16T19:49:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,912.779869 | [
[
4.4703265,
-66.39487005,
10.72945386
],
[
-4.4703265,
66.39487005,
-10.72945386
],
[
-25.37375323,
-38.38333213,
17.06193768
],
[
25.37375323,
38.38333213,
-17.06193768
],
[
4.4703265,
-66.39487005,
-10.72945386
],
[
-4.4703265,
... | [] | null | null | null | null | null | null | 121.283865 | 76.409856 | null | CO_1030193917422071195021137 | 10301939174220711950211375814925878294472359443559129930226930395799987813062022590966592098599421046028666856504347261433525841381535175143876719391624176 | 90638378272925421326772066145904545178434256541256140325727252906165856966441151960668077456820538848648605359036866347442071123429407371771502179034625 | [
[
6.45541025,
0,
0
],
[
3.23320804,
6.06219944,
0
],
[
0,
0,
11.95603788
]
] | [
[
4.25577185,
3.59245378,
4.4356048
],
[
5.43284661,
2.46974582,
7.52043321
],
[
6.88458765,
2.46974798,
1.54236644
],
[
2.80403101,
3.5924519,
10.41367163
],
[
2.63916808,
0.56135426,
1.5424144
],
[
7.04945051,
5.50084557,
... | [
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_3345"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2113490201686035402571391 | 2113490201686035402571391165730949239209460559457202988494286252829044196751293815016319314803008269316653241592401727777385223131771967575522064233082998 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.725482 | [
[
0.48563616,
38.22404674,
-67.96455286
],
[
9.04493328,
-18.27499624,
5.94304018
],
[
-4.64741058,
33.80345722,
-45.60014518
],
[
-43.12944003,
67.83387535,
47.71226738
],
[
30.70038178,
-41.97419887,
19.92289818
],
[
28.37517211,
... | [] | null | null | null | null | null | null | 93.477504 | 48.613614 | null | CO_3965595468739480552214439 | 396559546873948055221443929693305611607849190648770582360169283309139455543341200347491048068155408416467254512553320373030081441953628135674110164260893 | 8891443058631757564949565222524455191945962411858695606632039272957913652598304107604280940686683451438360617822175492951183042445763269409672792543484318 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.37422498,
6.68711099,
2.52449701
],
[
4.39702098,
2.39323602,
2.13200101
],
[
1.49260598,
7.21921999,
2.687752
],
[
1.662009,
2.34252899,
1.95363298
],
[
2.99210899,
4.66488399,
4.41518001
],
[
2.98416201,
0.15319898,
0.... | [
true,
true,
true
] | O14Ti8 | O7Ti4 | A7B4 | [
"O",
"Ti"
] | [
0.6363636363636364,
0.36363636363636365
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_415"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2115435809452400062183280 | 2115435809452400062183280529305438887028511981834175032431694081054332408007590128079376702357602308669308695829633507380186852117325387161739156351157281 | 2025-04-16T15:44:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,070.884631 | [
[
49.12788396,
22.64045495,
-27.71376018
],
[
-59.3562396,
-0.90579384,
-61.3996019
],
[
10.5274066,
-41.30685405,
-14.14944208
],
[
-69.85728408,
-12.07165793,
60.67761553
],
[
-21.14459037,
12.87101661,
-84.53734194
],
[
-4.890232... | [] | null | null | null | null | null | null | 108.694902 | 60.459971 | null | CO_3951682998511831996891942 | 3951682998511831996891942037216076894065070117830115802373496516554746479507742352641316815895224106627620841196371654324129972254557958529677966128405488 | 10229815305998212285103142890132152039881622957685077464377721123031349091352391978074762248949071587899844516141273672629968673221041420558895906288649591 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.72532099,
3.31385198,
3.27652101
],
[
3.55342402,
2.38319801,
6.02926101
],
[
4.328901,
2.30612202,
1.497351
],
[
1.105994,
2.903275,
7.82675098
],
[
1.85951002,
0.56821201,
1.21176298
],
[
3.25890698,
5.41253001,
7.9190... | [
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_2211"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2110369898737123258216623 | 2110369898737123258216623520957371121442330794639019423576556942219489065389156102488396007268198879891488597540818746453214321098310509859280726593842941 | 2025-04-16T17:11:15 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.0687 | [
[
-25.38687837,
-16.1020691,
74.4370262
],
[
11.38296714,
18.93395968,
-59.31541599
],
[
33.78649799,
-17.27967748,
-19.62022294
],
[
-47.09916519,
35.7412309,
10.05139048
],
[
14.77196866,
13.86612557,
1.44765989
],
[
16.74228934,
... | [] | null | null | null | null | null | null | 80.278522 | 36.137594 | null | CO_3586089613232569975893282 | 358608961323256997589328210556918949598341385931440744896740586172019657691787349671290585725194820556072365152266622828437713820625029096029648561642653 | 12169487301951370474053661469536617045002958145645919489834520090669433603934557854765496660527871457462730564080487339524967224481370238786821778688047196 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89211099,
3.251513,
3.39361101
],
[
3.43301201,
2.20456899,
5.84551702
],
[
4.233408,
2.16564599,
1.48527698
],
[
0.86331098,
3.36578999,
7.82004799
],
[
1.88182802,
0.19764802,
1.35559098
],
[
3.301417,
5.14615901,
7.93... | [
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_2684"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2112470237257185478526483 | 2112470237257185478526483110991293663275561110154955323749271530364189750129435006341435404206010845428619995911844466205265071421480394608493074893769402 | 2025-04-16T18:55:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,903.06228 | [
[
-1.90037136,
-58.23080987,
8.25404714
],
[
1.90037136,
58.23080987,
-8.25404714
],
[
-12.08531478,
-40.3373374,
15.29323732
],
[
12.08531478,
40.3373374,
-15.29323732
],
[
-1.90037136,
-58.23080987,
-8.25404714
],
[
1.90037136,
... | [] | null | null | null | null | null | null | 122.536769 | 74.477968 | null | CO_9453457104081267600072917 | 9453457104081267600072917716881414515131903072087013677236570198768485725288237618747633956099365613403062298938351893668366599329437012959342030462002287 | 10411944403323832449268282326473701513632175225861199339840071229289208637560602044485730009438831249633835893191561324351361449222851523367624732371832011 | [
[
6.69548749,
0,
0
],
[
3.35345132,
6.28765314,
0
],
[
0,
0,
12.40068392
]
] | [
[
4.41404436,
3.72605743,
4.60056531
],
[
5.63489463,
2.56159587,
7.80011874
],
[
7.14062604,
2.56159811,
1.59972717
],
[
2.90831316,
3.72605548,
10.80095694
],
[
2.73731896,
0.58223107,
1.59977692
],
[
7.31162016,
5.70542247,
... | [
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_3295"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2112440062405358881856843 | 211244006240535888185684329783224693363797898425392476204831204556652152630755371443236282434214706866411095560467947769657399349961704695896880996739331 | 2025-04-16T18:35:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,939.151965 | [
[
1.98516694,
-55.02529418,
23.48240734
],
[
-1.98516694,
55.02529418,
-23.48240734
],
[
-12.03617238,
-14.246873,
0.34772451
],
[
12.03617238,
14.246873,
-0.34772451
],
[
1.98516694,
-55.02529418,
-23.48240734
],
[
-1.98516694,
... | [] | null | null | null | null | null | null | 71.875063 | 47.397447 | null | CO_4235276109551919477236087 | 4235276109551919477236087808093298681086296489496612311554818346337022399075843557742820094290673047522205280190213458695085179974592182672154610158422393 | 446891039470522045432425779417937019352760640444049110950210585024000751369243894960735903150369139382129417364343927792430882308504854951703091134570765 | [
[
5.9201992,
0,
0
],
[
1.55101675,
6.10700117,
0
],
[
0,
0,
10.68091487
]
] | [
[
3.06491862,
3.61900342,
3.96254344
],
[
4.4062975,
2.48799816,
6.71837203
],
[
5.73767572,
2.48800027,
1.37787165
],
[
1.73354043,
3.61900155,
9.30304394
],
[
2.28941037,
0.56550288,
1.37791448
],
[
5.18180578,
5.54149894,
... | [
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_3368"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2120347581645612176137598 | 2120347581645612176137598123150865807827165563390436013108567239607611250792403945679007091403707332522250229587183367623727199674547094194920751581029823 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,896.514012 | [
[
-9.93807791,
-50.96425985,
11.02231314
],
[
9.93807791,
50.96425985,
-11.02231314
],
[
3.57536986,
-30.10160067,
2.79173174
],
[
-3.57536986,
30.10160067,
-2.79173174
],
[
-9.93807791,
-50.96425985,
-11.02231314
],
[
9.93807791,
... | [] | null | null | null | null | null | null | 100.45755 | 62.898304 | null | CO_3922239922647311608486924 | 3922239922647311608486924854426290988064766266946684952689836973704095819269103510736307728976682482650863813991993745494995476919968725895240729454890833 | 2961674511105906638231801568637132431948589573201107161240703246441277179306057079550067243177869482686480436300739949881540980037921096871437744092268956 | [
[
6.86173516,
0,
0
],
[
2.80886339,
6.74118137,
0
],
[
0,
0,
12.54426752
]
] | [
[
4.15157887,
3.99481796,
4.65383378
],
[
5.51901979,
2.7463636,
7.89043388
],
[
7.06213792,
2.74636589,
1.6182499
],
[
2.6084608,
3.99481594,
10.92601783
],
[
2.7471473,
0.62422725,
1.61830019
],
[
6.9234514,
6.11695451,
10... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3219"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2120916018075346805683226 | 2120916018075346805683226076766030114717656916671985374017953846577382513724265424043529975509956211111005790841595902369490388073599246255043386877177899 | 2025-04-16T18:30:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.463185 | [
[
38.33700257,
-48.26746129,
16.86689382
],
[
-40.09287875,
54.65818265,
3.98552273
],
[
-49.45276559,
-2.93639509,
-10.68585252
],
[
26.34508189,
26.6983967,
100.50226892
],
[
-11.70282528,
96.12132747,
29.38449792
],
[
5.45696999,... | [] | null | null | null | null | null | null | 138.584895 | 66.720786 | null | CO_1089026437158490918101837 | 10890264371584909181018374046717839331988834295772235121260180117173413758488379820810810157989857252225978755594795882817418338832502120918704430692229847 | 2974308169646466578418774756608377812857771136791395909468009810875572224991101705742567439836005762317165233975632125091623837464320526573152414417903754 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.64922097,
6.69108903,
1.16788202
],
[
3.90195698,
2.88911501,
1.12964002
],
[
-0.07298503,
6.48164998,
1.26376502
],
[
-0.00090701,
2.702302,
1.16418302
],
[
5.81594125,
2.69881022,
3.59706082
],
[
5.67045021,
-0.95187377,
... | [
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_4747"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2118212025057048366582813 | 2118212025057048366582813677278806670370644436316346991726787063069559353975749440378706664380604462345706284994721440607992617429734556696547340774101411 | 2025-04-16T16:09:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.553318 | [
[
-51.48699085,
-5.47833692,
-26.52161331
],
[
-11.77680433,
7.71033426,
-12.44565367
],
[
36.65226511,
-1.68052568,
65.35164728
],
[
7.03578985,
8.15204063,
-21.7409717
],
[
33.03937401,
-105.79812737,
-16.2638661
],
[
29.48672131,... | [] | null | null | null | null | null | null | 135.697892 | 51.254632 | null | CO_8660135026770980530666795 | 8660135026770980530666795982543346970869006870803321912331397424898721218949822717864287040408641233606182312316348953699582469379472484357908125258183558 | 7562207999121068581678859386666739079741280342707350723286289925069242777759390717887542305360123052626946326037382519635784806604567191006475589156256734 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.94385798,
6.60753898,
1.24093298
],
[
3.72242497,
2.75430398,
1.210539
],
[
0.12000602,
6.83558299,
1.117966
],
[
-0.09996799,
2.90851703,
1.25916901
],
[
5.62009523,
3.06605722,
3.70813179
],
[
5.73555224,
-0.99626978,
... | [
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_4790"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2117837531075789834904786 | 2117837531075789834904786257584123124967269340964226567843502246970787184557250300545765521426071513452212850523111383196880339922338574640727456750857250 | 2025-04-16T17:50:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,978.150039 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-19.18681414,
6.57532639
],
[
0,
19.18681414,
-6.57532639
],
[
0,
19.18720598,
6.58252571
],
[
0,
-19.18720598,
-6.58252571
]
] | [] | null | null | null | null | null | null | 20.284933 | 13.522387 | null | CO_1320095478706000114740181 | 13200954787060001147401816461700671235430722982886155315883262624811886484920357124451693492528239613037118671747778935298387638307160776001359223964921737 | 12987940196193463553962625415055469631854656086992142375526951803328299584326743031964417889569853576983314280888437335203312697230922289427687736967709041 | [
[
4.24995941,
0,
0
],
[
0,
2.2196832,
0
],
[
0,
-0.00011708,
5.91915435
]
] | [
[
2.1249795,
1.10978301,
2.95957718
],
[
0,
0,
0
],
[
2.1249795,
0.43256074,
1.15355602
],
[
2.1249795,
1.78700533,
4.76559839
],
[
0,
0.67717629,
4.1131344
],
[
0,
1.54238979,
1.80601996
]
] | [
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_1615"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2123557334598757961425944 | 2123557334598757961425944440471145978619357519210759619192313663351078131534648134020857439192971571278690118551486177284886791188295712476460334741790444 | 2025-04-16T16:10:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.005938 | [
[
43.64635705,
23.33737338,
-16.7155283
],
[
41.74390782,
-22.74698807,
-28.26423836
],
[
-41.16119722,
-40.80966665,
1.54648293
],
[
-35.1355166,
38.76064439,
92.55289107
],
[
110.40512033,
0.86410981,
18.5860602
],
[
49.0989822,
... | [] | null | null | null | null | null | null | 111.961953 | 57.741027 | null | CO_2165904876220836197930143 | 2165904876220836197930143331488612003560109253608616268761946664692946226193411123229536984663454823131528939367802885622591779130229479602568607537634091 | 7083645325695984690495718752042651844400858059602857514000838012316703988088358900787162465775855145523045094881078102970728421120256179345855376487928054 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.87470599,
6.63694102,
1.10415098
],
[
3.68615199,
2.76703,
1.22765301
],
[
0.13426502,
6.77484699,
1.25393402
],
[
-0.09657099,
2.75222601,
1.242202
],
[
5.58808821,
2.87856321,
3.76335879
],
[
5.6764652,
-0.86189575,
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_4802"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2119666178594452890326112 | 2119666178594452890326112588729170095074273092633375202642896755708666305719792215530818982916429247815928861242969285074947328560102341756150296966625440 | 2025-04-16T18:36:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.789201 | [
[
-6.70928533,
-8.85575946,
-6.29740426
],
[
11.60487653,
-19.98231098,
17.22713502
],
[
1.9145738,
0.61112256,
-22.72106651
],
[
0.56729046,
-5.42288392,
-26.63903969
],
[
35.8405579,
-75.65626283,
-25.99527925
],
[
5.24048954,
... | [] | null | null | null | null | null | null | 100.472891 | 35.54397 | null | CO_6434559543131641233198585 | 6434559543131641233198585581035886834730052387315422318804028397517270304939424891394073870575392376038625289660797159792849291303593176561485247012643579 | 3002250961666465450781790426457521119757492251152275519540895581457695617409195850497834804857323699908158141670570512274425838380709256457392119391794475 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81308002,
6.72412101,
1.14724898
],
[
3.783,
2.87780998,
1.166789
],
[
-0.06642699,
6.71234698,
1.28757302
],
[
-0.048842,
2.90643699,
1.32742198
],
[
5.63325624,
2.95644223,
3.73285082
],
[
5.62972425,
-0.97436576,
3.64... | [
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_5282"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2124737017679425972320368 | 2124737017679425972320368632710928206060659314966389628535629716240504791626747113124646695964496013441041583118597672179879797084830590337495415651836634 | 2025-04-16T20:19:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,938.059206 | [
[
-0.77941927,
-0.54523808,
1470.304942
],
[
0.77941927,
0.54523808,
-1470.304942
],
[
0.75836038,
0.53181198,
-1357.19834982
],
[
-0.75836038,
-0.53181198,
1357.19834982
],
[
-0.03875963,
-0.00263052,
-31.02422094
],
[
0.03875963,
... | [] | null | null | null | null | null | null | 1,470.30525 | 952.84272 | null | CO_1058831726463666894552359 | 10588317264636668945523595795833535440082101123415575539734862702152380542292579159744455722803812762611391172433952260737423530957393628368106020480663559 | 9178481799149774792750039588203495116024997502034842674688926164209538020602536753306909718220447917334412165763954872698196410249597934630113979754208644 | [
[
6.0384488,
0,
0
],
[
-0.00000783,
2.29044578,
0
],
[
-3.01926061,
-1.14533161,
6.664277
]
] | [
[
-0.00025801,
1.71789916,
1.66606896
],
[
3.01943844,
-0.57278528,
4.99820752
],
[
0.00006411,
0.57259322,
1.08555618
],
[
3.01911614,
0.57252061,
5.57872036
],
[
-0.00002618,
-0.5726563,
4.41769468
],
[
3.01920631,
1.71777007,... | [
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_7093"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2122576723159742398278473 | 2122576723159742398278473335006966835017350299057615001692510279784153358946547900597914068468557754059390957646318414658560178415924634308834986554875284 | 2025-04-16T18:16:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.632409 | [
[
2.08754406,
-10.71760902,
-27.4710153
],
[
25.4221329,
3.86473819,
7.53371876
],
[
3.48651652,
26.85975995,
-8.30043276
],
[
-27.83932332,
-6.90707836,
25.77486702
],
[
7.79664088,
11.87462028,
7.8818283
],
[
-46.33927962,
-26... | [] | null | null | null | null | null | null | 55.32687 | 31.433987 | null | CO_3997246209857013605810787 | 3997246209857013605810787001048501277721381923335965459070657809078202732460405050006143646220276186836617012071077922748098360245524167265051690301820388 | 8386800008328613815552079296232091594004697442871992931487190536660280596667598083854004909961080648285497312632977542783785250981060197387639539677227697 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.54287101,
7.03615699,
2.34180798
],
[
4.42429398,
2.28909198,
2.352468
],
[
1.48683699,
6.98705998,
2.32030201
],
[
1.45685497,
2.30499201,
2.20020402
],
[
2.92215101,
4.45486302,
0.012565
],
[
2.98961302,
0.08700902,
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_927"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2125448610198197392716768 | 2125448610198197392716768009671801906326981424454131762667671646823131735137280238751233627097744892413428971309599944342823592105792289935797434920462851 | 2025-04-16T16:25:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.397117 | [
[
0.01490232,
-0.01490232,
0
],
[
-0.01490232,
0.01490232,
0
],
[
-0.00282645,
-0.0039949,
-60.08259857
],
[
0.00282645,
0.0039949,
60.08259857
],
[
-0.0039949,
-0.00282645,
-60.08259857
],
[
0.0039949,
0.00282645,
60.082598... | [] | null | null | null | null | null | null | 60.082599 | 40.062091 | null | CO_8652351582765280645608313 | 8652351582765280645608313829904851320542111578570879546550573938296424168158960180763844213273847752950507402409871664937845336925745301861945288366366398 | 2997504360287517824818378491229997477103426948723940564821402799487836118257114760964026487702730405968183588848671180323920446917141164011338754121748701 | [
[
3.82026042,
0,
0
],
[
1.63627331,
3.45210071,
0
],
[
-2.72830303,
-1.72607324,
5.01023284
]
] | [
[
1.22710848,
2.5892084,
1.25255816
],
[
1.50112248,
-0.86318072,
3.75767437
],
[
0.40910801,
0.86302065,
0.81612593
],
[
2.31912281,
0.86300691,
4.19410665
],
[
-0.40907359,
-0.86299891,
3.32124219
],
[
3.13730435,
2.58902643,
... | [
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_6581"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2128484484333536297734925 | 2128484484333536297734925592974368793105737700014535194418611736608112435164368311784037791398163104938205867076924164152137027004676259953813979006893201 | 2025-04-16T15:45:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,953.162075 | [
[
17.14685217,
-54.80354533,
25.80323707
],
[
-17.14685217,
54.80354533,
-25.80323707
],
[
-36.46335714,
-14.0775828,
11.8718635
],
[
36.46335714,
14.0775828,
-11.8718635
],
[
17.14685217,
-54.80354533,
-25.80323707
],
[
-17.1468521... | [] | null | null | null | null | null | null | 62.95435 | 41.188092 | null | CO_5061895892279641815340010 | 506189589227964181534001057371822604600610175464164437988803201573115861368287526867013974725228819260358702678429241331513949005854169362129130780167114 | 4196385866693461988496041492686069727269099048385805522709431719302336176188791894659206388444774137458232699055531263648157076664079937229983793236508724 | [
[
5.50291644,
0,
0
],
[
1.44169398,
5.67655175,
0
],
[
0,
0,
9.92807505
]
] | [
[
2.84888912,
3.36391948,
3.68324522
],
[
4.09572147,
2.31263265,
6.24483039
],
[
5.33325805,
2.31263461,
1.28075295
],
[
1.61135256,
3.36391774,
8.64732278
],
[
2.12804224,
0.52564364,
1.28079275
],
[
4.81656837,
5.1509087,
... | [
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_3359"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2139151827708347579617806 | 2139151827708347579617806727851509810848719680962088627581904996908154540976689247816256964347261555975622377270645576987100534507784597853829257391367032 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.581258 | [
[
26.8696668,
-30.28100071,
-14.13335063
],
[
-22.00000369,
25.6361578,
0.96857214
],
[
-8.49255902,
-17.01873525,
55.58212512
],
[
10.79666054,
0.52625705,
12.40141584
],
[
16.96603197,
-28.2348117,
14.12946757
],
[
19.86718641,
... | [] | null | null | null | null | null | null | 60.32559 | 33.193704 | null | CO_9729224417982508378500352 | 9729224417982508378500352826366876826547368214022601988363457661926311194814831066822674985709558813788173322878958826810795171090438213997265494308843141 | 2404688750614873576247303115941222619356321419188434717185053950498594454197512865566703216013526039593789022904911924257602724766267834046004189128276903 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84684402,
6.60984301,
1.21780201
],
[
3.78738,
2.78622601,
1.21270899
],
[
0.17268699,
6.79898202,
1.011046
],
[
0.00442599,
2.925136,
1.08541599
],
[
5.61802721,
2.96337625,
3.55170779
],
[
6.01249625,
-0.99686977,
3.61... | [
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_5763"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2133226265509113162530391 | 2133226265509113162530391841964740720111996815676436923272486324334690540200271614668640655493763319016799102332360278697673780626721010978937233403707242 | 2025-04-16T20:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.275661 | [
[
29.33856701,
-1.43757099,
-16.86225536
],
[
4.48078601,
8.90549643,
15.25496015
],
[
-33.24107107,
4.08144232,
-38.78115769
],
[
-6.51428336,
-9.44647375,
-12.95861768
],
[
-39.69066671,
7.43318166,
-7.83419722
],
[
-44.6647848,
... | [] | null | null | null | null | null | null | 66.294144 | 33.771777 | null | CO_5864696515820592648618590 | 586469651582059264861859001379134374204663992903813391281477383946082779337785751295532821938758247326960412972612253648120797031456224169777729730742957 | 2889979633412115608423162722911062580956125306227929363882420143886378172050844683116720389295323846158814645291367402423940200540658212505885650990734721 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82223198,
6.519555,
1.25213699
],
[
3.84667098,
2.695626,
1.22664699
],
[
0.06222198,
6.72103702,
1.20650497
],
[
-0.01352101,
2.914119,
1.25964501
],
[
5.69033325,
2.88644822,
3.6556618
],
[
5.73943423,
-0.80909979,
3.6... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4990"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2137653100398588942213154 | 2137653100398588942213154525217443660874047942963684462159943602724835409355891460749708998432275978887015620123929263113574864129194688239364129390299357 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.914998 | [
[
0.51153678,
-27.58810589,
7.78481019
],
[
1.8809144,
-27.85136381,
-8.20910264
],
[
-20.77468749,
-47.40830504,
43.55445304
],
[
-2.15074904,
-12.4384334,
-3.75881352
],
[
-6.04802688,
26.63125968,
26.72953714
],
[
-24.8892643,
... | [] | null | null | null | null | null | null | 92.636689 | 45.644398 | null | CO_7392538994482686200835693 | 739253899448268620083569309687759064434238331446089544439946078735399967752702131090950484035745981831123024633193092844900941589685994148733862488348776 | 10704316854712869011604984805339438329196655482506370486021629223019194406516241990777961942863347196635014498624484375178408136398201735461239817378431224 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47815798,
6.72040502,
2.44567098
],
[
4.31898099,
2.52628399,
2.21733502
],
[
1.64839301,
7.33133402,
2.37893199
],
[
1.48388799,
2.39961499,
2.17357698
],
[
2.98419202,
4.60015202,
4.60304498
],
[
3.01191699,
0.08448003,
... | [
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_421"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8712518051109759494535175 | 8712518051109759494535175279239383003900150924801430765186841720084903962491899511151837651910859338848630070481732018965209535741506459254959910864735447 | 2025-04-16T15:18:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.735801 | [
[
-8.19368956,
30.02269609,
8.67436564
],
[
16.35423076,
-14.55733505,
10.4580592
],
[
8.94177247,
-19.85782515,
-19.26233961
],
[
-10.21667162,
-10.19747372,
26.62168182
],
[
-13.28792797,
31.14206012,
-18.53454633
],
[
-21.1506982... | [] | null | null | null | null | null | null | 49.627085 | 30.110706 | null | CO_7264017439271354649179343 | 7264017439271354649179343002488342923411694781890602872600150607369441842650643350609099379151196637148683626455287731323098982560311734405322680837041360 | 4894418658463549406023994700564094235642365254257260778511330874238053335801225643133862067961723720352339327033311009720000542284634751018747241602864313 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.812911,
6.49907002,
1.22965098
],
[
3.74089601,
2.83667899,
1.22431602
],
[
0.03750703,
6.751061,
1.287482
],
[
-0.05030301,
2.95623802,
1.05089299
],
[
5.66006023,
2.90673322,
3.66512582
],
[
5.75941025,
-0.95347279,
3.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6018"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8708231935226400729081102 | 8708231935226400729081102534231695797262811126652113378281750662587770511316107490728858908927272601555133912553567547076128868152918435766452657056897270 | 2025-04-16T20:41:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,904.149402 | [
[
-1.2931667,
-59.06986589,
8.60792142
],
[
1.2931667,
59.06986589,
-8.60792142
],
[
-13.4808518,
-40.12180146,
15.72936754
],
[
13.4808518,
40.12180146,
-15.72936754
],
[
-1.2931667,
-59.06986589,
-8.60792142
],
[
1.2931667,
59... | [] | null | null | null | null | null | null | 122.625403 | 74.736915 | null | CO_1109853007833348293267175 | 11098530078333482932671751699733563662548614768384822389918551922043268014767893383386447521545572386269043395037571543310573053349541821634390622304420654 | 11621098890106199272954335489776917470905281566076518451855753908055466448961914666358138248130980593709481920872080979697868115909093016033301612069644942 | [
[
6.66881224,
0,
0
],
[
3.34009096,
6.26260273,
0
],
[
0,
0,
12.3512788
]
] | [
[
4.39645852,
3.71121258,
4.58223636
],
[
5.61244485,
2.55139031,
7.76904257
],
[
7.11217733,
2.55139254,
1.59335376
],
[
2.89672625,
3.71121064,
10.75792524
],
[
2.7264133,
0.57991143,
1.5934033
],
[
7.2824902,
5.6826917,
1... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_3336"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8718585455687483681925365 | 8718585455687483681925365477811047183058008251118516531351432415480224727254108508133610572120300804235836060255222787773742113201334737869943225822139082 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.934522 | [
[
-16.91494477,
-18.36969159,
6.7621146
],
[
0.28315542,
30.68904061,
-11.66254045
],
[
22.34865882,
14.72483419,
-42.96565606
],
[
-6.52388245,
-13.96534073,
5.81027773
],
[
17.7391333,
24.60335944,
17.52140058
],
[
-42.35989959,
... | [] | null | null | null | null | null | null | 62.209521 | 31.53014 | null | CO_1208682141658310390364273 | 12086821416583103903642738438699976252167093265868036235423852372134677373905557359677484435263973127124004548736165689220773901290234463395769673198460262 | 10881268852606762126429815605385592622809499080699412971258538704102078219773027641682224594766623961338600595763042861698181918247689111415272826364589965 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78181602,
6.539625,
1.224342
],
[
3.767943,
2.76261598,
1.22027999
],
[
-0.034515,
6.626154,
1.23252102
],
[
-0.05274199,
2.93427002,
1.15698102
],
[
5.67963625,
2.93658824,
3.5365268
],
[
6.07690924,
-0.82292476,
3.6855... | [
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_5782"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8721300919929187797291779 | 8721300919929187797291779165009514959382755113014204923971298160774102757160512071816333261856548875363328245032599835923266237251796541590742855620129871 | 2025-04-16T18:02:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.853291 | [
[
14.05927335,
-64.29485854,
26.40909831
],
[
-14.05927335,
64.29485854,
-26.40909831
],
[
-35.95144974,
-17.37244871,
10.433425
],
[
35.95144974,
17.37244871,
-10.433425
],
[
14.05927335,
-64.29485854,
-26.40909831
],
[
-14.0592733... | [] | null | null | null | null | null | null | 70.914967 | 50.94373 | null | CO_4671495311084097440188779 | 4671495311084097440188779330049859896080812732666865371017998623271925382027203872161683044988760586742203971138766861574730008959094271767151474847072689 | 13106070800722577615041903513347144799136349988167199508891138863874417029994479462566424525660572258235425669448379239957371116995582414980118672482881289 | [
[
5.67852096,
0,
0
],
[
1.77323035,
5.77767441,
0
],
[
0,
0,
10.28220271
]
] | [
[
3.10900536,
3.42384453,
3.81462387
],
[
4.34274585,
2.35383001,
6.4675789
],
[
5.61977377,
2.35383199,
1.32643643
],
[
1.83197753,
3.42384276,
8.95576645
],
[
2.22239032,
0.53500742,
1.32647766
],
[
5.22936092,
5.24266728,
... | [
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_3578"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8721261120742607431057526 | 8721261120742607431057526033140916069029798780532103545889060984003921475933950053755272511827978817117902840605962453362782628316818552130359572717692286 | 2025-04-16T18:59:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,925.975486 | [
[
8.52151683,
0.96361151,
52.89699616
],
[
-8.52151683,
-0.96361151,
-52.89699616
],
[
8.49559526,
-0.95464236,
-52.91162555
],
[
-8.49559526,
0.95464236,
52.91162555
],
[
8.52151683,
0.96361151,
-52.89699616
],
[
-8.52151683,
-... | [] | null | null | null | null | null | null | 56.420141 | 54.884181 | null | CO_1354152405363261471679213 | 1354152405363261471679213107637487541346116592162317134340716193159347772933555948532456209116822257170370577922916097414478169694939362294158332146295689 | 12303907026966668039560260701059708251049732662893779610584447208106011280412634630963346022316297280813726379556522022039666309534257699733405855492739909 | [
[
7.50225314,
0,
0
],
[
0.0000264,
4.29943563,
0
],
[
0,
0,
11.35028195
]
] | [
[
2.71922167,
2.54784171,
4.2108738
],
[
4.78305805,
1.75159428,
7.13940862
],
[
6.47021966,
1.7515958,
1.46422209
],
[
1.03206005,
2.54784031,
9.88606044
],
[
2.71920858,
0.39812395,
1.46426758
],
[
4.78307113,
3.90131215,
... | [
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_4359"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8725391257664231554567695 | 8725391257664231554567695150199312513596109169784175418945529845340788066266952618990156643547281747440206129595730305612361292002067815013455043181198547 | 2025-04-16T18:21:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,906.57477 | [
[
2.98854571,
-4.94122144,
72.43319334
],
[
-2.98854571,
4.94122144,
-72.43319334
],
[
2.96788546,
4.9461818,
-72.43557189
],
[
-2.96788546,
-4.9461818,
72.43557189
],
[
2.98854571,
-4.94122144,
-72.43319334
],
[
-2.98854571,
4.... | [] | null | null | null | null | null | null | 77.991261 | 67.221591 | null | CO_1030462457879765039370708 | 10304624578797650393707087800304044094617784865251606991114943910194552685783981513866042163320470783728295300078023914907299120183360035393577218485044576 | 13198777421341344412856981065043482351378996105171930554909813607277639259271814401354399417443096245628190992177860634085264973259435728832595782797292095 | [
[
8.29673151,
0,
0
],
[
0.00002717,
3.78438473,
0
],
[
0,
0,
12.62697689
]
] | [
[
3.00718209,
2.2426229,
4.68451837
],
[
5.28957623,
1.54176189,
7.9424587
],
[
7.15540584,
1.54176318,
1.62891966
],
[
1.14135248,
2.24262173,
10.99805753
],
[
3.00716869,
0.3504306,
1.62897032
],
[
5.28958963,
3.43395425,
... | [
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_4259"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8724665097449285701409945 | 8724665097449285701409945473339653308433475469078120720083116378796382601046439852394782637538536271363562556165046113068029659446072070514923233212718494 | 2025-04-16T17:08:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.392633 | [
[
5.84048074,
-12.12015651,
9.26766147
],
[
-5.84048074,
12.12015651,
-9.26766147
],
[
-6.5634957,
-1.71411514,
0.84734651
],
[
6.5634957,
1.71411514,
-0.84734651
],
[
5.83528255,
-12.09544531,
-9.19116346
],
[
-5.83528255,
12.0... | [] | null | null | null | null | null | null | 16.472714 | 9.623895 | null | CO_1256728995539240823784803 | 1256728995539240823784803036479422526670746712734570203661180681676864332407716127091080712163158406084046951483189279624634154686675587316406528097233677 | 391231676485427881471883396733524138023274077145547139444305957032298591440067986571653342807482900764726052216294736257799782291064567256830408522676733 | [
[
5.28091795,
0,
0
],
[
0.2808781,
5.61347096,
0
],
[
0,
0,
9.45463738
]
] | [
[
2.08052679,
3.32653755,
3.50760303
],
[
3.48126904,
2.2869332,
5.94703446
],
[
4.66888058,
2.28693511,
1.21967793
],
[
0.8929153,
3.32653585,
8.23495967
],
[
1.94008785,
0.51980229,
1.21971582
],
[
3.62170798,
5.09366862,
... | [
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_3699"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8727787673918902413935839 | 8727787673918902413935839546525890693346099785447139273241181374628734266501143187603472791605971561155928115327020774601345311374086967747011331997795774 | 2025-04-16T16:50:04 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.089329 | [
[
1.21558459,
-26.3604038,
17.65379921
],
[
-1.21558459,
26.3604038,
-17.65379921
],
[
0.04876444,
11.4790617,
-12.32599541
],
[
-0.04876444,
-11.4790617,
12.32599541
],
[
1.21558459,
-26.3604038,
-17.65379921
],
[
-1.21558459,
... | [] | null | null | null | null | null | null | 48.93845 | 28.448371 | null | CO_1045725401116008627622973 | 10457254011160086276229737284998633252455655565732936598115622745186410430926308297615103976037460763547134212972894995239045746150037368807350225336210998 | 5659278136611879158181386172077798869752839594479252237840256776382939192274236661012731335030379293143424846441431271447075795208559202044599997958824077 | [
[
5.798655,
0,
0
],
[
0.30841517,
6.16381125,
0
],
[
0,
0,
10.38156262
]
] | [
[
2.2845,
3.65266869,
3.85148568
],
[
3.82256992,
2.51114233,
6.53007705
],
[
5.12661397,
2.51114444,
1.3392542
],
[
0.98045602,
3.65266682,
9.04230866
],
[
2.13029254,
0.5707633,
1.3392958
],
[
3.97677739,
5.5930479,
9.0422... | [
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_3755"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8730336227896125292819183 | 8730336227896125292819183395430896265717171140265778823992732282847105514662854975088716378869009395803744209932510935054537653363175835052422247828552345 | 2025-04-16T18:44:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.726943 | [
[
-12.23940878,
-23.63312931,
26.60933329
],
[
-9.16553605,
13.06332465,
-22.79881678
],
[
41.0455061,
17.06461719,
16.74967043
],
[
-14.10796078,
4.755301,
21.83442159
],
[
8.65681892,
0.4443301,
-7.63133171
],
[
15.99391963,
9... | [] | null | null | null | null | null | null | 105.081084 | 40.104966 | null | CO_9407708134959920537221292 | 9407708134959920537221292181859377256386763839466106079342097502480117230270391061607439773396680335973003985690060844072465071906698319652476864164190507 | 6617414936028716356793521179565003749380281682540716068685973117979741710740575032800016864081675290887655431599362255858626841604034166859510848175927116 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.41752998,
7.157767,
6.93040499
],
[
4.47074601,
6.90218201,
2.34199801
],
[
4.36972898,
2.06215897,
6.99047201
],
[
4.64782702,
2.53108199,
2.220329
],
[
1.47342801,
6.95181699,
7.15645898
],
[
1.48858201,
6.88681698,
2.... | [
true,
true,
true
] | O30Ti16 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_7298"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8722756421221986755887928 | 8722756421221986755887928799533044944665865301655074620785892066095454449104209289519001258209450874834583836354345234002586942732827444024816870609020451 | 2025-04-16T21:27:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.442583 | [
[
-12.27909903,
-13.6510865,
16.23976389
],
[
-17.17676837,
-8.93663006,
-29.7570735
],
[
16.48711212,
-32.57266282,
3.16164876
],
[
0.47679981,
42.07511393,
5.51007927
],
[
-44.37245724,
-20.76471071,
-35.55759132
],
[
-30.46890812... | [] | null | null | null | null | null | null | 77.996799 | 46.269543 | null | CO_1626786578281419552467037 | 1626786578281419552467037700021217262517671889506286692569461611366275503261998021779358220413366363162592772129249664221197776986774379586227588958096012 | 7173733385521244180861175801861563560995704117081141609831477289059297651136478505973184915433579013107880524599424228202915729717609561788173490018141997 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.66314599,
3.35854402,
3.24685301
],
[
3.89944101,
2.27275898,
5.93327699
],
[
4.35748398,
2.137538,
1.25792798
],
[
0.92317898,
3.11810302,
8.12844302
],
[
1.81864002,
0.58377501,
1.34838798
],
[
3.25458302,
5.280496,
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_2453"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8731989957107974593795080 | 8731989957107974593795080986297053402312153073164824761963296497728901587142865199158903759177718669072706358328049136109572300744718320850405968449090414 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.1865 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-41.85167906,
-44.09493375
],
[
0,
41.85167906,
44.09493375
],
[
0,
41.84361932,
-44.08350171
],
[
0,
-41.84361932,
44.08350171
]
] | [] | null | null | null | null | null | null | 60.79413 | 40.524806 | null | CO_9311159743130270552391716 | 9311159743130270552391716976291784272017848225036462741251186795838015674957497790781269830740221237311807736073603597058746455288456550460326126169329605 | 600660891994002548349599363079169922980606523247613555081756534530182229380141761848458933539035580234875759429077279251419294990646752678884562114526043 | [
[
3.31096314,
0,
0
],
[
0,
3.4585219,
0
],
[
0,
-0.00006045,
4.50328332
]
] | [
[
1.65548142,
1.72923068,
2.25164161
],
[
0,
0,
0
],
[
1.65548142,
0.67400319,
0.87762357
],
[
1.65548142,
2.78445816,
3.6256596
],
[
0,
1.0552033,
3.12926617
],
[
0,
2.40325805,
1.37401705
]
] | [
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_1502"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8734872009445035409929507 | 8734872009445035409929507716299707400781609801802056265715344306632432204499169927746735075017660503671136140968359649271591776077845402964599453913940843 | 2025-04-16T18:32:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,077.208752 | [
[
-14.57917763,
8.69569746,
-12.11748381
],
[
0.5095147,
-4.17438172,
-10.54724125
],
[
11.50010671,
9.40562919,
-18.69064826
],
[
2.5984441,
-14.51604993,
8.50499136
],
[
6.59524513,
2.32634983,
-12.4903881
],
[
-3.50460883,
-8... | [] | null | null | null | null | null | null | 46.83868 | 21.27387 | null | CO_5554360507604445581492568 | 555436050760444558149256886246740229878806858128209209505321372600517277594782930933890402511057169177336355421858213223001828112313754055995288678913393 | 3431221389907456761248830202759708832510252928144738956631588653483952792206583628965944404500581591726036317028495467968381046632719481595791413314752928 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80732099,
6.60869697,
1.1846
],
[
3.788616,
2.84907698,
1.218482
],
[
-0.005879,
6.670498,
1.20676401
],
[
-0.02080402,
2.884422,
1.20712797
],
[
5.70231424,
2.86168325,
3.65372782
],
[
5.7262992,
-0.94508877,
3.64134179... | [
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_5576"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8734597579344498740029778 | 8734597579344498740029778377575441233567657114202471172821851644389900686374852157981889326757285495353436298702245697764408922045618208948606127718067568 | 2025-04-16T19:03:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.782487 | [
[
44.59588503,
-88.86717523,
29.68382181
],
[
-44.59588503,
88.86717523,
-29.68382181
],
[
-99.22344453,
-6.53985499,
28.0554258
],
[
99.22344453,
6.53985499,
-28.0554258
],
[
44.59588503,
-88.86717523,
-29.68382181
],
[
-44.5958850... | [] | null | null | null | null | null | null | 103.765587 | 63.767737 | null | CO_8907957169965539383114258 | 8907957169965539383114258535313939610871382645175279963316530312953781448524577866950897518092334302326931303089923421537204733265268206906058116235860800 | 11658213128972234827346401497559797971080704870349515256793213007805750274646287625155774709355682653288168302452614106699586448756672210964779924185305282 | [
[
5.46299684,
0,
0
],
[
2.23628739,
5.36701748,
0
],
[
0,
0,
9.98716684
]
] | [
[
3.30529548,
3.18048969,
3.70516766
],
[
4.39398884,
2.18652794,
6.28199928
],
[
5.62254827,
2.18652977,
1.28837588
],
[
2.0767361,
3.18048808,
8.69879112
],
[
2.18715189,
0.49698093,
1.28841592
],
[
5.51213246,
4.87003686,
... | [
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_3230"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8740183684830023980640848 | 8740183684830023980640848556252198547909061082589416659764605714682968250095658667313464000643059571763153917209002021811226444292917589307827626048697989 | 2025-04-16T16:55:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.594985 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-68.85508084,
33.18690544,
34.48200333
],
[
68.85508084,
-33.18690544,
-34.48200333
],
[
68.84679715,
-33.1858842,
34.46908119
],
[
-68.84679715,
33.1858842,
-34.46908119
]
] | [] | null | null | null | null | null | null | 83.853452 | 55.898128 | null | CO_1270456261087054048609678 | 12704562610870540486096786100844193140289482179891481844158390001282708192965228016490858567937290790896829259488718380481415876072728228648642087323052401 | 1708705772251429064451690611030449150068484711692861630813937180099195558508875324530337434750811547038853393808555948907338981599047982876861576826897254 | [
[
2.95500356,
0,
0
],
[
1.35844881,
4.42628036,
0
],
[
-0.00000905,
-0.00006068,
4.68421706
]
] | [
[
2.15672172,
2.21310988,
2.34210853
],
[
0,
0,
0
],
[
1.74224169,
0.86260511,
0.9128849
],
[
2.5712018,
3.56361465,
3.77133211
],
[
0.41447632,
1.35048021,
3.25499446
],
[
0.94396364,
3.07573934,
1.42922259
]
] | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_1354"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8739612123836252334350640 | 8739612123836252334350640570910979099110270720452788523477082563323018636408240523557232988111274002129440259218084636185168220330694810614797003098765972 | 2025-04-16T16:02:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.834881 | [
[
-2.83135206,
70.29678661,
4.45598392
],
[
86.15754514,
-69.61117424,
13.67891776
],
[
17.18666815,
63.60794465,
-0.84950845
],
[
-47.44295765,
-39.9248966,
-30.60367142
],
[
-23.08074797,
43.78299521,
-16.11097539
],
[
-32.2378672... | [] | null | null | null | null | null | null | 111.606232 | 53.243338 | null | CO_8488678966569557786580983 | 8488678966569557786580983877775567031941463585063967425829545296994518841600841878111103563874747361880611593950587201442053576682158709206389214141659542 | 6705691795842477435645976606280856473064737794957614634101322379548612225687533548805610244657023770306646303472246102979577677170186582001240763624481579 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70597,
6.575317,
1.35782898
],
[
3.54151398,
3.06750299,
1.16613499
],
[
0.000808,
6.56190702,
1.18040399
],
[
0.12578898,
3.08631799,
1.14040401
],
[
5.63420024,
2.81354024,
3.4690068
],
[
6.01005621,
-0.98187579,
3.718... | [
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_5142"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8743564024222455513217332 | 8743564024222455513217332081755494887857867578466858238659126687170747194853441584286991150427705683149165485510683531861874727724160995630880919295815406 | 2025-04-16T17:19:38 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.08638 | [
[
-7.97776885,
16.66848499,
0.55356367
],
[
33.0143692,
-28.34387058,
-29.96391296
],
[
6.82793595,
-12.09084876,
11.78883122
],
[
-20.49856322,
20.9475598,
18.60728019
],
[
29.98022129,
-20.4144882,
-16.02829278
],
[
1.58303871,
... | [] | null | null | null | null | null | null | 70.532585 | 31.865773 | null | CO_5147019864983070222953766 | 5147019864983070222953766944458013639765803290757737829413809485728427436908739725391090120911676095310037390164041938724525870290717098219797569388236185 | 9393333797493492866806115669535283313545504165354759627111679184146575755423392768777491161101865496777530338800889551932283465128674286881428021495975902 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84105201,
6.73898698,
1.10351602
],
[
3.77349402,
2.93028298,
1.243603
],
[
-0.089935,
6.63307998,
1.21108098
],
[
-0.00648401,
2.72919198,
1.25551398
],
[
5.6121372,
2.79348622,
3.72318879
],
[
5.6659132,
-0.97657979,
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_5307"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8749835717341336617898430 | 8749835717341336617898430624215825663670074233965998675319093320575338955446907928971074853798754891771163340889652431994408249257491775415312250223701205 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.105004 | [
[
53.03616717,
-10.93221434,
-18.26154946
],
[
34.18734593,
2.65980196,
48.61277215
],
[
-60.74335307,
-69.0863515,
-21.22613963
],
[
-47.29570596,
42.95065579,
49.19295699
],
[
57.90183537,
4.01070959,
43.1500162
],
[
23.38000899,
... | [] | null | null | null | null | null | null | 125.761967 | 57.451425 | null | CO_7861660446882181327317518 | 7861660446882181327317518670339880186475108426934951552066978117667782837965513910962877966955465821733792455923666852494785914798370320433516748678649082 | 5097935185546659015188895354577222344473197018249218974787549634212758021563822200144913818532802459380124121404267244409761079217800122193148439294621166 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.744417,
6.68219102,
1.32746098
],
[
3.73717399,
2.77456501,
1.30075102
],
[
0.22084398,
6.774538,
1.12980798
],
[
0.214784,
2.76348901,
0.88223198
],
[
5.76635422,
2.97785824,
3.3347068
],
[
5.8935272,
-0.99784377,
3.440... | [
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_5928"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8747263711375865691645319 | 8747263711375865691645319979287545481663639502329584258068964910066858600261563735949975834950308970621338105778763100589435809394387333288259955322537982 | 2025-04-16T16:26:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.804497 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-133.13098611,
62.9931423,
75.91648423
],
[
133.13098611,
-62.9931423,
-75.91648423
],
[
133.12157614,
-62.99633964,
75.91570761
],
[
-133.12157614,
62.99633964,
-75.91570761
]
] | [] | null | null | null | null | null | null | 165.696433 | 110.462055 | null | CO_4175952844714493244524519 | 4175952844714493244524519111636876146160110975023058174264847007298423225685043299287064320287042658171410155173307089787159559907856149441679212561528996 | 4293466410602469939164564027181016578855863607565021796353477184546041892766390532685766538607134414285332365163711390952988860100119644799268958408842067 | [
[
2.98016331,
0,
0
],
[
2.00001067,
4.21946678,
0
],
[
-0.00001307,
-0.00006274,
4.79850399
]
] | [
[
2.49008036,
2.10970204,
2.39925189
],
[
0,
0,
0
],
[
1.87985166,
0.82229976,
0.93515773
],
[
3.100309,
3.39710434,
3.86334606
],
[
0.61022323,
1.28737696,
3.33441061
],
[
1.38977425,
2.93202699,
1.46409317
]
] | [
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_1276"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8745942563701084684952557 | 8745942563701084684952557619049709158624984728163390538160731277918967133870596131304402102453810104980956128602970107846789990604642261858002593724881321 | 2025-04-16T17:55:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.367175 | [
[
27.6300351,
20.39941826,
-20.13647518
],
[
-22.9938816,
-46.47691835,
-31.24653633
],
[
-37.62788255,
49.22194283,
4.20678858
],
[
18.98834925,
-59.12496187,
16.70725169
],
[
-0.39812625,
-24.34040221,
-4.23503291
],
[
-2.83836934... | [] | null | null | null | null | null | null | 71.598855 | 41.783725 | null | CO_1208351125637313517955513 | 12083511256373135179555137902627270498789066449635838908076154942973966274979288419197675306879669845234671152028075496098751344901507220801549005068763327 | 10072371993343470249103926189900497807755841779647636194153624587454391215593056453251146542827602819871096782076212000173483285476379488015796010919292929 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70329601,
6.740345,
1.314375
],
[
3.78742202,
3.115461,
1.27981999
],
[
0.107874,
6.55321798,
1.17536501
],
[
0.02010498,
2.91641298,
1.13018401
],
[
5.70480021,
2.8089102,
3.5405838
],
[
5.77015625,
-1.09425177,
3.59928... | [
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_5401"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2142828478190883986350563 | 2142828478190883986350563718115960459126529844317577696586026731074066364807293692059119081917919195747149485905716826307363585717406399128882403100178101 | 2025-04-16T18:54:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.228115 | [
[
0.03069989,
-0.03069989,
0
],
[
-0.03069989,
0.03069989,
0
],
[
0.00414892,
0.00306427,
-79.19559448
],
[
-0.00414892,
-0.00306427,
79.19559448
],
[
0.00306427,
0.00414892,
-79.19559448
],
[
-0.00306427,
-0.00414892,
79.19... | [] | null | null | null | null | null | null | 79.195595 | 52.811535 | null | CO_3652750975323785373927463 | 365275097532378537392746330460216715805781277627767362540099596385091007577472702130871672170818890350140922355567253391869056835644001136119892226279082 | 12476418824573542133734812810661975120249205832308955258878461449968349825005763156470377844722600795058027570372056086054989939984563369805876184737761702 | [
[
3.76338566,
0,
0
],
[
1.77099849,
3.32063788,
0
],
[
-2.76722743,
-1.66034016,
4.97015093
]
] | [
[
1.32816007,
2.4906063,
1.2425374
],
[
1.4389965,
-0.83030869,
3.72761292
],
[
0.44278862,
0.83015524,
0.80959687
],
[
2.3243678,
0.83014235,
4.1605535
],
[
-0.44275285,
-0.83013374,
3.29467233
],
[
3.2099092,
2.49043124,
1... | [
true,
true,
true
] | O4Ti2 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
8,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6733"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2141970472766129121565096 | 2141970472766129121565096372412836975697300325079938611139248261014093607394316288027100934154327159932671050419886478488514998765613149786031721607096180 | 2025-04-16T20:28:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.560423 | [
[
26.94115519,
37.9801266,
5.6417851
],
[
12.31421369,
-13.263112,
-24.16438863
],
[
-15.94793293,
-20.36960683,
-39.39391729
],
[
-6.87362904,
16.23652437,
16.59235787
],
[
39.50946853,
-27.34656457,
-48.21033616
],
[
12.5320373,
... | [] | null | null | null | null | null | null | 80.274772 | 38.046638 | null | CO_1197182767363171408321056 | 1197182767363171408321056923136135933667082385392920311518996959482635948219607350768975348577092899596218842083390832646980342135487229199957948072790104 | 6778766479032546077209625362687714320468087669505485522211381337498141468072689432940031074261055845563158570941329088502085924462784645063920838095739513 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.82521298,
3.35899302,
3.28497399
],
[
3.70077601,
2.37860798,
5.930768
],
[
4.317416,
2.38886401,
1.216506
],
[
0.79549898,
3.183186,
8.12087198
],
[
1.747389,
0.61503398,
1.27376801
],
[
3.18022499,
4.940775,
7.87520599... | [
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_2103"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2143624541334847385477629 | 214362454133484738547762978892287997056992996953554619020873021611075920363043965040737444085908100828169480314352767997699201134670406205677094471052955 | 2025-04-16T18:08:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.208648 | [
[
-0.22621233,
0.14875594,
0.60514068
],
[
0.00449859,
-1.20767859,
-2.15935437
],
[
0.07245412,
0.0253406,
-3.9209395
],
[
-0.00625481,
0.89097561,
-0.96626326
],
[
0.22242723,
0.14703482,
0.59668202
],
[
0.00423981,
3.54117875... | [] | null | null | null | null | null | null | 10.098182 | 3.407223 | null | CO_4107882609683713618979320 | 4107882609683713618979320095948561901064389637073236020999387668989025351413981722454701732332206693928131033060277517805542229453817123005979642764218033 | 765929128417432097852710439053807516220623670471305425380067419212088574960881197506743867915115516310163372613821541100464548103162435309890240448253644 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.90907283,
4.75496701,
6.06149654
],
[
3.80301463,
6.64898649,
1.2237887
],
[
1.83243253,
0.95559723,
6.04857976
],
[
3.80297489,
2.8586933,
1.21739767
],
[
-1.90940088,
4.75496944,
6.06151843
],
[
-0.00012842,
6.66436303,
... | [
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_7757"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2144174286584797021364136 | 2144174286584797021364136332200202469998553933396062237005443087281439413869545078617836237885951824531005693725352630145428231255884442584808083760948412 | 2025-04-16T16:48:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.76849 | [
[
2.68229517,
12.12594247,
8.1744707
],
[
-3.28232147,
-19.16194211,
-2.99115528
],
[
-13.26760351,
36.04662782,
-10.14213991
],
[
12.18669842,
-22.46172649,
15.29595166
],
[
-33.02275058,
37.56809887,
15.22018863
],
[
15.40408018,
... | [] | null | null | null | null | null | null | 79.320367 | 31.684004 | null | CO_6745537832690935593487390 | 6745537832690935593487390069502292946309045457350655815345179939044390880750645819106984710107063038682440017877054347954851626374187136825281251134821662 | 7854832563630986776010997920152039984743305730539779898998691591863102753738731940850841159750833272749212375024348617703081029551427181384563090828635514 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.40732898,
7.11339703,
6.82075502
],
[
4.48146899,
6.87908898,
2.40707898
],
[
4.47811401,
2.10026799,
7.11229999
],
[
4.38651199,
2.598857,
2.01081598
],
[
1.56671699,
6.773758,
7.121345
],
[
1.50756402,
7.13776802,
2.24... | [
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_7377"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2147625927726010315168294 | 2147625927726010315168294176819756202915591828126855217220154063698390814951114831704650538416463049615661236931059014848357331556920178811667276437492657 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.28504 | [
[
45.86905626,
-0.11769224,
-20.53236956
],
[
10.51354703,
4.39048421,
27.57329474
],
[
-39.69464038,
-14.91004114,
3.90335795
],
[
-6.63162593,
18.39579493,
-17.32394306
],
[
5.0316212,
-58.23163547,
14.82306267
],
[
2.63576261,
... | [] | null | null | null | null | null | null | 73.244203 | 38.139532 | null | CO_1148524269958702420187634 | 11485242699587024201876348666869637311016456230281814541342888784082839431879887767853834602242111754403406211802016469471657473416645865759388874924151068 | 3221451275230780438316843853105907876998160167305745668913425661255392252286782059931803474347037999101549140413241408615993865804175919572154516163277071 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.755503,
6.56409501,
1.29610902
],
[
3.69721402,
2.74944502,
1.13448199
],
[
0.09108098,
6.75297001,
1.22533802
],
[
-0.05180799,
2.93653701,
1.035516
],
[
5.63116223,
3.05900223,
3.5636628
],
[
5.74318324,
-0.99797977,
3... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5954"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2147142813772201534369747 | 214714281377220153436974714282880816252916938588176741982517102154074927962071412195836506055507349300819048577115703563352953206664467977697313025911519 | 2025-04-16T17:10:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.702305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.13084479,
-1.95654491
],
[
0,
-1.13084479,
1.95654491
],
[
0,
-1.14730741,
-1.94479096
],
[
0,
1.14730741,
1.94479096
]
] | [] | null | null | null | null | null | null | 2.25984 | 1.505944 | null | CO_1084571195937299852220195 | 10845711959372998522201952918372789505937117544066941755141357577008807909554717937056673837966615902916331112013392535444374045075531829879094701842680987 | 2372462155261259350959706584542146969970278577071430930688900413588833943879639886427395390177092120819814787385991894762837194907866564115281067948452801 | [
[
3.26349378,
0,
0
],
[
0,
4.18369545,
0
],
[
0,
-0.00006144,
4.69550563
]
] | [
[
1.63174689,
2.09181695,
2.34775292
],
[
0,
0,
0
],
[
1.63174689,
0.81532864,
0.91508495
],
[
1.63174689,
3.36830527,
3.78042089
],
[
0,
1.27646346,
3.26283871
],
[
0,
2.90717045,
1.43266713
]
] | [
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_1674"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2157878819036436484198076 | 2157878819036436484198076396910619753903769010869202075692098779839143532671519029676746172921494201227286895399023521180192413501545764556576341345376183 | 2025-04-16T17:21:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.389605 | [
[
0.08049972,
-0.03327463,
0.09040656
],
[
-0.00379191,
0.51706368,
0.11320073
],
[
-0.05499802,
-0.36144449,
0.36075876
],
[
0.00658352,
0.13280435,
-0.64487992
],
[
-0.07667271,
-0.03342157,
0.09641647
],
[
-0.00225283,
0.5705... | [] | null | null | null | null | null | null | 1.231187 | 0.667901 | null | CO_1089170638693744292275832 | 10891706386937442922758327829380358164886253646813364884644850475297976115613958583938674616243280281367336246620660600228538831677817902266203942321988949 | 7030191780204410834835466345857765552097163260245665594221750528385238710252051454743657077756685712623862996022805738709329889975837878724410082630452583 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.91796956,
4.73930701,
6.07125332
],
[
3.80315247,
6.63988708,
1.20697834
],
[
1.81889365,
0.95900037,
6.01472348
],
[
3.80297143,
2.86837199,
1.19506499
],
[
-1.91830531,
4.73925262,
6.07129273
],
[
0.00002465,
6.67453322,
... | [
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_7761"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2155394828433923753968413 | 2155394828433923753968413687066971042073002641431992362183245703862871195541625999531418410714676734357737809493537918730291419081757571513941199550513294 | 2025-04-16T19:04:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.209242 | [
[
1.71582918,
-15.81621295,
0.6782174
],
[
-19.58129515,
-28.91619133,
-2.48532745
],
[
-7.81694439,
3.66395734,
-9.55846384
],
[
-34.23268907,
9.3005233,
45.86394188
],
[
-26.34999327,
41.28341634,
-4.7341232
],
[
17.183387,
-2... | [] | null | null | null | null | null | null | 104.106115 | 42.730881 | null | CO_6463614491915101323562940 | 6463614491915101323562940820943823962085067020657486022592651700885264167626881958999975144181670505542937575315907278665710500702154021689841452176921995 | 8976535432556052872245155326351720499436835650626258252220114623871110418785812293191074565459674562367370048535099407092583434356634091948070261547788109 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.77492543,
4.93934643,
6.09961661
],
[
3.81952598,
6.69230301,
1.38197798
],
[
1.87170443,
0.87173945,
6.05064162
],
[
3.95513898,
2.59111201,
1.21314398
],
[
-1.94211453,
4.81884944,
6.02308964
],
[
0.01244202,
6.712166,
... | [
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_7553"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2155159316076780282109537 | 2155159316076780282109537878611323991539829704650975485788358387821883681180891093477842593650435388948101019911567854604533873568348052109895957260804325 | 2025-04-16T17:26:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.932821 | [
[
6.4785042,
8.54816576,
20.88326337
],
[
-29.9226556,
-8.91815271,
2.71749364
],
[
-12.08681875,
-0.73863049,
-17.72048125
],
[
30.33048571,
-21.94908438,
4.74011895
],
[
16.33629927,
-21.35510989,
19.86784411
],
[
27.87440968,
... | [] | null | null | null | null | null | null | 85.75618 | 38.667422 | null | CO_9857669488977867437218158 | 9857669488977867437218158651241669520338983244621219808566242612288203034380268028843225366160118161343793825168688605678719188532363487971390074551962530 | 8005648803508763879145182044766803055494037456125793675373253703123461391174904059205182022979158339013445716265237638205152772492401434780947677330961854 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.53694899,
6.849824,
2.251321
],
[
4.45546501,
2.26045503,
2.38383799
],
[
1.57175698,
7.09515898,
2.30881701
],
[
1.36326902,
2.43697099,
2.291411
],
[
2.91339398,
4.52819,
0.092369
],
[
2.97782998,
9.27255901,
4.475631
... | [
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_1009"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2162235819742294870003658 | 2162235819742294870003658388769710706090728847734400393834755583940363315339878833257579302226667450830501856888315164960195064344107716824366024160402280 | 2025-04-16T16:23:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.833139 | [
[
6.81679778,
-9.99633613,
7.61371479
],
[
-6.81679778,
9.99633613,
-7.61371479
],
[
-7.69208086,
-3.72618271,
3.17792226
],
[
7.69208086,
3.72618271,
-3.17792226
],
[
6.81679778,
-9.99633613,
-7.61371479
],
[
-6.81679778,
9.996... | [] | null | null | null | null | null | null | 14.295598 | 7.879902 | null | CO_5105616333442230614179179 | 5105616333442230614179179644055479839107976569483907462085749575729533443131096976288122709917330155866297047726513909311563238256768537935840892210397380 | 888046933514181098685860375459544255470534451248987796009304132702526629612903739820426275903848994275103777460578856083548192131679759604484483648252148 | [
[
5.22914424,
0,
0
],
[
0.27812439,
5.55843693,
0
],
[
0,
0,
9.36194486
]
] | [
[
2.06012947,
3.29392444,
3.47321477
],
[
3.44713895,
2.26451228,
5.8887302
],
[
4.62310724,
2.26451418,
1.2077203
],
[
0.88416123,
3.29392275,
8.15422477
],
[
1.92106738,
0.51470619,
1.20775782
],
[
3.58620104,
5.0437307,
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_3694"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2153831485211328633110761 | 2153831485211328633110761631030203921575624373640624219188054250971200345169922023092300862743619063033794899944389106260853842874790510272209026751056701 | 2025-04-16T18:10:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.225035 | [
[
-10.19850231,
61.22633775,
-4.95941198
],
[
27.30989696,
-37.66513086,
1.95496366
],
[
4.50192898,
36.21186706,
50.32446656
],
[
-35.89073543,
-51.3110472,
-14.2720389
],
[
-72.78216331,
-22.49851329,
-27.85237825
],
[
4.16467787,... | [] | null | null | null | null | null | null | 100.058117 | 52.783074 | null | CO_4654968294709737454289209 | 4654968294709737454289209373303317286850586759874847177339039928012688424877249618487989936299004088556203493761634233396393923319003890023175972753569219 | 5185651772967842053028364522709014370747387187022207027327335486185593005589686723995311865001361524748722604743908031701072430029521021956196999785358946 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.60983299,
6.52689199,
1.41625099
],
[
3.874591,
2.90139398,
1.31123201
],
[
-0.09556602,
6.518066,
0.88673502
],
[
0.296515,
2.88020901,
1.02498501
],
[
5.98372324,
2.93752123,
3.4528578
],
[
5.89274524,
-0.85887875,
3.4... | [
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_5935"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2168672633540990329366091 | 2168672633540990329366091421676814540805639556104189224543314611532791665957702319563874360952681481578858142315801260440036708924740815019853417452721207 | 2025-04-16T16:25:53 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.47789 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
3.72616176,
5.28068348
],
[
0,
-3.72616176,
-5.28068348
],
[
0,
-3.73083531,
5.28502124
],
[
0,
3.73083531,
-5.28502124
]
] | [] | null | null | null | null | null | null | 6.469203 | 4.310722 | null | CO_4494278051625605422080956 | 4494278051625605422080956459336831298341742956377194967660037101257439999002692431330326594981721279791704725056549424003429246637656748409433256161978487 | 11047290659223329217523189666392290601241038953277411298990495082461133251652822068371966329881863555299172399279298516238889793971814136106542889398002335 | [
[
3.51418937,
0,
0
],
[
0,
4.06980614,
0
],
[
0,
-0.00006421,
4.89821682
]
] | [
[
1.75709474,
2.0348708,
2.44910841
],
[
0,
0,
0
],
[
1.75709474,
0.7931327,
0.9545903
],
[
1.75709474,
3.27660885,
3.94362647
],
[
0,
1.24171216,
3.4036998
],
[
0,
2.82802945,
1.49451703
]
] | [
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_1721"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2159313083738656289577384 | 2159313083738656289577384449565954411691372981158647475047841761143923758810158845828641612248365825056375110911312885711362359377935254944616999585509842 | 2025-04-16T16:33:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,910.110312 | [
[
14.52813941,
-13.59227535,
56.17122306
],
[
-14.52813941,
13.59227535,
-56.17122306
],
[
14.51520339,
13.59702591,
-56.19850873
],
[
-14.51520339,
-13.59702591,
56.19850873
],
[
14.52023368,
-13.92420909,
-56.1726503
],
[
-14.5202... | [] | null | null | null | null | null | null | 67.159442 | 63.203704 | null | CO_5624830301072753318865023 | 5624830301072753318865023162806532772475944001849026908938634436953427380205409178359827835037776785814841172369250631619472941296520433559411857896355297 | 10370065856934445294524267702749024371337673540285150782188936405994097903957602914907687543393896444069226952970678259410198950363819374753316372211722816 | [
[
7.92537135,
0,
0
],
[
0.00002991,
5.06099486,
0
],
[
0,
0,
12.10425323
]
] | [
[
2.87258342,
2.99914085,
4.49059164
],
[
5.05281732,
2.06185395,
7.61366172
],
[
6.83513274,
2.06185565,
1.56148668
],
[
1.09026806,
2.99913934,
10.54276674
],
[
2.87256873,
0.46864348,
1.56153524
],
[
5.05283201,
4.59235145,
... | [
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_3884"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2166252431346307215946663 | 2166252431346307215946663547566059231412060883056413606825276592475966677307916602536701642845478658036527382260677581358356542559224665227482581525475218 | 2025-04-16T20:32:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,940.218928 | [
[
7.81094836,
19.6882691,
6.55250448
],
[
-7.81094836,
-19.6882691,
-6.55250448
],
[
7.78306104,
-19.690732,
-6.54153421
],
[
-7.78306104,
19.690732,
6.54153421
],
[
7.81094836,
19.6882691,
-6.55250448
],
[
-7.81094836,
-19.6882... | [] | null | null | null | null | null | null | 42.731265 | 35.567248 | null | CO_7393381480167256314774041 | 739338148016725631477404145655766813439717431126003829416131552853273827401542969103927127080009257833034302562633394338044444554422801141601703936362864 | 4669937764026272253481842914362248050321248866713951813256076604270832202036223521277984099433262270899212548431360955342005299564665749673026702555969773 | [
[
6.79317544,
0,
0
],
[
0.00002563,
4.3379956,
0
],
[
0,
0,
10.37507419
]
] | [
[
2.46221436,
2.57069215,
3.84907855
],
[
4.33098627,
1.76730339,
6.52599576
],
[
5.8586852,
1.76730485,
1.33841716
],
[
0.93451548,
2.57069086,
9.0366572
],
[
2.46220176,
0.40169441,
1.33845877
],
[
4.33099886,
3.93630124,
... | [
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_3860"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2166988392564289532425581 | 2166988392564289532425581795472493171079630520282493341651425851994769600440323643951995363363455422571714197833265035890466494404162892412656204536096598 | 2025-04-16T17:23:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.50523 | [
[
42.24178068,
-88.08285138,
29.25175643
],
[
-42.24178068,
88.08285138,
-29.25175643
],
[
-94.76443116,
-8.07041436,
26.98862545
],
[
94.76443116,
8.07041436,
-26.98862545
],
[
42.24178068,
-88.08285138,
-29.25175643
],
[
-42.24178... | [] | null | null | null | null | null | null | 101.973634 | 63.654383 | null | CO_1163262471967773636150712 | 11632624719677736361507127663877816028858822406127875032961437814734618526394848808704591638571586886840878695370992853516960868188515788557119552124099134 | 1766158887999991703670831758748628647337346072665096963398628781977639906749270603371377883486942781666818928669093656322298518954254293584909334329076463 | [
[
5.48938813,
0,
0
],
[
2.24709072,
5.3929451,
0
],
[
0,
0,
10.03541402
]
] | [
[
3.32126309,
3.19585437,
3.72306702
],
[
4.41521583,
2.19709088,
6.31234711
],
[
5.64971033,
2.19709271,
1.29459992
],
[
2.08676864,
3.19585275,
8.74081426
],
[
2.19771784,
0.4993818,
1.29464015
],
[
5.53876112,
4.89356361,
... | [
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_3205"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2166870846231101461712614 | 2166870846231101461712614745319899614200467532773748005031611009420136774540198696501897901059701641324100421874872177505443301688183859874957249823552913 | 2025-04-16T15:45:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.52343 | [
[
22.23248471,
85.78267483,
39.92969615
],
[
137.70952494,
-23.43648323,
-20.77408558
],
[
-11.05444026,
52.89424673,
-21.96816337
],
[
-103.4714208,
-63.56974476,
-26.31284266
],
[
-16.29210336,
19.50149504,
9.36691827
],
[
-29.141... | [] | null | null | null | null | null | null | 141.225864 | 56.181836 | null | CO_5980216227148792238367279 | 5980216227148792238367279861709732102056779754927040800327896806323628169529145976979944694771718703376021398836332550302305668799035965958945164369845917 | 4373104170187407248446905592101583653201467894462361774048483657465341471790402851602808985992651636266075433496713149337324772553315294230594432042560282 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.72222701,
6.54783498,
1.32781298
],
[
3.474883,
2.98517401,
1.22303298
],
[
0.078635,
6.550253,
1.19019801
],
[
0.13428301,
3.10532101,
1.15298901
],
[
5.65866024,
2.85051825,
3.4037248
],
[
6.00122224,
-0.9347488,
3.661... | [
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_5146"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2166399797903789749334975 | 2166399797903789749334975999788050470181867357829484765061878584472384610673963614280581316527292405178583750044583970496908293651976112427037838589062529 | 2025-04-16T16:31:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.863316 | [
[
-43.38891285,
-5.31093546,
4.61530441
],
[
14.32019462,
-20.70825715,
8.85035119
],
[
57.0796126,
12.68858032,
1.02109338
],
[
-20.30780814,
15.03294572,
-6.50537027
],
[
-20.91547458,
22.418951,
-0.66234255
],
[
23.2175611,
-... | [] | null | null | null | null | null | null | 62.700697 | 34.108397 | null | CO_1074620195193312050242306 | 10746201951933120502423067030877266925480589643922196327636435970321156243444558945356343222761621515009433467753449238074901673848098262435734142523240283 | 6232112709070670089144720443293363511177511875112673145276025950238196674032072076914975141565101064848220326741709208816682717136195634351588065315624400 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.41013399,
7.08815601,
2.213487
],
[
4.43127499,
2.33048798,
2.20948197
],
[
1.37657497,
6.99259501,
2.614139
],
[
1.640148,
2.449198,
2.16738899
],
[
3.06281802,
4.60745302,
4.48864998
],
[
2.94673601,
9.224505,
4.642201... | [
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_478"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8744153315935851399830436 | 8744153315935851399830436745597471675856194784821879299692419902337239031687912122510011930656322797581458845535877614019957885667591628182428657982755761 | 2025-04-16T15:44:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,034.899714 | [
[
42.14861733,
-32.23032536,
3.27061676
],
[
2.28505764,
4.84748474,
19.99428154
],
[
24.95299391,
17.12955009,
-31.80468241
],
[
-13.37114937,
-23.97312279,
27.99096176
],
[
-54.99524492,
-1.69669414,
-14.35396586
],
[
-0.2303403,
... | [] | null | null | null | null | null | null | 66.144429 | 34.386604 | null | CO_6445587859814832031482326 | 6445587859814832031482326177586773605229627637837946611187320754416782395846050653571971666653818439533396524008181366123806061472484765822841976179845655 | 1012483354098640752758914971443034088150416013288555198125323362144233504856972978800723706545801497884549963014107272415678035833532188620749350141374462 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.38726999,
7.12989402,
6.899903
],
[
4.47230401,
6.91346201,
2.330822
],
[
4.39163898,
2.13048999,
7.11188802
],
[
4.57978102,
2.56611601,
2.1108
],
[
1.46473199,
6.90632399,
7.14623401
],
[
1.46255098,
7.05023199,
2.2332... | [
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_7397"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8750193721582620838470644 | 8750193721582620838470644415455773391156017914718952781041676854592996942758408339368005468299727964249127442907375362712026775524056921406427504701113005 | 2025-04-16T16:05:10 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,942.46392 | [
[
26.8828548,
-82.44571889,
26.2495751
],
[
-26.8828548,
82.44571889,
-26.2495751
],
[
-65.79966424,
-17.6942239,
19.29949703
],
[
65.79966424,
17.6942239,
-19.29949703
],
[
26.8828548,
-82.44571889,
-26.2495751
],
[
-26.8828548,
... | [] | null | null | null | null | null | null | 90.603668 | 64.752388 | null | CO_2861785115518313587122455 | 2861785115518313587122455337752334785453917726875152990769747944277889330056997795322478206111045898709693073934871389334649252071782920138472847240660843 | 12975588126549703234407926370256914605524717658639688303059564550485696084239052813776250169232256099288590615650207164034845209500690650630041632783949312 | [
[
5.70051844,
0,
0
],
[
2.33351728,
5.60036606,
0
],
[
0,
0,
10.42139148
]
] | [
[
3.44900398,
3.31877185,
3.86626191
],
[
4.58503183,
2.28159437,
6.55512969
],
[
5.86700689,
2.28159628,
1.34439223
],
[
2.16702897,
3.31877017,
9.07699943
],
[
2.28224545,
0.51858879,
1.344434
],
[
5.75179039,
5.0817776,
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_3231"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8748075685862561865827526 | 8748075685862561865827526954390960841284242491100071537675844821194739088284266732996867415144432868648760035981810928972691501337243828485455916786039592 | 2025-04-16T21:51:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.25199 | [
[
-5.00239753,
13.88628213,
14.55391403
],
[
-0.83288529,
-21.99886326,
20.16676907
],
[
10.63999861,
-11.91897702,
-11.02333466
],
[
24.56017089,
12.9240067,
28.50372278
],
[
-31.04432825,
12.10359593,
-6.48955855
],
[
-43.51719058... | [] | null | null | null | null | null | null | 69.969579 | 28.590238 | null | CO_7415087600373143709403223 | 741508760037314370940322321300675145410316431002938204873080212411224834527802995879001772561392719048772877091266499715540175294166135270011648122659224 | 11435910859371549819397658244393482780979538803626670532045749112895483613897333710532466824877377903246421366132717942578809287863150184887015235934985753 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82128603,
6.69668597,
1.17325899
],
[
3.772215,
2.91427098,
1.34239002
],
[
0.00105899,
6.662098,
1.13919098
],
[
-0.08634998,
2.76584401,
1.11998402
],
[
5.71696325,
2.82779622,
3.69023782
],
[
5.75741223,
-0.95796979,
... | [
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_6085"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8754784495790937326753616 | 8754784495790937326753616126666291317369315423207589074984976573216871551826356787591512088872370767675625847844994237756761806870058180608654055420462794 | 2025-04-16T16:51:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.551752 | [
[
15.89499862,
-4.76776137,
-0.2635937
],
[
25.14608564,
8.45740925,
0.35176159
],
[
-9.38671101,
2.48331952,
8.69448002
],
[
-25.34392085,
23.19040849,
-9.57979566
],
[
21.77641508,
-3.80028775,
15.91239159
],
[
29.52439656,
-1... | [] | null | null | null | null | null | null | 67.753045 | 31.890828 | null | CO_7022577364441253170797057 | 7022577364441253170797057159217609049734565974586980795935306090311502742785594643421725620102436435210226466267973992347779116231484714790291902186670001 | 12503904133449516888694801664579571487654819955879458240834924469992132798455648024351694636017558356826822882938512442697745933279994324553425700231332484 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.47696299,
6.98540201,
2.36993503
],
[
4.40267799,
2.372869,
2.27572301
],
[
1.43227601,
7.00402498,
2.25586399
],
[
1.467177,
2.28967201,
2.35252499
],
[
2.93450698,
4.61295699,
0.07473401
],
[
2.955554,
0.09424001,
0.10... | [
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_920"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8753198194235506792272192 | 8753198194235506792272192945918554112832021675927351563385181889572076683824623726802646005411655175393618460958454572375093483784039466291747795208934946 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.511696 | [
[
-11.59037314,
-15.59794144,
79.10979861
],
[
12.26393794,
15.04307652,
-65.88330551
],
[
42.1091932,
-29.16039148,
-37.86735282
],
[
1.85707805,
10.7900909,
10.9944397
],
[
-31.38763826,
-2.99387669,
-41.2614758
],
[
3.22989791,
... | [] | null | null | null | null | null | null | 93.740182 | 40.412678 | null | CO_1101040472013704650693402 | 11010404720137046506934023011821264821922317769924847602383727570617559121689322191398495241936085359965432186788671742659626654223111389941529774487256851 | 10901759164549865660193025558724921323515989539165795992635650669557181341027581568561452758871991396963309176998011003395735612018324156818534796742362624 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86157201,
3.21355501,
3.36404598
],
[
3.36503099,
2.26016398,
5.85612998
],
[
4.31092903,
2.10829498,
1.54162901
],
[
0.81744698,
3.37319302,
7.79988401
],
[
2.04007598,
0.24402099,
1.29606902
],
[
3.24614502,
5.23663302,
... | [
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_2646"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8757749328948847105288838 | 875774932894884710528883839998629814585789646431625643239208261768439925816343012818285097457953404114724959633931108806110910595619916236549275849257133 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,932.641712 | [
[
5.02542925,
-21.91979078,
18.18913044
],
[
-5.02542925,
21.91979078,
-18.18913044
],
[
5.04320699,
21.92632532,
-18.20129012
],
[
-5.04320699,
-21.92632532,
18.20129012
],
[
5.02542925,
-21.91979078,
-18.18913044
],
[
-5.02542925,... | [] | null | null | null | null | null | null | 47.725918 | 27.701851 | null | CO_1154542050432483772879256 | 11545420504324837728792560981957234320081130602655489761350694981192527031311556955398085033737496134120874604786616485126071530168726967442817564319938395 | 13378483515877066160752731792384184985424801569503420518139122058334603660954836390283697491146795236524496460340277167590290150368932516620062483864020357 | [
[
6.38558484,
0,
0
],
[
0.00003178,
6.14893661,
0
],
[
0,
0,
10.91184371
]
] | [
[
2.31448624,
3.64385409,
4.04821629
],
[
4.07113038,
2.5050824,
6.8636278
],
[
5.50716738,
2.50508452,
1.40766217
],
[
0.87844931,
3.64385228,
9.5041821
],
[
2.31447041,
0.5693859,
1.40770594
],
[
4.07114627,
5.57955077,
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_3823"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8759885496598767511097632 | 8759885496598767511097632814435490795109757296999021408560324323328678209236117404918014295164047036650121891037051348907970756413531592293102487269104379 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.4145 | [
[
-22.4407446,
-18.57005256,
-42.33215921
],
[
-19.13003187,
11.35417014,
-20.11078464
],
[
14.23576286,
4.89985931,
-15.24890834
],
[
24.08362305,
6.0092814,
9.55280387
],
[
11.32963391,
34.81791129,
20.99532367
],
[
45.33037367,
... | [] | null | null | null | null | null | null | 74.637538 | 41.198542 | null | CO_5434220318139109649561331 | 5434220318139109649561331160601390790024709498698657913092293479099560552188922511201029423342520392889001659193816403240315639115944381082605282905364466 | 2131393799280421458175521671630985583150195537692147169324285408282740538253553639514507078185521774360444275129426891357077380815615803240439408604928000 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76859701,
6.55288698,
1.30377199
],
[
3.77597898,
2.86410598,
1.21223401
],
[
0.005208,
6.597333,
1.27555202
],
[
-0.067715,
2.85752799,
1.15572301
],
[
5.73300123,
2.86702921,
3.57506382
],
[
5.7688922,
-0.93875478,
3.6... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5343"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8760451720598870426497485 | 8760451720598870426497485630834326308194422082193105272166135840468679113179892141901541967719805284211107256186466269422608362803949208734781921446579145 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.339903 | [
[
-39.30912879,
-9.97185622,
-0.48108179
],
[
-4.87251759,
21.68433637,
-4.07757341
],
[
37.2458619,
42.4322348,
11.71683179
],
[
6.15756168,
-32.36119171,
5.32129729
],
[
34.39841812,
11.79989945,
-7.19821679
],
[
13.11361428,
... | [] | null | null | null | null | null | null | 59.243851 | 31.724147 | null | CO_1079721130700292036432272 | 10797211307002920364322722350748903071272334598871054757266730388540704308865487625521315722587047490526522622826158709848657489228114176154725476484784526 | 12391381616934787046554276976272171324729092814603491680067112327352243983016242158471378550870855337006106590401409494059086616853533909237633032279443853 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.90116798,
6.623224,
1.19767301
],
[
3.816503,
2.75510801,
1.19654199
],
[
-0.02975601,
6.64217098,
1.16595402
],
[
-0.04966403,
2.93471701,
1.26118401
],
[
5.65842021,
2.83245721,
3.67660383
],
[
5.69989723,
-0.91302078,
... | [
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_5421"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8761780328891324098795744 | 8761780328891324098795744327661762501712617172248439210852010220397222866638040867298199874276204088654365971640563759971560427263742432936628655546435636 | 2025-04-16T18:26:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.366915 | [
[
-11.64408406,
-21.4925878,
40.26449171
],
[
18.65360267,
-13.64208906,
1.98258512
],
[
3.63137552,
34.09308432,
7.53712589
],
[
-19.21232971,
17.64695663,
-13.945702
],
[
8.55464424,
-1.3964467,
-13.84753638
],
[
6.40094985,
6... | [] | null | null | null | null | null | null | 118.383069 | 43.270634 | null | CO_2452164309626547744799359 | 2452164309626547744799359693114276773406945992956533940551184422858411804403716681867278618725912733382526256052203022821825710176739114235548523061229356 | 12229299665694591704984977404780796514035124888891360297160846459388401866296887173126195581116959941901514694318348777091994511866555009161653505425526095 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.90550346,
4.79843944,
6.1610716
],
[
3.69648201,
6.97794998,
1.14069898
],
[
2.07998743,
0.61769744,
6.06289562
],
[
3.69980497,
2.77179202,
1.29844799
],
[
-1.92084955,
4.75226947,
6.04901964
],
[
-0.097314,
6.764474,
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_7575"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8762244626686264193427932 | 8762244626686264193427932755284806940723162634951221448677152448104164903089488050967627265905025536128738387599870343907175344599615856594377226657270235 | 2025-04-16T18:53:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.983819 | [
[
-15.66085253,
-26.13221865,
71.577346
],
[
-0.26833039,
10.59932902,
-81.26478038
],
[
-11.93838472,
-16.61131795,
-46.58720147
],
[
-11.50669023,
15.13014588,
32.43489103
],
[
4.6015847,
22.74271316,
-67.05809425
],
[
-4.04301168... | [] | null | null | null | null | null | null | 99.441977 | 44.319663 | null | CO_2191166844686214672888358 | 2191166844686214672888358720972324812987662984524596476206415632905920413542887049893954354275140800627480627098010680896291881799837272784887434705865381 | 9680393938668289023116307914522485889803498634765801642103839679887338918751764827972945567840185159444111024692878499239745186432764200567807753076536314 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.96421102,
3.20713699,
3.37576699
],
[
3.25826498,
2.25799298,
6.01794498
],
[
4.44968602,
2.10865598,
1.473815
],
[
0.85236199,
3.39327201,
7.72799301
],
[
2.01532599,
0.21060302,
1.42011298
],
[
3.21506099,
5.20586401,
... | [
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_2727"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8762791759775100586746657 | 8762791759775100586746657962020986589309732393000204731288405788602915562139235041911279291145827959596469917186374906400523163940923323662497379378830941 | 2025-04-16T17:52:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.368034 | [
[
19.68062215,
-36.70060287,
-0.34259625
],
[
-17.89661375,
52.41487925,
15.10763853
],
[
-34.09254554,
-15.34251932,
-28.61995267
],
[
-4.64526959,
13.88479884,
41.39039001
],
[
2.11830001,
27.7163137,
30.82193585
],
[
-3.49685712,... | [] | null | null | null | null | null | null | 57.409486 | 36.463589 | null | CO_1263867861731223034365931 | 12638678617312230343659312815593794494188065727645598932270937177781391058467236033702901874286703020202907439383555572460222019892470636637604850008362745 | 12394085997473093206980377016343350187410496899715258051292901611069903527726579964166366179027636707403976115323360820227228935981941016480373279546737789 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.80781301,
6.68854802,
1.14002999
],
[
3.86471402,
2.76890901,
1.18271099
],
[
0.126582,
6.70919599,
1.24021399
],
[
-0.02121498,
2.81298201,
1.12812901
],
[
5.53409425,
2.81557921,
3.74760683
],
[
5.71505122,
-0.9396738,
... | [
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_6157"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8762931986760354991445769 | 8762931986760354991445769915742322774286886569028964795958619433806242977858357847924460835139119119664520404594217226011324719066210037523240985381857094 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,941.209011 | [
[
4.83531799,
29.09913158,
-9.95835312
],
[
-4.83531799,
-29.09913158,
9.95835312
],
[
4.87777183,
-29.0993694,
10.01075572
],
[
-4.87777183,
29.0993694,
-10.01075572
],
[
4.83531799,
29.09913158,
9.95835312
],
[
-4.83531799,
-2... | [] | null | null | null | null | null | null | 51.710177 | 41.026919 | null | CO_6520495335665107597303016 | 6520495335665107597303016429004865439408456734945241852902194034266372121753157212936281067068082030735607531704727777347520892585291395201776069121338069 | 1042436093052004896636242211876136680349470697341002239131968780715518800622874189566222368619748163764109964848306694198437515913258302274269781312822301 | [
[
6.63143317,
0,
0
],
[
0.00002502,
4.23470999,
0
],
[
0,
0,
10.12804862
]
] | [
[
2.40359021,
2.5094852,
3.75743382
],
[
4.22786755,
1.72522473,
6.37061491
],
[
5.7191927,
1.72522616,
1.30655008
],
[
0.91226511,
2.50948394,
8.8214987
],
[
2.40357791,
0.39213026,
1.30659071
],
[
4.22787984,
3.84257978,
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_3895"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8762244123511608975979455 | 8762244123511608975979455243094167712903540909596434774809526775754213609270840801720731054328030211095810736932462026219893497588879771843693894714861917 | 2025-04-16T16:24:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.658463 | [
[
16.38886269,
58.98134126,
26.07407907
],
[
22.92642294,
-78.29114379,
38.47721603
],
[
-15.91607166,
26.53145022,
0.55379443
],
[
-12.35222473,
-20.31687552,
-29.64543308
],
[
-44.10917129,
-41.42506385,
-25.74416006
],
[
-57.5425... | [] | null | null | null | null | null | null | 90.197673 | 44.382383 | null | CO_8561974275938701998639947 | 8561974275938701998639947816386405647912635709777385579233763791712720269879945866178141105048249958645360020048740845352433141770469254250986391385558370 | 10921467978508866134469264699152983828418512240426994491266899042652386410065405154733068211459863742821526960217836792802056932587436478577426422429955914 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79695901,
6.58975799,
1.30711099
],
[
3.77581203,
2.99029999,
1.12153398
],
[
0.02924398,
6.52545602,
1.23023598
],
[
0.02969198,
2.87064598,
1.13337998
],
[
5.70784325,
2.87000425,
3.57477182
],
[
5.77204224,
-1.13709475,
... | [
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_5352"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8762035105049346706165614 | 8762035105049346706165614211282735054355827358470758718941663443031346193945645869700715543414434127850934384536063362056288998309918551123029365612320551 | 2025-04-16T17:23:23 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.603434 | [
[
9.08310514,
21.39372965,
51.50666441
],
[
34.31748465,
-11.74481027,
-57.87757914
],
[
36.33815075,
-39.87233318,
-38.67157418
],
[
-61.81478534,
-10.47861441,
11.6876152
],
[
-23.09942124,
18.57110918,
-33.67905547
],
[
45.348662... | [] | null | null | null | null | null | null | 96.785823 | 43.676389 | null | CO_3162870935864444017429854 | 3162870935864444017429854625406311517747755488048716136735049424382946416971755104487644022160054744203718985941255524270046534047818173944256522481159331 | 634676975104860624676758618046100151205688191899460836389590528558717076016486492203916484433478258074989948571595364043135910649600875877865909640701416 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.81790102,
3.09997298,
3.47386597
],
[
3.38752298,
2.21992598,
5.87500103
],
[
4.38120202,
2.17063899,
1.40907201
],
[
0.93391402,
3.44395698,
7.74749002
],
[
2.00344898,
0.33688001,
1.297711
],
[
3.14973898,
5.15424701,
... | [
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_2710"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8764244564145511480601675 | 8764244564145511480601675292603547728012086817907885756807643190550703386125308342232417074264283273352976870645750637486753595198145308702057705738295095 | 2025-04-16T17:45:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.645729 | [
[
31.91075375,
31.5884259,
19.82833562
],
[
1.27833459,
-22.16034569,
83.76407244
],
[
-28.15077178,
-2.87473626,
-39.17899006
],
[
-19.37686254,
0.61493542,
-28.32118853
],
[
-99.01834007,
29.18831363,
-19.71377787
],
[
-42.5143995... | [] | null | null | null | null | null | null | 105.096253 | 54.681426 | null | CO_3621100660072508891899911 | 3621100660072508891899911315355983930301569035551184640021274223214367758928967486802277564870975956010929868044927287714241905923502495968765720848244005 | 8462397384758492382001438390063423044595163678026468907380160932168255969919613000190383000792179379441822546526322069785436236458473647520397883241225274 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85923502,
6.45075101,
1.20458401
],
[
3.86799401,
2.68361802,
1.15672702
],
[
0.017053,
6.74165001,
1.18091999
],
[
-0.03754502,
2.92073901,
1.26863599
],
[
5.68496321,
2.87788322,
3.65853582
],
[
5.76289324,
-0.75010378,
... | [
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_5392"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8776657610458370438816727 | 877665761045837043881672717950063548979177030990140584122362820023354767140866459368753855633522481950579690506382290351533505392781885005665336768558625 | 2025-04-16T16:09:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.22867 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-66.3094799,
36.26267453,
35.55603102
],
[
66.3094799,
-36.26267453,
-35.55603102
],
[
66.29892243,
-36.25734327,
35.54790135
],
[
-66.29892243,
36.25734327,
-35.54790135
]
] | [] | null | null | null | null | null | null | 83.52341 | 55.677554 | null | CO_6779049055502015501049284 | 6779049055502015501049284245107764552826076616805531809564699429552387722250204573631500766184870252606212060703801253794376402115433237948613108873597964 | 9795377523136942290659194706335200410818039570218511435274317930609586950756181043726363615240998206460797506319389207622091890262820604676033736945112773 | [
[
3.05582286,
0,
0
],
[
1.84154479,
4.4197072,
0
],
[
-0.00001174,
-0.00006361,
4.89066253
]
] | [
[
2.44867787,
2.20982164,
2.44533121
],
[
0,
0,
0
],
[
1.88679902,
0.86132333,
0.95311807
],
[
3.01055672,
3.55831996,
3.9375443
],
[
0.56187382,
1.34847264,
3.39845036
],
[
1.27965921,
3.07117084,
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_1088"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8771723231824963698522771 | 8771723231824963698522771708322301102119962204971395238774487942284014129065950724946151332652905542000409222935627855677380901081254502012673046796808789 | 2025-04-16T18:07:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.850299 | [
[
4.24553433,
-19.71722691,
-10.85806032
],
[
-6.84871511,
25.58850576,
12.52800757
],
[
-15.50598873,
4.64673193,
-3.71163741
],
[
11.79332273,
-5.77425367,
-23.40285894
],
[
25.29866178,
18.74881586,
4.43300091
],
[
14.7172014,
... | [] | null | null | null | null | null | null | 51.517055 | 28.235045 | null | CO_2802066242255905133784448 | 2802066242255905133784448572371741394891739918052972135988347808961392183623630105841669970831371689439441175365528951163754705229851803158652241454348698 | 5696959034858697249311469515177925959478555875394862799616194990492423704518305890645603938047794692870073319779609006857872704437748417042202952766732679 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.82283599,
6.70769302,
1.16553501
],
[
3.83052001,
2.82838599,
1.193905
],
[
0.070741,
6.63800599,
1.20556902
],
[
-0.02480402,
2.759408,
1.20362101
],
[
5.51714925,
2.81627725,
3.78311383
],
[
5.69144325,
-0.89633175,
3.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_6212"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8776493289109354292247812 | 877649328910935429224781283887917630093462374008693839179189539899880922444771080061807553634257292355318279512310962850843554008505008183893844941420369 | 2025-04-16T21:52:07 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.548656 | [
[
-9.48121044,
35.77861227,
-0.64897251
],
[
-12.664163,
-42.75667561,
-2.58717314
],
[
22.28519507,
-7.12178898,
11.89718342
],
[
-19.05424081,
-30.99664139,
-74.79812783
],
[
-51.11629014,
-5.74734569,
-10.77090007
],
[
37.4796722... | [] | null | null | null | null | null | null | 94.090912 | 50.734664 | null | CO_9228280711455962939641735 | 9228280711455962939641735670841344000197920052908155093730518839264127258912748545167454238127972619495061504045074939381151092104180965572904806117812993 | 1473426347813865067243339739414728271413267557487651457713819472418634594734600544804227368662189434559389618594657030282095563832437681555965507584240377 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73186798,
6.60740901,
1.168395
],
[
4.00452698,
2.95110198,
1.148372
],
[
-0.18828598,
6.684125,
1.26922401
],
[
0.04111802,
2.87987901,
1.36342503
],
[
5.80255322,
2.72903921,
3.76248882
],
[
5.56115023,
-1.04081275,
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_4713"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8771564968697734270362539 | 8771564968697734270362539449689320291691864435555884115891970582946766140067017467359124110421567577903005934858994654713787083002994421870871415904953514 | 2025-04-16T15:45:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.887707 | [
[
-4.44971523,
-6.50776297,
5.6003808
],
[
20.37910796,
19.64987329,
1.97817742
],
[
-0.29134823,
-21.19701392,
7.58881501
],
[
-18.28554691,
23.62326436,
14.04635828
],
[
-10.04960623,
18.41041044,
36.0336216
],
[
-11.94200193,
... | [] | null | null | null | null | null | null | 61.829376 | 33.481983 | null | CO_1187059292567846098477650 | 11870592925678460984776506367640883651218166227590597320002339608135097924264867061814702916130974977837144996352134493229426628230115119256802670249843488 | 5064489709879532596023043098264680002575294525180767082887911730345617245748057042515279202672198932495679468351585090338998820098065455557218975607427747 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76446001,
6.60160902,
1.186712
],
[
3.77774998,
2.75238799,
1.18226299
],
[
-0.02937003,
6.71960602,
1.11987998
],
[
0.00241998,
2.86754299,
1.14544602
],
[
5.69800325,
2.88042925,
3.70332279
],
[
5.66903524,
-0.85799778,
... | [
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_6221"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8776630152436977110216618 | 8776630152436977110216618383147467359808542968731660440682890165585955643342069372104532034794166686149340866381704865620948254134823043264950974290322686 | 2025-04-17T17:45:49 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,982.753603 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-9.23737438,
55.70805887
],
[
0,
9.23737438,
-55.70805887
],
[
0,
9.2370454,
55.71085049
],
[
0,
-9.2370454,
-55.71085049
]
] | [] | null | null | null | null | null | null | 56.471425 | 37.646717 | null | CO_1145656180634138606689844 | 11456561806341386066898445015401125440025487875362973845155257102503070280965938223951534527569980158001302313939574425405575964648794087879457137197127915 | 816052614676759113164044553001107802004924689484678050722470345754640317162015297829143425521784541289365729937583254536816417833089741353039003019899047 | [
[
4.29891145,
0,
0
],
[
0,
2.88674986,
0
],
[
0,
-0.00009252,
5.72767872
]
] | [
[
2.14945573,
1.44332862,
2.86383925
],
[
0,
0,
0
],
[
2.14945573,
0.56256699,
1.1162402
],
[
2.14945573,
2.3240903,
4.61143829
],
[
0,
0.88072494,
3.98008054
],
[
0,
2.0059323,
1.7475979
]
] | [
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_1765"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8768749411460373388171519 | 8768749411460373388171519079127009850454897685021518058877684609234756533740489296808951791359525885377678633866796485040053673371919151046031913592997258 | 2025-04-16T16:08:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,934.736348 | [
[
113.81348766,
-119.80942704,
34.68799624
],
[
-113.81348766,
119.80942704,
-34.68799624
],
[
-238.77369728,
51.8236542,
57.9981049
],
[
238.77369728,
-51.8236542,
-57.9981049
],
[
113.82293273,
-119.82053011,
-34.69878474
],
[
-11... | [] | null | null | null | null | null | null | 251.122181 | 123.480621 | null | CO_9277982419250108666421239 | 9277982419250108666421239811160209659245020040802734095211335347452267461303950949443931329941807110093222309196085317158521759668736331799309571730075459 | 7044667396577249713851457453460233221995824854500023852616047801001548472092000864344906120845653263685271102884681955078181214097518105700809288069750797 | [
[
5.03989474,
0,
0
],
[
2.29750024,
4.8470287,
0
],
[
0,
0,
9.26955749
]
] | [
[
3.18821591,
2.87234469,
3.43893969
],
[
4.14917891,
1.97468394,
5.83061784
],
[
5.28258806,
1.97468558,
1.19580205
],
[
2.05480685,
2.87234324,
8.07375563
],
[
2.0394659,
0.44883042,
1.1958392
],
[
5.29792895,
4.39819836,
... | [
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_3439"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2170229704195193426666139 | 217022970419519342666613968123290971362056025900603969023755867504804391829802097416603874059527341396818434539217582913316294412857228882046942192742749 | 2025-04-16T18:36:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,077.203123 | [
[
-1.62904663,
0.04624575,
0.19397337
],
[
-0.09400282,
0.81729724,
0.31559058
],
[
0.98644757,
0.39729358,
-0.63988445
],
[
-0.51634312,
-1.50182524,
-1.53283316
],
[
0.05637655,
-0.31391137,
-0.96237339
],
[
0.09328199,
0.0946... | [] | null | null | null | null | null | null | 2.822492 | 1.511623 | null | CO_8826722682754707825107644 | 8826722682754707825107644784995571097755026552441231912691839897715993236323787609989931893232208863499129582686190416978171831904405862191072165162819185 | 6756751039188166728108522291619525215612977432098622854661918608564469454233770387349450531853510391127802046524049110883972680849433702476034021332882881 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.9217446,
3.42926759,
3.29616925
],
[
3.40213155,
2.25464458,
5.92193899
],
[
4.47379284,
2.24714586,
1.13418651
],
[
0.7536253,
3.28743556,
8.09948746
],
[
1.81739957,
0.63048526,
1.2372768
],
[
3.2036771,
4.98364031,
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_2187"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2164115489810013527769851 | 216411548981001352776985197617844500619220424875427561615104373441478907423346605652709854618645153977365634546235010516553161148198449994337534296910108 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.67862 | [
[
18.26048604,
35.38946251,
25.14800975
],
[
-11.54623328,
-25.17056581,
-8.8616363
],
[
-9.29556974,
10.05654676,
30.28116861
],
[
7.85627055,
-14.06236565,
-65.51625684
],
[
-68.66071563,
-36.35931468,
-2.07384531
],
[
-29.3885695... | [] | null | null | null | null | null | null | 77.721261 | 42.779867 | null | CO_2214256220372766702706910 | 2214256220372766702706910848470664533192219548677482634300205260128826383765917368805248989384082980419611860878940426498616869818826329303517564558470089 | 12703099284066562706396039994187899999928931821003503352892540567600554850620852404047792781410867231022932139052568194733397533085039126774097520373192145 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76260699,
6.686598,
1.20914599
],
[
3.82103202,
3.00782698,
1.24905098
],
[
0.04624797,
6.64402702,
1.16730802
],
[
-0.027215,
2.827989,
1.25931501
],
[
5.79849025,
2.79563225,
3.71554181
],
[
5.77236323,
-1.07648977,
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_5415"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2169182386381720294455161 | 2169182386381720294455161733314150709379573874809040149565545055999939997416084987861770680296325855709903353926245855534846907038418232728323766353519678 | 2025-04-16T16:47:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,029.386321 | [
[
34.32039518,
27.22935506,
20.83577923
],
[
9.97077865,
-11.29027971,
-13.84657092
],
[
11.25656426,
-10.02865237,
102.14898118
],
[
70.88892106,
-25.32306495,
-42.63117534
],
[
-96.69369748,
-90.89520854,
12.13924938
],
[
27.70094... | [] | null | null | null | null | null | null | 153.854803 | 59.899944 | null | CO_7958881445689178502881005 | 7958881445689178502881005907379842144879115497571281228096168923127396781936864318144493994835037389749108301916834279933419965044489501509373036432473810 | 3802151559556644244913779724940787786482216431864770327003422196013351085722398220984682552678190994572064450853267705456718208018680228017494295203241256 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
2.15627945,
4.73944248,
6.07255962
],
[
3.49570898,
6.99844502,
1.12492801
],
[
1.97855543,
0.64788245,
6.07231461
],
[
3.58773598,
2.99291598,
1.457395
],
[
-1.63431557,
4.81521547,
5.99228464
],
[
-0.207212,
6.67156699,
... | [
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_7630"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2174084290055876797173929 | 2174084290055876797173929311871000868986666181367219442674658718150354741501135622175956502757656774607426916637230845788934674878073836182679623347961638 | 2025-04-16T21:37:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.297534 | [
[
-14.46608194,
8.7940307,
20.1872685
],
[
-21.51489216,
-5.91708378,
-23.44031732
],
[
15.89782507,
-12.6551378,
-42.24425718
],
[
-1.53253927,
-6.62761715,
36.219437
],
[
-3.57723085,
17.52359735,
-60.98363505
],
[
1.86448009,
... | [] | null | null | null | null | null | null | 63.552158 | 33.633937 | null | CO_9425076059148174845542380 | 9425076059148174845542380399905159079655289886650519082310325907812427622014874442651689153216516828133333374293781887173741551631172041971536913596728302 | 13268696420359248013349450885026714399681739840245178894448063133371846061304833606628184522429827086688564469410210561972511525976355898362314510035642299 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90444399,
3.41238801,
3.262951
],
[
3.556808,
2.25962602,
5.86812701
],
[
4.37412898,
2.26476502,
1.24117302
],
[
0.80589599,
3.252019,
8.10416998
],
[
1.78498202,
0.48941699,
1.34378699
],
[
3.23974103,
4.95770698,
8.07... | [
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_2141"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8778458480749284933234569 | 8778458480749284933234569833003438109925093987800931981910598189408351662581155629999574971564270228023547131762111555416758830398929902756613044148842243 | 2025-04-16T21:29:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,026.412147 | [
[
53.82119769,
-13.0206961,
23.292415
],
[
-31.68065862,
71.69672453,
16.58053398
],
[
33.37860503,
12.40378759,
-33.03635165
],
[
-33.3153372,
-75.39630021,
-22.37954756
],
[
-22.92585613,
2.21264542,
51.50927398
],
[
43.84019736,
... | [] | null | null | null | null | null | null | 158.772837 | 60.567343 | null | CO_8181410862147055996709511 | 8181410862147055996709511577031631685940370847423019329561057562354736153693163235439871181969982877359159421123137292261670968967176588543473037994318930 | 10156215125843798360048030175041771391426653094553932911023695916208849629002025496218251256374149722437960496773627455764588586806061425668590802034960495 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.35137902,
7.27216602,
6.77513899
],
[
4.45168499,
6.56579001,
2.52633802
],
[
4.619664,
1.97606702,
6.90740197
],
[
4.44374098,
2.85600899,
2.32808599
],
[
1.46697798,
7.04161498,
6.94259798
],
[
1.48262098,
7.00957499,
... | [
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_7332"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8773449170140281282695793 | 8773449170140281282695793943539967596996022654685578990127327498067686683042492819284724653173578326134647989797369005518636509377432208362357288378093835 | 2025-04-16T16:08:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,962.181678 | [
[
0.02735561,
-1.32222955,
1.16458827
],
[
-0.02735561,
1.32222955,
-1.16458827
],
[
0.08021998,
1.33585129,
-1.15969784
],
[
-0.08021998,
-1.33585129,
1.15969784
],
[
0.02735561,
-1.32222955,
-1.16458827
],
[
-0.02735561,
1.322... | [] | null | null | null | null | null | null | 3.13272 | 1.966768 | null | CO_4980051739884861944724058 | 4980051739884861944724058426220603665910325861481278055935654564419241773384909854311996412035190977364764789914576476064403281893240464011506319075426680 | 3357546016408357494574508277043785764353813706429309950550872934070439971584281815692305742120439435914425611242189950499469413611636578506472101315537252 | [
[
5.20163127,
0,
0
],
[
0.00002851,
5.53610866,
0
],
[
0,
0,
9.3097762
]
] | [
[
1.88535805,
3.28069287,
3.45386064
],
[
3.31630173,
2.25541584,
5.85591583
],
[
4.48608262,
2.25541775,
1.2009904
],
[
0.71557716,
3.28069118,
8.10878617
],
[
1.8853439,
0.51263865,
1.20102773
],
[
3.31631588,
5.02347023,
... | [
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_4634"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8769249017796864510920463 | 8769249017796864510920463939967400755661777595897451383304528464646959547194700969980460180443667361270057243383836809608160009767424655877038104858706620 | 2025-04-16T16:09:54 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,937.334185 | [
[
-23.39919302,
63.83498258,
-110.93202093
],
[
23.39919302,
-63.83498258,
110.93202093
],
[
-23.31682497,
-63.83946021,
111.05246968
],
[
23.31682497,
63.83946021,
-111.05246968
],
[
-23.38794982,
63.83411508,
110.99963333
],
[
23.... | [] | null | null | null | null | null | null | 130.199086 | 98.815706 | null | CO_1635140203415388782231992 | 1635140203415388782231992006247968283172528687129233620133781801595590582367629649816361269431790450875418566107247877475120331935530299070813405681338624 | 386799851126427356560730691058346930917233225770462932894142426827414714146942792285258724543385074776698971303053867127224568955202649176033616007449222 | [
[
5.15246143,
0,
0
],
[
0.00002354,
4.48672687,
0
],
[
0,
0,
8.46811132
]
] | [
[
1.86753339,
2.65883027,
3.14160901
],
[
3.28495163,
1.82789689,
5.32650265
],
[
4.44367491,
1.82789845,
1.09241298
],
[
0.70881011,
2.65882886,
7.37569877
],
[
1.86752181,
0.41546693,
1.09244694
],
[
3.28496321,
4.07126037,
... | [
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_4534"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2182871892036368961465619 | 2182871892036368961465619587529827266192635832351212126359465953857349008162932786357036815073903500503399130726008445321701183669810904103487284721287053 | 2025-04-16T16:49:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.610975 | [
[
-39.38568965,
26.91518492,
22.65348893
],
[
22.0826444,
-24.72442398,
-25.93150773
],
[
53.15655306,
7.47498461,
-11.75134481
],
[
-21.29291963,
-7.97865757,
14.22955703
],
[
16.73672026,
0.63287398,
-23.35447927
],
[
-9.87418721,... | [] | null | null | null | null | null | null | 54.950784 | 30.404168 | null | CO_9224760479830761481416622 | 9224760479830761481416622869586888720419632282171744759417934546834836032587781217717838426398580395000588284441427797632337062072042070340322444296696732 | 525466889191128650899512464701241341341700239422081696683213830887900899459852091907699698033578870846977888456920200972687865867889526188154042047969574 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.86024601,
6.70346098,
1.13378602
],
[
3.79907699,
2.936242,
1.22436502
],
[
-0.08715899,
6.59765199,
1.24258899
],
[
0.02396803,
2.78965302,
1.24062003
],
[
5.67592825,
2.76339323,
3.69146482
],
[
5.6883002,
-0.99964175,
... | [
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_4903"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2183721751165043922678599 | 2183721751165043922678599533914966244477311491364604980368118159815881543314512064707221149088880517958282460200615156382024761785037115779408321282769456 | 2025-04-16T17:17:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.704998 | [
[
42.08854683,
27.48956258,
4.07817505
],
[
41.46414539,
-45.75267915,
6.83350503
],
[
-35.40295147,
18.22325161,
-1.66617602
],
[
-27.21683157,
-13.48929631,
20.90772967
],
[
27.2556682,
-15.50782169,
2.05738296
],
[
48.50806518,
... | [] | null | null | null | null | null | null | 78.959904 | 41.13127 | null | CO_1961326979518217407977632 | 1961326979518217407977632018715864007065050835443718491626504004435440765692402682463932947531780795347338358225703407967399720380931677137828124492418747 | 1779146909400989487402311605661834017772344992963276172406674163972496902559838697107367316266862673319956725379781516520870050412789775651185991476863177 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.403556,
6.89529101,
2.31057002
],
[
4.472857,
2.40623198,
2.34884599
],
[
1.40399001,
7.03652699,
2.18147199
],
[
1.57910598,
2.300415,
2.30625098
],
[
2.91151598,
4.70634201,
0.26573498
],
[
2.90301501,
9.27894602,
4.61... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_732"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2186007145289488153355643 | 2186007145289488153355643423004887091697421935738048403223885747708959317367357910640056381867792754903806037436493855377466426650541737033321577260734330 | 2025-04-16T21:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.062192 | [
[
15.34752866,
42.57707965,
14.01592425
],
[
69.50800635,
28.98083062,
-11.05098414
],
[
-4.8486181,
-39.3076874,
-47.23338263
],
[
23.86529549,
-31.73652414,
-20.57031747
],
[
-15.23461502,
-27.86865175,
8.86294462
],
[
-17.0382618... | [] | null | null | null | null | null | null | 112.254147 | 40.053153 | null | CO_7762288653647572249469246 | 7762288653647572249469246592861943916859238567968821841229776548373938645361429256845098819293766799803046781486523997797774573219047686451008246327102589 | 6433972831531447810775280089985379287281950797087569315050073289266549649878325427185982972014808612339896720238549314967346857970994644422391805352823293 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.93332247,
4.65911543,
6.15376361
],
[
3.60862498,
6.79368702,
1.299745
],
[
2.11595646,
0.85666447,
6.11324662
],
[
3.794796,
2.86312002,
1.26286399
],
[
-1.89373255,
4.73968547,
5.96551664
],
[
-0.02209299,
6.75417399,
... | [
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_7736"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2186068168413481991013158 | 2186068168413481991013158387743878349852070245773861203613753630567275384520899773732049935576043646449535697155108366534214989188160402247340439480076053 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.493541 | [
[
-8.49020115,
22.98909594,
2.41717626
],
[
44.02010081,
-10.52724578,
53.09225691
],
[
10.59630665,
-45.94444867,
4.11442306
],
[
-44.28123896,
57.73324478,
31.9840683
],
[
30.0479039,
-17.09097223,
74.08231926
],
[
-34.87293027,
... | [] | null | null | null | null | null | null | 149.902742 | 57.3279 | null | CO_6502812051796815661716931 | 6502812051796815661716931025970590755980099581582417005123221239990222344119882814708895251127018828303971488190824348050872646430317884972090338379638859 | 3355338319005878851409759590011450823682274567023507221220384798995325967849259030165930379462527890249239899343544102122480770419881209793678760808158444 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81558102,
6.54575801,
1.27811001
],
[
3.61560398,
2.90588601,
1.12299202
],
[
0.01524999,
6.53173698,
1.18820301
],
[
0.03479801,
2.77088998,
1.11468002
],
[
5.64431822,
2.84656122,
3.50786582
],
[
5.82450021,
-1.06909579,
... | [
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_4765"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2192924439907036389622626 | 2192924439907036389622626861413765108523139075419400938373933709861644436307688719929960053273075116642320130225889845589833569308669812718636899132683367 | 2025-04-16T20:35:19 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.939764 | [
[
-19.01711114,
24.46412531,
53.89153178
],
[
16.9301826,
30.25748599,
-62.13155798
],
[
46.84581386,
5.83194534,
-46.72540701
],
[
-11.09804134,
43.69948701,
78.05177856
],
[
-9.30057228,
9.01158872,
-60.8425402
],
[
21.67044169,
... | [] | null | null | null | null | null | null | 91.513269 | 46.077042 | null | CO_5997821243190866798444252 | 5997821243190866798444252558922056797440749430039059651079842644226325806158451438105488596486311710197331807365080077157007941037281113240620628333495868 | 11524951114583214685502320736711184852483897139354815904617254498921827878096913053018579826658528740074301095147488167738477170805008978099834293704293585 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.834511,
3.187946,
3.42026201
],
[
3.30623299,
2.264353,
5.837183
],
[
4.30203599,
2.03117798,
1.51437601
],
[
0.92494802,
3.22670199,
7.72519303
],
[
2.03756102,
0.21751699,
1.360637
],
[
3.30658902,
5.29588701,
7.821638... | [
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_2634"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2194683472123555328790688 | 2194683472123555328790688643706215054022900743728915750392227224046103443448121849595115395982157828305854150082035806059646787533019243922616844270020081 | 2025-04-16T16:31:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.595026 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-8.77726767,
3.91020025,
-0.80868484
],
[
8.77726767,
-3.91020025,
0.80868484
],
[
8.79950889,
-3.87406408,
-0.84130177
],
[
-8.79950889,
3.87406408,
0.84130177
]
] | [] | null | null | null | null | null | null | 9.651296 | 6.431374 | null | CO_6492322773563641424737790 | 6492322773563641424737790944547654723618571801675678294047962306947405652598247567874883363853528321805932571168491340335107506307682122440461682196110736 | 7061961017229504235513245340377043161442990685337090331373905433864296435284099958319191891240458548518186956998266018045078224282539478286227128354600752 | [
[
3.10949711,
0,
0
],
[
1.19929021,
4.72220449,
0
],
[
-0.00000771,
-0.00006385,
4.91123051
]
] | [
[
2.15438968,
2.36107023,
2.45561531
],
[
0,
0,
0
],
[
1.78847096,
0.9202756,
0.95712652
],
[
2.52030835,
3.80186485,
3.95410411
],
[
0.36591545,
1.44076878,
3.41274282
],
[
0.83336693,
3.28137177,
1.49848781
]
] | [
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_1138"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2175854616747158622956468 | 2175854616747158622956468246457027811211367439355702898735528518747336151261910161331883695984200558683774005460622827801171748768472415271167884539009788 | 2025-04-16T20:35:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.276903 | [
[
0.01022169,
-0.01022169,
0
],
[
-0.01022169,
0.01022169,
0
],
[
-0.01654643,
-0.03023103,
-37.00540495
],
[
0.01654643,
0.03023103,
37.00540495
],
[
-0.03023103,
-0.01654643,
-37.00540495
],
[
0.03023103,
0.01654643,
37.00... | [] | null | null | null | null | null | null | 37.005421 | 24.675099 | null | CO_2729629014549399449475367 | 272962901454939944947536781761694304328629840428977794174746058872097246877369018554984145867443624832458518014351047021778042947429772743329642717941319 | 4408572193110364262233862607722821456613411118347336799124914168600321559900773595869388382995213676730239830396904691766801242036737388152762024416857984 | [
[
4.13412155,
0,
0
],
[
1.21293654,
3.95218243,
0
],
[
-2.67356635,
-1.97611879,
5.33778827
]
] | [
[
0.90957589,
2.96428833,
1.33444676
],
[
1.76391558,
-0.98822489,
4.00334072
],
[
0.30327737,
0.98804013,
0.86948194
],
[
2.37021391,
0.98802323,
4.46830553
],
[
-0.30324554,
-0.98801659,
3.53837591
],
[
2.97673681,
2.96407984,... | [
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_6479"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_2165227231574874159175835 | 2165227231574874159175835878695380772854992346693793994580023405585926315392054061230513699685041387904277703234406816706319474132411497527037901365503297 | 2025-04-16T17:47:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,891.920704 | [
[
-1.46705371,
7.21450416,
50.91838499
],
[
1.46705371,
-7.21450416,
-50.91838499
],
[
-1.41355967,
-7.21501492,
-50.93989178
],
[
1.41355967,
7.21501492,
50.93989178
],
[
-1.46792121,
7.14928446,
-50.93994076
],
[
1.46792121,
-... | [] | null | null | null | null | null | null | 85.271783 | 66.792967 | null | CO_1305892536974837237094488 | 13058925369748372370944889068046186449683247254809151896336867116432190428466072092744844458626654080605400204396282787531029155042667654978066981034125287 | 8262187254049262263657669779061075551130702817153015805230582603330144564717287567483140840370701998329817280746052451156282148955331593999626839260473819 | [
[
8.50117349,
0,
0
],
[
0.00002643,
3.0159398,
0
],
[
0,
0,
13.52465
]
] | [
[
3.08128197,
1.78724303,
5.0175488
],
[
5.4199176,
1.22869648,
8.5071016
],
[
7.33172371,
1.22869745,
1.74472237
],
[
1.16947592,
1.78724217,
11.77992815
],
[
3.0812691,
0.27927319,
1.7447766
],
[
5.41993053,
2.73666643,
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_4163"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |