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_8339831104483944043010594 | 8339831104483944043010594620530369745234835054551031723599766951099096106076670443956802567350628188544782770225742384426282231467075693209051966272674672 | 2025-04-16T19:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.988271 | [
[
-0.35623215,
0.98246682,
0.59039946
],
[
1.53062223,
-0.98962396,
0.2837851
],
[
0.20327831,
1.59656277,
0.09976075
],
[
-0.41778593,
0.9910512,
0.49494137
],
[
0.34185474,
-0.24909738,
-1.140353
],
[
-1.63026407,
-0.06678001,... | [] | null | null | null | null | null | null | 2.133946 | 1.231304 | null | CO_1062512514530018724612250 | 10625125145300187246122509312843162468090165245262217984175425389148138574752543269127315288838602232482603203720417292593054773157699886473851820036397050 | 3843628921021234330186734250341841417122224058848219539529277221375364829974172293412932589246964132703208452414720478417854847123356968800473696810680775 | [
[
5.1757525,
0.00001323,
0
],
[
0.00001429,
5.50856584,
0
],
[
0,
0,
9.2634589
]
] | [
[
1.85063741,
3.37194254,
3.38406214
],
[
3.35618164,
2.18180022,
5.77293268
],
[
4.55838341,
1.94409163,
1.41064698
],
[
0.86582921,
3.28879459,
7.94493155
],
[
1.99861095,
0.52755136,
1.2283687
],
[
3.18070241,
5.1576209,
... | [
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_2896"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8341783692742331108354784 | 8341783692742331108354784034258296906550557412691404772929884325099991001959203916537574842988571220294501760062984715407640585939223200004080671873011188 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.354635 | [
[
33.76872052,
-42.01474955,
-23.06542605
],
[
8.69042906,
39.9520005,
43.68534062
],
[
-32.12103572,
19.62702334,
-0.83365483
],
[
-19.9025808,
-17.33742521,
-9.57519911
],
[
-138.41968062,
60.23232705,
16.82814807
],
[
25.14724021... | [] | null | null | null | null | null | null | 151.891829 | 59.680457 | null | CO_8174689052123110695805624 | 8174689052123110695805624460072787093419023013403155579934379846950462705103751315399727062050610765118363019480771347692299011929454204120826743091137567 | 7800824060807220104674682687165779082119639317366895666615350434963387842650086470681010521365365991172298005856371079995986664602842289941249951845147355 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74469201,
6.58352602,
1.14702699
],
[
3.85931598,
2.57679401,
1.25703399
],
[
-0.020869,
6.73209502,
1.15876699
],
[
-0.00744499,
2.82202898,
1.28049999
],
[
5.77184522,
2.90097022,
3.77532582
],
[
5.65191921,
-0.59442877,
... | [
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_4695"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8341323937878447985523886 | 8341323937878447985523886367321471131582040157423144487940878076556725670319169085338332945219019463492333811236156553215608720495429707012214739776990933 | 2025-04-16T17:10:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.763712 | [
[
18.81164994,
-0.4086976,
30.61100353
],
[
25.67647745,
10.33725344,
-9.61847855
],
[
-20.19805673,
-24.77990473,
23.52163555
],
[
-21.69125568,
14.70674188,
-13.31095288
],
[
-7.3858793,
12.77958853,
27.46791592
],
[
-11.05030549,... | [] | null | null | null | null | null | null | 70.909466 | 33.210275 | null | CO_4838696992988476930161971 | 4838696992988476930161971011308357995373004774456234488046771391632574237229054060308524319265544513135141328037500811455210972129920015873506818872668842 | 9041565328083214505899370510333212659368590823978554643750945105282202813241365686924109674648318203720768751005565455067678875712931822442206461593858623 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81161298,
6.51553998,
1.22888102
],
[
3.75904298,
2.73336602,
1.190713
],
[
0.21916299,
6.77227201,
1.04089398
],
[
0.037687,
2.92739902,
1.14105702
],
[
5.70475624,
2.9142532,
3.47046882
],
[
6.01492422,
-0.81927079,
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_5554"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8326045310662150520698844 | 8326045310662150520698844922098202046586835344680854624943517481060714186269712956982507588185811708788289734496069972321486551593750060934134885613649232 | 2025-04-16T16:00:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.604002 | [
[
0.02921659,
-0.03270074,
-0.03947338
],
[
-0.02921659,
0.03270074,
0.03947338
],
[
0.01353086,
0.03531739,
1.09311376
],
[
-0.01353086,
-0.03531739,
-1.09311376
],
[
0.03533834,
0.01174688,
1.0237171
],
[
-0.03533834,
-0.01174... | [] | null | null | null | null | null | null | 1.093768 | 0.725721 | null | CO_1219732560432189865645816 | 1219732560432189865645816015195256490779381668493444308372375189590619330901939240964974520055303874535746886615542205268002504462484041419276342186755514 | 12321767376027070333666234183378429645400602649355846807119487587495782876016925504496218794765849228035157282770672877074697649003225597164472872351298557 | [
[
3.53803891,
0,
0
],
[
1.03804801,
3.38233287,
0
],
[
-2.28807539,
-1.69119003,
4.56815368
]
] | [
[
0.77842774,
2.53687932,
1.14203815
],
[
1.50958357,
-0.84573665,
3.42611485
],
[
0.25954901,
0.84557853,
0.74411478
],
[
2.02846214,
0.84556407,
3.82403822
],
[
-0.25952176,
-0.84555839,
3.02819148
],
[
2.5475329,
2.53670089,
... | [
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_6506"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8345005319749168276718429 | 8345005319749168276718429981897002894966569936738009645144393728696511754075882369002839972797098721641132725435788997531523094362703480058010883555736174 | 2025-04-17T18:37:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.388233 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-79.50045261,
-82.91890176
],
[
0,
79.50045261,
82.91890176
],
[
0,
79.52114089,
-83.02093629
],
[
0,
-79.52114089,
83.02093629
]
] | [] | null | null | null | null | null | null | 114.961244 | 76.611502 | null | CO_1155623659503194481995328 | 11556236595031944819953287451677241521028564536802424037132618983393121962968352733931267942224864343743428159405346533339221284412233369368296145411100316 | 11074236967833083838534518593809976109637155628532294427198594121840459887373798939783341878620712753562847716985142148883855075673092943954039194881245614 | [
[
3.35620696,
0,
0
],
[
0,
3.15520365,
0
],
[
0,
-0.00006214,
4.48740069
]
] | [
[
1.67810333,
1.57757085,
2.24370044
],
[
0,
0,
0
],
[
1.67810333,
0.61489065,
0.87452835
],
[
1.67810333,
2.54025105,
3.61287258
],
[
0,
0.96265539,
3.11822967
],
[
0,
2.19248631,
1.36917122
]
] | [
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_1553"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8345939882434657271927191 | 8345939882434657271927191330704341490600975132955018451681625754354315970654029681865131653557532894036386970593498985580673752932335014277330255638553187 | 2025-04-16T16:30:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.249316 | [
[
-6.50737113,
-3.06643585,
1.3282185
],
[
-7.43647669,
10.37769935,
-16.79047309
],
[
19.74213404,
15.1814358,
-10.67614159
],
[
1.56215479,
-11.39006822,
-16.23494339
],
[
7.17808825,
-3.64315723,
12.50366018
],
[
-48.91674891,
... | [] | null | null | null | null | null | null | 59.997678 | 27.729215 | null | CO_1102190327789361155164143 | 11021903277893611551641434094433735654328351896192969405565092036444175754877436783373591426342369048971843035077687301574624706126191229160588833462193409 | 11680870093799319350478405243187563455295587096626129290176510850242882380138494955548968534300891671268271268587488241534598312692934586159096415193295805 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78367301,
6.56492899,
1.25544202
],
[
3.78005402,
2.80097201,
1.22108
],
[
-0.03765498,
6.61968598,
1.19566499
],
[
-0.057845,
2.90800399,
1.15996098
],
[
5.67378122,
2.9639322,
3.55503383
],
[
6.0717532,
-0.87464279,
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_5563"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8345283027758999138232960 | 8345283027758999138232960070076048294126855913538752909329713123888031300405784892998912374251164060361450873030201898041525641761691633601965456908821686 | 2025-04-16T15:42:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,514.800785 | [
[
-37.42949441,
-38.47973472,
81.52599526
],
[
14.994431,
17.97710667,
-78.7047389
],
[
45.86753106,
-30.33541804,
-8.22475326
],
[
15.61799977,
44.36800736,
18.87371449
],
[
-0.09226755,
-42.0887218,
-27.3611379
],
[
-44.31431059,
... | [] | null | null | null | null | null | null | 111.187877 | 61.916886 | null | CO_1144228067368106057957119 | 11442280673681060579571198454005768120897252668755259860216041923579346189339698769203520619587348310963471998813839942564729336801671814230990039226963356 | 557465151789861707266134162609100681615810289258544312197597436900552023014110437151512703624686254613449430133757124066602903387510747757824095604071073 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.98519898,
3.21233001,
3.427618
],
[
3.28394198,
2.25670401,
5.82858102
],
[
4.24681597,
2.33292802,
1.47554001
],
[
0.82389199,
3.34306399,
7.77474201
],
[
1.96213199,
0.24582299,
1.48473902
],
[
3.314721,
5.174725,
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_2872"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8349295746136401038921151 | 8349295746136401038921151830909484960816083271508526363665457839072313448711872186745499861646552166799344435824247887881822791874638168935799697366240691 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.197721 | [
[
10.73856995,
30.08765701,
31.76793071
],
[
-0.77101666,
-15.00016797,
12.88624056
],
[
-12.10180488,
8.44271701,
-4.31922684
],
[
-1.40423351,
-54.2653735,
-8.3129772
],
[
22.64988587,
-30.10911482,
-2.24282774
],
[
13.95546871,
... | [] | null | null | null | null | null | null | 54.916375 | 29.434097 | null | CO_1154171327103789655567817 | 11541713271037896555678175947466530249238021059117675972764087778105030944625265696988210331722872306631059596694857410305023531166009087832267407708451792 | 10550235040120512193067380534576269944440476461004146684303532588118434381053225379631496855630730886564267031896862249149210283936775558490963185941437296 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42366299,
6.75323301,
2.253247
],
[
4.458384,
2.31368502,
2.33819598
],
[
1.50860301,
7.04526101,
2.34234399
],
[
1.453248,
2.49713098,
2.32702399
],
[
2.90425403,
4.67287801,
0.03073599
],
[
3.01498701,
9.21600599,
4.53... | [
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_299"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8347129811579484783088508 | 834712981157948478308850859068925679714863242043156010220393499640585208470826269731161627619534312941358235449890996631873886548957038246229360950702711 | 2025-04-16T18:52:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,901.216759 | [
[
-0.2023338,
0.58274544,
59.80769881
],
[
0.2023338,
-0.58274544,
-59.80769881
],
[
-0.20693035,
-0.5894827,
-59.78818607
],
[
0.20693035,
0.5894827,
59.78818607
],
[
-0.2023338,
0.58274544,
-59.80769881
],
[
0.2023338,
-0.5827... | [] | null | null | null | null | null | null | 81.737298 | 60.404823 | null | CO_5333785076204657445737472 | 5333785076204657445737472327208163127387654090588910055109562884621377921975480754503944250313154007272911699603296863070311210965201834218299745610356772 | 2733378559779500100772326607642471176660443525788533247602687595139629897299496387820186218973784065713202448835762259621018497481070270090866440006241237 | [
[
8.36789768,
0,
0
],
[
0.00002635,
3.378128,
0
],
[
0,
0,
12.95141928
]
] | [
[
3.03297617,
2.00187548,
4.8048842
],
[
5.3349481,
1.3762524,
8.1465352
],
[
7.21678219,
1.37625355,
1.67077375
],
[
1.15114207,
2.00187451,
11.28064576
],
[
3.03296311,
0.31281154,
1.67082568
],
[
5.33496116,
3.06531646,
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_4119"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8348139487543255333969785 | 8348139487543255333969785337363424350800255809501248325496088058225322680908852784123037893434788551727489238069932166892206279354122106185982465902189284 | 2025-04-16T17:49:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.892234 | [
[
17.55510188,
14.30494264,
14.93941883
],
[
-6.28746939,
-46.03489714,
8.62751824
],
[
-14.42346047,
-2.68952931,
1.81321792
],
[
-0.83718795,
-44.95690257,
8.29561933
],
[
-10.39475626,
-22.23181313,
4.06166372
],
[
-2.03409219,
... | [] | null | null | null | null | null | null | 55.994925 | 29.214667 | null | CO_3883502424704196453595135 | 3883502424704196453595135427893325441189416691533800135939715168526980467199724972487472939238865606146839747749492663653189059281742666755429417990133293 | 9880170506848979975880587844118068023632534057375475651429902886440734264117287025972428095928945944774788629876205813647254278416766374715387220139313253 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.40729601,
6.84459001,
2.28228401
],
[
4.48574998,
2.36084598,
2.33358102
],
[
1.48773898,
7.001071,
2.29689401
],
[
1.49657798,
2.43670201,
2.32259202
],
[
2.944244,
4.647784,
4.64191299
],
[
2.95940001,
9.22307601,
4.57... | [
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_88"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1746062693933557054779576 | 1746062693933557054779576939630257401592208583637369094196050590039783500310008202649716032059089175071801445184017541282584178424375780187977533967193546 | 2025-04-16T21:12:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.3133 | [
[
-7.40781276,
1.44170576,
-14.60484014
],
[
32.28193719,
20.32464845,
13.44640872
],
[
10.00676789,
-13.45854037,
42.93962973
],
[
-39.54613642,
-9.38648706,
0.22773753
],
[
-6.01268854,
-12.67921226,
-4.61538142
],
[
-105.25881539... | [] | null | null | null | null | null | null | 107.554795 | 41.574925 | null | CO_1244732551131872369848740 | 12447325511318723698487406981837342893873537986468047259548148695640432227379229844606788969016252700103085840005917685669083817057657963832415155420842876 | 9872126389935453303426597781566972118511562104624122311233627588766988337544302467695423084003778224195746903441639394352266320851450956597734118657700265 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.98650601,
6.62070401,
1.22051701
],
[
3.58193598,
2.73183501,
1.139875
],
[
0.005771,
6.760911,
1.00866698
],
[
-0.11832398,
2.92119997,
1.09248098
],
[
5.5746832,
2.91469924,
3.5076578
],
[
-1.15788877,
-0.8186498,
3.83... | [
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_5784"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1746256181775712051339279 | 174625618177571205133927972357712113131251480467114774746886739800455794251282285843147708674472697904388736185766328521726771953445333462618005357174962 | 2025-04-16T21:57:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.09898 | [
[
-12.45410525,
-7.20314912,
21.64431033
],
[
8.05391011,
23.66820887,
6.64749371
],
[
11.63919363,
-33.25348272,
-4.23357057
],
[
-4.17379396,
25.10063065,
12.42561629
],
[
-33.34243402,
-23.12911348,
2.08890137
],
[
9.42357455,
... | [] | null | null | null | null | null | null | 43.799509 | 25.821948 | null | CO_1245501352254111079793745 | 12455013522541110797937450434777186821190571359274071856475726470821018418682251821984673312616529549507247152627820405025046920889274084354848459008080757 | 5592894250256706509332086171260723364523188918099083995175906732014145317481578572752343114404133235632869675479643661033162463866983662878406568686754205 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.455668,
6.93957198,
2.23023303
],
[
4.44681598,
2.26312599,
2.286633
],
[
1.493369,
7.01071399,
2.39644501
],
[
1.46402199,
2.30585002,
2.29614099
],
[
2.99116499,
4.65637498,
4.63643098
],
[
2.97308099,
0.035138,
4.6461... | [
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_73"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1752517794749652405679212 | 1752517794749652405679212568082348848868030731574490426121128894457093627355694944795622103328513531347659152313354434090040265057281327563676691527022521 | 2025-04-16T21:56:50 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,921.894885 | [
[
14.02575409,
-7.67242118,
49.31759657
],
[
-14.02575409,
7.67242118,
-49.31759657
],
[
14.01020115,
7.67491864,
-49.34027862
],
[
-14.01020115,
-7.67491864,
49.34027862
],
[
14.02527816,
-7.60397583,
-49.33408694
],
[
-14.02527816... | [] | null | null | null | null | null | null | 60.771286 | 57.442068 | null | CO_1297151229007602658701612 | 12971512290076026587016122474450334041075856989751338488885260565741055177197994686487280654930914570317321808400785271673192917000508577450486051993062948 | 2225567160096919652395378880544755224214537927210418700206097332430538890320852062922113206642394349852017107811631791999764460616930572162654992800806423 | [
[
7.56953835,
0,
0
],
[
0.00002856,
4.83376652,
0
],
[
0,
0,
11.56079696
]
] | [
[
2.74361029,
2.86448554,
4.28897324
],
[
4.82595613,
1.96928092,
7.27182385
],
[
6.52824923,
1.96928254,
1.49137912
],
[
1.04131725,
2.8644841,
10.06941803
],
[
2.74359625,
0.44760235,
1.49142549
],
[
4.82597016,
4.38616424,
... | [
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_3868"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1753815718067651475825097 | 1753815718067651475825097245023109361606367804643041145490112639735530460547345263866286425240365154680585284922010325781721525718166336697589544760136196 | 2025-04-16T21:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.54438 | [
[
-10.83689639,
-7.40159305,
-17.16618287
],
[
-3.59118158,
5.63942723,
2.94709923
],
[
14.14277448,
-31.17189251,
5.14318462
],
[
7.50257124,
21.99762487,
-14.29060006
],
[
-11.73554017,
-23.09427883,
13.83660829
],
[
10.27169087,
... | [] | null | null | null | null | null | null | 34.614409 | 18.109862 | null | CO_1681024529766167294672546 | 1681024529766167294672546315900075222659886833324947503861293300713326675280522433761091748959181723104303445844370142310342779054544744373477796398627912 | 1964450519549051548000761932472942518178440083507732668267272482692919030631102866713038279894057746821641028350019075394857071537195490799516341570917416 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.84200998,
6.64695099,
1.215425
],
[
3.860233,
2.83838998,
1.25852998
],
[
-0.043742,
6.73648598,
1.25093099
],
[
-0.01716,
2.87198099,
1.14586301
],
[
5.65016224,
2.91830522,
3.64158182
],
[
5.67881724,
-0.97288179,
3.66... | [
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_6136"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1751553714065755734736868 | 1751553714065755734736868161908867581476774747002274425792753082044711284136637216489082007965273479250314142798099339833944142723012362837288068408734771 | 2025-04-16T18:34:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.381806 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-19.24235094,
6.67854326,
4.57035991
],
[
19.24235094,
-6.67854326,
-4.57035991
],
[
19.24013322,
-6.67725589,
4.56832395
],
[
-19.24013322,
6.67725589,
-4.56832395
]
] | [] | null | null | null | null | null | null | 20.874846 | 13.915597 | null | CO_1116521120326354463480493 | 11165211203263544634804938855235665009799039714198852653465903720412560650288681627697609432504773038271491082674156502427529919449383008417456584299690508 | 7389782228871642355266993481080759128412633125673927360450567079096356885652950820830933041646648862744002668726989819048803704868789746930395229473974383 | [
[
3.02633397,
0,
0
],
[
0.93897252,
4.64791442,
0
],
[
-0.00000625,
-0.00006209,
4.76593821
]
] | [
[
1.98265006,
2.32392617,
2.38296921
],
[
0,
0,
0
],
[
1.69615763,
0.90579801,
0.92881122
],
[
2.2691425,
3.74205433,
3.83712721
],
[
0.28648987,
1.41810301,
3.31178129
],
[
0.65247638,
3.22974921,
1.45415714
]
] | [
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_1344"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1754168466418427497672957 | 1754168466418427497672957555216854660180203406543609478161627681312715898638138771482609480709395627142233799169240828052638580047460892929610136601737844 | 2025-04-16T17:18:32 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.042276 | [
[
-0.068438,
-0.23184427,
190.56875497
],
[
0.068438,
0.23184427,
-190.56875497
],
[
0.05233267,
0.08988193,
-33.99555545
],
[
-0.05233267,
-0.08988193,
33.99555545
],
[
-0.01732304,
-0.00332333,
18.22786911
],
[
0.01732304,
0.0... | [] | null | null | null | null | null | null | 190.568908 | 80.930833 | null | CO_5742130067965220135535701 | 5742130067965220135535701367753471285995210570197718509607233895248453512790742713362846993069868103984052010771856911861551769282258318797089829024078721 | 3327076478536377275014899422607891954932093763292677759234112668609342168152924456659522042106544482885903709329442024535773113187682192383174715569701448 | [
[
3.9952073,
0,
0
],
[
-0.00000744,
3.26880579,
0
],
[
-1.99763031,
-1.63444025,
4.6820686
]
] | [
[
-0.0001734,
2.45172617,
1.17051728
],
[
1.99774295,
-0.81736083,
3.51155148
],
[
0.00004121,
0.81719457,
0.76267077
],
[
1.99752824,
0.81717067,
3.91939803
],
[
-0.00001933,
-0.81718713,
3.10370497
],
[
1.99758867,
2.45155237,... | [
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_6987"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1754795452907569506443933 | 1754795452907569506443933932169022316802130450394408743538625850864265267887497545456704771043133299700074752513946325550496777007779641830070155347123869 | 2025-04-16T15:45:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.881644 | [
[
-42.69180557,
24.2942615,
8.90206126
],
[
-15.98979193,
-23.35624937,
-2.03474282
],
[
21.74663167,
40.19594867,
13.86302619
],
[
-13.85642879,
-67.37488811,
-16.46531852
],
[
-18.70424225,
1.01446088,
-24.33672214
],
[
-21.409240... | [] | null | null | null | null | null | null | 79.363509 | 45.536712 | null | CO_1956661178670074326185440 | 1956661178670074326185440781850065801584063053276048899699685124202993404060326775665650751156822712911803313703542320108834451557896251090031259964077694 | 9617258295080643194522651297584339273212483436563481592649277968456925733258626548598131058298734284977873439037178646686850723323983224601651520804600969 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.92940302,
6.75844101,
1.16493799
],
[
3.91208602,
2.968148,
1.20975502
],
[
0.00594901,
6.55258302,
1.17809599
],
[
0.088485,
2.80961898,
1.32064702
],
[
5.68732821,
2.62873223,
3.68212982
],
[
5.7053242,
-1.03990177,
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_5116"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1758387002322900728702047 | 175838700232290072870204716017908573368710406815712961160261694586638211026815750988717735685771204660491494862626420717794686100378108697239979597221777 | 2025-04-16T21:13:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.048276 | [
[
-9.28696441,
9.10040016,
-22.6867007
],
[
-13.22207859,
-7.96535039,
-17.68770351
],
[
-15.14401253,
-15.05259833,
33.22602916
],
[
27.8343839,
23.81227737,
6.02994137
],
[
21.88294112,
-18.45921678,
47.80855814
],
[
58.00212783,
... | [] | null | null | null | null | null | null | 82.702257 | 45.932961 | null | CO_1062649644937779044740871 | 10626496449377790447408710812403891756411248747909659106569228082989974633944310075365527158884476615882164483845818385387571111788054879810966030897447287 | 4408534582873370936406592768945570527842108245291621190134502629391953362694267825057305890319132380459619594843967806883971008222012195675645999441377984 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.75437601,
6.52183401,
1.27801
],
[
3.75501499,
2.79623397,
1.26664099
],
[
0.05878799,
6.74870399,
1.15392899
],
[
-0.04276699,
2.93331999,
1.1423
],
[
5.73295324,
3.01950322,
3.57005182
],
[
5.71143424,
-0.92661979,
3.5... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4678"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1761270889877613770574732 | 1761270889877613770574732439257828228569521217753724345486447158202076144258404515620376305425771210471707210141091666139966973601782478062839731663880589 | 2025-04-16T15:45:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.028501 | [
[
13.92231327,
-60.03188226,
4.70506035
],
[
20.99474298,
51.14685723,
33.08479417
],
[
-0.63904471,
3.37429541,
-11.10701076
],
[
-31.39503322,
2.13306926,
9.67232907
],
[
-9.12776991,
-21.53933043,
-33.65666022
],
[
-24.5164928,
... | [] | null | null | null | null | null | null | 79.837476 | 42.378729 | null | CO_1244366654768603607677335 | 12443666547686036076773350732716888842586248304927006637936358726424165862887303810826860331721964078012298996446821195237843107486610866589629882819064898 | 8973112442713785088305480492001822111388084110800889228367374231180417450180405043893609884620642179943533925771883212024502086637262390411910370219688011 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74461999,
6.59789001,
1.25988901
],
[
3.737214,
2.73729199,
1.17788802
],
[
0.078771,
6.73167798,
1.30060999
],
[
0.02561699,
2.958337,
1.08105901
],
[
5.70445524,
3.10600222,
3.63100384
],
[
5.73941121,
-0.86907076,
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_4680"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1761982130835383733179954 | 1761982130835383733179954759440091837217338531355338956722982584863774215155053338174474116734501888473206591697386177298571761490713029528052018014810360 | 2025-04-16T18:45:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.496722 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
7.50208144,
-11.29268629,
-13.86426458
],
[
-7.50208144,
11.29268629,
13.86426458
],
[
-7.49923377,
11.30341873,
-13.8624455
],
[
7.49923377,
-11.30341873,
13.8624455
]
] | [] | null | null | null | null | null | null | 19.395184 | 12.928839 | null | CO_5601212237343085676799962 | 5601212237343085676799962436920043478520304531728505381626449470777042693580419103501628823304246439420241261619953655510788269852456290132407899168374576 | 4230466474039542345102184785797859435409430872407173885462769600396188293168740152718507870054282136767837984656100919795512047471557320733015511132030196 | [
[
3.1834053,
0,
0
],
[
0.74400332,
4.93211857,
0
],
[
-0.00000467,
-0.00006475,
5.00208581
]
] | [
[
1.96370168,
2.46602682,
2.50104285
],
[
0,
0,
0
],
[
1.73669688,
0.96118459,
0.97483281
],
[
2.19070648,
3.97086905,
4.02725282
],
[
0.22700277,
1.504816,
3.47587673
],
[
0.51699542,
3.42723774,
1.52620891
]
] | [
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_1446"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1763593341916695128919311 | 1763593341916695128919311570102313221711800642038099736562713943105582250099126056521628947764795592560524836559078208794834293110198660322587130353046249 | 2025-04-16T18:32:22 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,948.83679 | [
[
30.11430594,
-75.92305387,
28.64117973
],
[
-30.11430594,
75.92305387,
-28.64117973
],
[
-68.4246525,
-13.51691097,
21.08824185
],
[
68.4246525,
13.51691097,
-21.08824185
],
[
30.11430594,
-75.92305387,
-28.64117973
],
[
-30.11430... | [] | null | null | null | null | null | null | 86.553444 | 55.989278 | null | CO_9656750249715898141321937 | 9656750249715898141321937967496784485662368418534954741837600730018234080784524857561753057642464040215554357212147970850611138361923755958510156808990358 | 1074419819875859348206806194121848547986909292791572440179632305306568350584267684869677485599086477411078375686163487078381340101368571415583990696073615 | [
[
5.51713356,
0,
0
],
[
1.99412225,
5.52292258,
0
],
[
0,
0,
10.03392084
]
] | [
[
3.18141064,
3.27287872,
3.72251308
],
[
4.32984537,
2.25004371,
6.31140787
],
[
5.57057945,
2.25004559,
1.29440733
],
[
1.94067659,
3.272877,
8.73951373
],
[
2.18434965,
0.51141757,
1.29444756
],
[
5.32690638,
5.01150496,
... | [
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_3617"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1763094751730404704001089 | 1763094751730404704001089918784662246307644786382890734442966133906678409043840954768922285132348086866119412883721612354465745556825670424916950931640068 | 2025-04-16T17:03:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.332488 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-5.67854387,
-7.47764316
],
[
0,
5.67854387,
7.47764316
],
[
0,
5.68598102,
-7.46949254
],
[
0,
-5.68598102,
7.46949254
]
] | [] | null | null | null | null | null | null | 9.389409 | 6.258944 | null | CO_2724116888445115068040922 | 2724116888445115068040922929327250366132415301040195873018914564910814840330827696029256767107625380824991129488325851119150233451573382312794040062458977 | 3781096322595317519789575310645267053736543551443506897836301292045229218044670094343807107620586346965268705412252096106416071464157209501476768983061185 | [
[
3.41109278,
0,
0
],
[
0,
4.83565504,
0
],
[
0,
-0.00006614,
5.10292014
]
] | [
[
1.70554639,
2.41779427,
2.55146007
],
[
0,
0,
0
],
[
1.70554639,
0.94238498,
0.99448397
],
[
1.70554639,
3.89320351,
4.10843611
],
[
0,
1.47538249,
3.54594507
],
[
0,
3.36020606,
1.55697501
]
] | [
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_1716"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8352190492033699677424675 | 8352190492033699677424675267801102587093422549376770526751878868030061096450653734477565405492314724315054084896419023027682065882476887874762235085617395 | 2025-04-16T18:31:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.069826 | [
[
1.43392603,
-22.51505264,
46.60122214
],
[
18.24729777,
-18.59290251,
7.36409277
],
[
-16.40014072,
-54.31539728,
-53.52019432
],
[
-84.56593593,
13.48411907,
15.95172484
],
[
-6.43150986,
19.27242116,
-16.21991509
],
[
51.8751822... | [] | null | null | null | null | null | null | 106.90696 | 53.279424 | null | CO_4159892167958063395811958 | 4159892167958063395811958329446532206726365064369682657504204038509976276310196020945831585043062302552997180641674384223355252402826604439254941813562977 | 5222429686489149169834135180520057404964441011564438334128996338745280574562510206048387893954736380870340487207454251236507993550096910821386299712847112 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.70785401,
3.54687598,
3.27296801
],
[
3.75641101,
2.252984,
6.01070001
],
[
4.41361698,
2.48275599,
1.56456398
],
[
1.53897,
2.72977799,
7.89312399
],
[
1.68757599,
0.737658,
1.34393601
],
[
3.08051302,
5.47233402,
7.829... | [
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_2046"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8353618795448628061925492 | 8353618795448628061925492403406500301731105014493849071718212188523100316395289811044119537152283366277892418048219156757568804457543256402423491034384114 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.740664 | [
[
0.04717638,
-0.04301331,
-0.00879445
],
[
-0.04717638,
0.04301331,
0.00879445
],
[
0.02366166,
0.06132276,
29.73262815
],
[
-0.02366166,
-0.06132276,
-29.73262815
],
[
0.06202944,
0.02261919,
29.73387362
],
[
-0.06202944,
-0.0... | [] | null | null | null | null | null | null | 29.733947 | 19.843697 | null | CO_7758225847863133522277232 | 7758225847863133522277232297006922735738178354275015429844080936296659541617912799756576584407260379970052287281515976545098012501786034435612328121441102 | 3323998339197350372445789109547418595173615295848774756188228470124537387310754967689689518601628981227107465926281904707806846749793163751051883405008098 | [
[
3.44946965,
0,
0
],
[
0.84909255,
3.34333407,
0
],
[
-2.14931251,
-1.67169147,
4.4376348
]
] | [
[
0.6367074,
2.50762859,
1.10940863
],
[
1.51254245,
-0.83598586,
3.32822589
],
[
0.21230931,
0.83582876,
0.7228544
],
[
1.93694039,
0.8358139,
3.71478012
],
[
-0.21228466,
-0.83580959,
2.94167165
],
[
2.36153435,
2.50745219,
... | [
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_6703"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8353361139145037309077109 | 8353361139145037309077109582721587137980593360444568671944790374476540194498440141953930911141346198692271810614565385794063833940679200421374130527821073 | 2025-04-17T18:06:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,912.257093 | [
[
-0.69216106,
-1.16654015,
65.06508444
],
[
0.69216106,
1.16654015,
-65.06508444
],
[
-0.67918966,
1.18781591,
-65.09801621
],
[
0.67918966,
-1.18781591,
65.09801621
],
[
-0.69216106,
-1.16654015,
-65.06508444
],
[
0.69216106,
... | [] | null | null | null | null | null | null | 81.344088 | 62.07113 | null | CO_8500640959103752500536396 | 8500640959103752500536396240817403167553098716478607873726463159817438282990758333709801517026901563400471724137275564364996377171977479373310097601781417 | 5291283623703172912912183696845974769223799561519721758242833119134555781665856203697106355729871972800456490628243172496964625535215697729950180235431270 | [
[
7.97065909,
0,
0
],
[
0.0000261,
3.63565345,
0
],
[
0,
0,
12.13072016
]
] | [
[
2.88899589,
2.15448488,
4.50041066
],
[
5.08168895,
1.48116863,
7.63030967
],
[
6.87418901,
1.48116986,
1.56490099
],
[
1.09649583,
2.15448376,
10.56581946
],
[
2.88898302,
0.33665822,
1.56494965
],
[
5.08170183,
3.29899535,
... | [
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_4268"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8355655935619371491678249 | 8355655935619371491678249149215271905132203079513324961791883885619598657041529008965221383990187715483293907929477172312323433309608377882707211680262361 | 2025-04-16T20:33:59 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,970.278377 | [
[
-0.31279896,
-0.40655688,
582.23165705
],
[
0.31279896,
0.40655688,
-582.23165705
],
[
0.26174659,
0.33735615,
-391.32751168
],
[
-0.26174659,
-0.33735615,
391.32751168
],
[
-0.05335391,
0.00319734,
-54.051335
],
[
0.05335391,
... | [] | null | null | null | null | null | null | 582.231883 | 342.536996 | null | CO_1265100698715926731660684 | 12651006987159267316606842882128206385173379150493132154275057497254958872811568814759627818093387484387130514220675856897053267751805298423253339853714875 | 11653174284244620144653716420451995246164291755171053646602522647710157774984612347756438427648236400643585041692444323791545599569872394945713851534161524 | [
[
5.16657662,
0,
0
],
[
-0.00000732,
2.78200314,
0
],
[
-2.583317,
-1.39106417,
5.57371181
]
] | [
[
-0.00022114,
2.08659821,
1.39342773
],
[
2.58347306,
-0.69565908,
4.18028363
],
[
0.00005484,
0.69548989,
0.90791204
],
[
2.58319697,
0.69544914,
4.66579943
],
[
-0.0000211,
-0.69550875,
3.69476795
],
[
2.5832728,
2.08644777,
... | [
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_6849"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8356085277852494991962945 | 8356085277852494991962945454051939080482054518280204557141965574017919181705374748809390810702200540992807479147863049000725439753772346329244558333182948 | 2025-04-16T17:15:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.80136 | [
[
27.67900226,
-7.48109928,
9.8426269
],
[
-34.98503247,
-10.88750086,
-17.22574968
],
[
-22.74998949,
2.01308228,
13.04850641
],
[
34.47962451,
-1.94528784,
-9.01482089
],
[
-27.90407417,
22.78405461,
37.53087832
],
[
16.36776162,
... | [] | null | null | null | null | null | null | 89.217183 | 40.215761 | null | CO_1256620874070994339919306 | 12566208740709943399193060522171044568796021228999281546875725963331357222047298248300757839948676696028329195697422866195213200133598682446268849835387439 | 11910904635816769464830043145732918472600186490362106084844279645463024353933746195072325023187369529311121797730866254974659084708022964038477503811225287 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46667801,
7.12452499,
2.20448702
],
[
4.53006101,
2.23473701,
2.37864798
],
[
1.40921399,
7.06645498,
2.23515199
],
[
1.43191199,
2.26049202,
2.35978001
],
[
3.03979902,
4.33310298,
0.14213198
],
[
2.94428898,
0.00120398,
... | [
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_701"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8356790212779616049131148 | 8356790212779616049131148309395616936874009095191499613079142763880739597568104893200681280079096122643288965438149974798918053276918161672442780301748129 | 2025-04-16T18:55:31 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,983.412643 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-45.88360863,
-14.05283677
],
[
0,
45.88360863,
14.05283677
],
[
0,
45.88184561,
-14.10939509
],
[
0,
-45.88184561,
14.10939509
]
] | [] | null | null | null | null | null | null | 48.002279 | 31.99655 | null | CO_1603460826001221038269389 | 1603460826001221038269389575133719490448595270058675754993789813442058130383881826643112252612082754655810164080733152500965514627644010333311308432252996 | 12438602528998928675994037143729034976403592904416545113482059799705330205363670028496191314424769410735211645937387189980317753443438355910290914782082535 | [
[
3.92509307,
0,
0
],
[
0,
2.63572813,
0
],
[
0,
-0.00008447,
5.2296197
]
] | [
[
1.96254653,
1.31782178,
2.61480975
],
[
0,
0,
0
],
[
1.96254653,
0.51364812,
1.01917584
],
[
1.96254653,
2.12199549,
4.21044366
],
[
0,
0.80414016,
3.63398658
],
[
0,
1.8315034,
1.59563286
]
] | [
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_1770"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8356999959921248460545541 | 835699995992124846054554143032629345180506676836883458972666470932925428622324162594171265932898023008206280063275323563322889764747024105576826003748795 | 2025-04-16T19:57:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,036.594513 | [
[
-1.23711206,
29.48877821,
8.24613407
],
[
9.37771357,
-15.11475376,
32.55447936
],
[
8.09115842,
-13.03389825,
-50.59355941
],
[
16.95014324,
-21.10315804,
-14.8916408
],
[
0.44562427,
-13.38114003,
34.45896454
],
[
-10.14765293,
... | [] | null | null | null | null | null | null | 80.270244 | 37.08827 | null | CO_1308471263121970895760000 | 13084712631219708957600007803812558191125233564782921058137628921625260655376131903711316933110829609456224540541668753514973811983702693766535445066897396 | 12387171456318881327393968886877991927109901569200610545179894630411879038737060366880947966781864125199173439340444345147527858533876646915438018316461299 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.89204844,
4.70207346,
6.13288963
],
[
3.86810202,
6.74838199,
1.216049
],
[
1.93082745,
0.82428543,
6.21096365
],
[
3.71871502,
2.81629598,
1.274234
],
[
-1.89910253,
4.69250646,
5.91944964
],
[
0.07738302,
6.61214298,
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_7703"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8362085229548058685734948 | 8362085229548058685734948351198927965367049815146818468875969335820021667920147149506674128330858390202923330186924964340774607869356531324990636004403423 | 2025-04-16T17:30:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,040.270569 | [
[
-0.95238953,
-5.40317526,
4.50352412
],
[
-0.95264831,
-5.39707447,
4.4853616
],
[
4.50935198,
4.78387405,
1.28544982
],
[
4.5060077,
4.76771239,
1.30796398
],
[
0.98837849,
-0.55956651,
1.34332354
],
[
0.98835754,
-0.55564154... | [] | null | null | null | null | null | null | 7.500678 | 3.68767 | null | CO_1155710945262056958609729 | 11557109452620569586097296234862397326858953360646952668641874681962297572779532646717941752377518984793379736876908983124268099756673784058714580416683058 | 6409524499821961898696899260431249375283488473876420029177821942243079941022078900821068382702610485686817881420050645122268049794902485699136347930013234 | [
[
7.60629642,
-0.00000847,
-0.00005503
],
[
-0.00000847,
7.60629642,
-0.00005503
],
[
-3.80314186,
-3.80314186,
9.70738094
]
] | [
[
1.89574235,
4.82786526,
6.07621544
],
[
3.79731133,
6.72952948,
1.22258913
],
[
1.90361536,
0.87469005,
6.08060848
],
[
3.80519546,
2.77635167,
1.22683034
],
[
-1.89509253,
4.74802318,
6.06260121
],
[
0.00647672,
6.649593,
... | [
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_7742"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8365976172376900294631108 | 8365976172376900294631108389944978048016206696526407948215247898543121392277650123898630966825815176354009000137600330270958445922248716594300653959109252 | 2025-04-16T21:26:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,914.70679 | [
[
-3.80876736,
2.00207691,
56.88825614
],
[
3.80876736,
-2.00207691,
-56.88825614
],
[
-3.78365071,
-2.01388665,
-56.8632301
],
[
3.78365071,
2.01388665,
56.8632301
],
[
-3.80876736,
2.00207691,
-56.88825614
],
[
3.80876736,
-2.... | [] | null | null | null | null | null | null | 89.073283 | 58.358222 | null | CO_1092270312197997666495867 | 10922703121979976664958678977888749631750509970090839629177514585207565833956452661452459109593020314594125063756972999467603143170085571550645093055723854 | 6465769511881765916808920258352047328423368630666346176044954766052736494550283280268868644410394824756113400734877394562949241592468255319533335601450924 | [
[
7.75327748,
0,
0
],
[
0.00002539,
3.53649927,
0
],
[
0,
0,
11.79988234
]
] | [
[
2.8102051,
2.09572621,
4.37767219
],
[
4.94309743,
1.44077312,
7.42221032
],
[
6.68671113,
1.44077432,
1.52222187
],
[
1.0665914,
2.09572511,
10.27766075
],
[
2.81019257,
0.32747663,
1.52226921
],
[
4.94310996,
3.20902275,
... | [
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_4270"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8363462760381495136901389 | 8363462760381495136901389842002979837661684086284266833430475524492639032724456516393619841898083351255969441352798020408519118510588080416872771006649181 | 2025-04-16T21:12:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.439919 | [
[
-54.95579249,
-39.11773016,
46.58382236
],
[
15.98269058,
48.7537274,
0.75924883
],
[
88.1041764,
-26.28644571,
10.00559235
],
[
1.9502131,
-8.38809668,
42.34490639
],
[
-51.53145235,
8.5311366,
-20.24999047
],
[
-20.68926224,
... | [] | null | null | null | null | null | null | 92.484783 | 47.236274 | null | CO_6350868405338196496766660 | 6350868405338196496766660943405616335150603113013878875857036086732046449580204578289873429861056524375766593219763805534974670445236276933499849823375847 | 5840116035827834841950136754651536602678533470770613076919378346636855003960547565022465901351948687266153375523816596469162132301558015380038900889994708 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.90829499,
6.63106101,
1.19295502
],
[
3.81785003,
2.6411,
1.27651899
],
[
-0.10771599,
6.72426198,
1.072522
],
[
-0.11522898,
2.87464799,
1.15763302
],
[
5.72198323,
2.88510823,
3.7085228
],
[
5.81657922,
-0.86118777,
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_6289"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8366451868715855307549223 | 8366451868715855307549223507219843423866164843379344655068905861566485349671516722062208365199766992871785239715672698027876063205050560583227298259647435 | 2025-04-16T16:50:03 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.033716 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-15.96680892,
-11.02243913
],
[
0,
15.96680892,
11.02243913
],
[
0,
15.95462829,
-11.0347316
],
[
0,
-15.95462829,
11.0347316
]
] | [] | null | null | null | null | null | null | 19.401885 | 12.933579 | null | CO_1261052591266059381105632 | 12610525912660593811056328207178323860456898900794804220955614722294653695294804856666189848223267301165098999765613018258124558352574625802130063149515184 | 3242387393161954766205818105778309893248682483917272567361721148145903350895796831649578003053202823102891125331139683540166495516448973346085399654375934 | [
[
3.48897191,
0,
0
],
[
0,
3.64446394,
0
],
[
0,
-0.0000637,
4.74539533
]
] | [
[
1.7444858,
1.82220007,
2.37269761
],
[
0,
0,
0
],
[
1.7444858,
0.71023992,
0.92480763
],
[
1.7444858,
2.93416022,
3.82058754
],
[
0,
1.11193466,
3.29750629
],
[
0,
2.53246547,
1.44788894
]
] | [
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_1481"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8364558687814760266616812 | 8364558687814760266616812509696793118159110863931570958600829588600026800140980611423980004204050628620245506365282621231664184797814586147896269087097074 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,899.905272 | [
[
-8.4937272,
-53.099435,
11.88175647
],
[
8.4937272,
53.099435,
-11.88175647
],
[
1.60987675,
-30.05357802,
3.60089251
],
[
-1.60987675,
30.05357802,
-3.60089251
],
[
-8.4937272,
-53.099435,
-11.88175647
],
[
8.4937272,
53.0994... | [] | null | null | null | null | null | null | 101.319932 | 63.665061 | null | CO_1054134073521915432905631 | 10541340735219154329056314353035811652229720653504812295608467779619996521462852799600354129741823734108178944648512300773836459470989852970145024144093032 | 10183234661455708706214380748941461259924973572823845724446711397682734493124091507159494081915909053154735197360243460806427841580027459078584836256835776 | [
[
6.78256129,
0,
0
],
[
2.77645343,
6.66339851,
0
],
[
0,
0,
12.39952597
]
] | [
[
4.10367603,
3.94872391,
4.6001357
],
[
5.4553388,
2.71467479,
7.79939041
],
[
6.98065171,
2.71467705,
1.59957779
],
[
2.57836317,
3.94872191,
10.79994839
],
[
2.71544945,
0.61702463,
1.5996275
],
[
6.84356542,
6.04637427,
... | [
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_3215"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8370394258881772325337654 | 8370394258881772325337654252693787467869881682831132996321187383469433119548539560643938942294298544321932574910416007116534578554244843467468456504333345 | 2025-04-16T21:44:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,917.070903 | [
[
-1.40566074,
-62.865879,
16.61545272
],
[
1.40566074,
62.865879,
-16.61545272
],
[
-12.62376634,
-30.00373601,
6.32241615
],
[
12.62376634,
30.00373601,
-6.32241615
],
[
-1.40566074,
-62.865879,
-16.61545272
],
[
1.40566074,
6... | [] | null | null | null | null | null | null | 101.458064 | 66.311703 | null | CO_1896964124502486254792198 | 189696412450248625479219805744176938511871771371962743508308187818103080669369324541496776562578902256896109572536882449904897582079327774935247298341882 | 6910837521199128027010369142105201855009278818222716015119972204129259402092530647584127162575124565049632176318945586678767610831548146467985081823713621 | [
[
6.38669195,
0,
0
],
[
2.61440362,
6.2744842,
0
],
[
0,
0,
11.67581823
]
] | [
[
3.86416187,
3.71825364,
4.33164529
],
[
5.13693381,
2.55623073,
7.34417307
],
[
6.57322068,
2.55623287,
1.50621722
],
[
2.42787505,
3.71825176,
10.16960121
],
[
2.55696018,
0.58101152,
1.50626402
],
[
6.44413553,
5.69347305,
... | [
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_3264"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8371233697899002220355864 | 8371233697899002220355864733142377840451191283448430485509518009028085819430225673116993619824905930463728508143339521358909098950598878653917390683539077 | 2025-04-16T21:43:25 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.099211 | [
[
-24.11239175,
-0.70284425,
14.38466574
],
[
-26.74588057,
22.97338218,
-37.5369372
],
[
-29.43880342,
7.68639286,
3.27937611
],
[
33.97586067,
34.47090707,
20.86356886
],
[
14.94691883,
-9.55907256,
-36.58352616
],
[
20.40005474,
... | [] | null | null | null | null | null | null | 67.772199 | 34.887305 | null | CO_9745101261677166370934391 | 9745101261677166370934391219079809387387061173109338781689479293852571493800618540450926070654094169112328475802917799325399633666465599715385965459970958 | 13175149670782385540362880589195786460906419972675459537657646813025565142739313449421539883052531688336029658426178677045596365712209650383164497056889166 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.86366099,
3.23471199,
3.55155502
],
[
3.43702502,
2.171868,
5.82012497
],
[
4.400947,
2.08437098,
1.383276
],
[
0.84393198,
3.37334299,
7.75749797
],
[
1.98234899,
0.32291301,
1.41436903
],
[
3.24727402,
5.15551301,
7.98... | [
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_2745"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8375165702751778751358167 | 8375165702751778751358167878485628567861553907086430660748521487032075570377836670347967265554336830752072864204505044318897741294055850419427195508631885 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,058.215952 | [
[
-74.56599674,
-43.88346264,
-11.96301892
],
[
-189.44089744,
36.88457824,
-24.73812274
],
[
-72.01803086,
-25.34918217,
-44.97079044
],
[
-56.41179892,
18.68261654,
-2.69881357
],
[
-225.96359064,
440.43402218,
287.70557899
],
[
1... | [] | null | null | null | null | null | null | 572.552332 | 119.128289 | null | CO_7203864589619961241346927 | 7203864589619961241346927319622335615525472310124789816482742557710572165215935278909910270090699765790463789350904989436016951359585449057382355662868132 | 4995006731272983530744996429343401742014707303801236897936324140675061330184653856266137601610018013559315151599130200695195776116030978064872275953562744 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
4.11945402,
6.72505998,
1.53293098
],
[
4.20501298,
2.73354901,
1.94447599
],
[
0.24796801,
6.33667801,
1.07199399
],
[
0.292728,
2.374038,
0.39241202
],
[
-1.32446176,
2.4608282,
3.68431479
],
[
-0.66272878,
1.26743624,
2... | [
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_5686"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8372430671107326957503087 | 8372430671107326957503087210893329024262971980092491263438008445359777892553381666459715730352238601792761117034798051525097765486710152313345627818051361 | 2025-04-16T22:03:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.676157 | [
[
-21.68324492,
-59.74986727,
1.25261602
],
[
-27.38113364,
57.71660747,
32.29595078
],
[
18.3028207,
33.89839747,
-8.36323881
],
[
45.85339148,
-41.90028268,
19.41123542
],
[
13.83503411,
42.68613853,
7.71167061
],
[
39.09969363,
... | [] | null | null | null | null | null | null | 107.264075 | 51.509318 | null | CO_8233187304199738981331697 | 8233187304199738981331697947851211102884703384565539430150272600493120818255852314970632358702547752634421687986214967818713288568453635612874851030968620 | 1675692563890246457737450362438183280762483192992876083474676843622318234913848744103671643112639866781682140878356551544111162884956513844927333810820606 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.94437498,
6.70302398,
1.14393098
],
[
3.78951401,
2.710877,
1.15453501
],
[
-0.00180201,
6.62741598,
1.16155301
],
[
-0.14550199,
2.91505501,
1.34627598
],
[
5.63770424,
2.74733223,
3.69831381
],
[
5.67901325,
-0.89077677,
... | [
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_5236"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8373826377154947113909878 | 8373826377154947113909878257063256938744454330505320592960454114248585803674481612653646418578475930927857614399223624758777538730552590835316990383415835 | 2025-04-16T19:04:33 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,984.7418 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.08941954,
40.60540874
],
[
0,
-1.08941954,
-40.60540874
],
[
0,
-1.08940566,
40.61133484
],
[
0,
1.08940566,
-40.61133484
]
] | [] | null | null | null | null | null | null | 40.625944 | 27.081988 | null | CO_4674813229014115491314762 | 4674813229014115491314762871679393388156676079680058496602964075731302458368277174353075577893752982238908174368148975360254981673778723410298467707111568 | 2797594235898830145090970393248926651982553109480441495759956979013130151329769131088645425960452551666146275844421757266907670250775851191291131235422738 | [
[
4.08826792,
0,
0
],
[
0,
3.44922466,
0
],
[
0,
-0.00007791,
5.41479506
]
] | [
[
2.04413385,
1.72457332,
2.7073977
],
[
0,
0,
0
],
[
2.04413385,
0.67218789,
1.05526386
],
[
2.04413385,
2.7769588,
4.35953148
],
[
0,
1.05235438,
3.76266259
],
[
0,
2.39679225,
1.6521328
]
] | [
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_1865"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8373171057056372070817096 | 8373171057056372070817096041453221119920069575697329903787744614148360592770124130001698039517968715649150008381861702419249590317936718485231923365623227 | 2025-04-16T17:15:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,891.411432 | [
[
4.26590776,
-3.04284413,
66.04747425
],
[
-4.26590776,
3.04284413,
-66.04747425
],
[
4.72735056,
3.02890754,
-66.05962686
],
[
-4.72735056,
-3.02890754,
66.05962686
],
[
4.26590776,
-3.04284413,
-66.04747425
],
[
-4.26590776,
... | [] | null | null | null | null | null | null | 73.627512 | 63.139632 | null | CO_5511740541246707852108177 | 5511740541246707852108177616478208889498288779417894758487484400923164413655047670909360727312636624259274043078034738154189153800259772492946869910829259 | 8854206248410671495295610983889092623417972644453019062843138181325853873487129458024002774325869409437207821726424597188684740147687710863416549260324229 | [
[
8.93076076,
0,
0
],
[
0.00002812,
3.60535634,
0
],
[
0,
0,
13.82259098
]
] | [
[
3.23698802,
2.13653078,
5.12808269
],
[
5.69380111,
1.46882543,
8.69450842
],
[
7.70221597,
1.46882666,
1.78315764
],
[
1.22857316,
2.13652974,
12.03943359
],
[
3.23697408,
0.33385267,
1.78321306
],
[
5.69381505,
3.27150367,
... | [
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_4147"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8376203127537926672860142 | 8376203127537926672860142741989634999741767123158961726871548603130560170249751630252857196886592440788124300488814532407963294642045597561123395542792509 | 2025-04-16T18:13:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,892.40187 | [
[
-4.89350654,
9.75550149,
43.13598165
],
[
4.89350654,
-9.75550149,
-43.13598165
],
[
-4.88888904,
-9.75089786,
-43.13725487
],
[
4.88888904,
9.75089786,
43.13725487
],
[
-4.90591113,
9.72771213,
-43.15280074
],
[
4.90591113,
-... | [] | null | null | null | null | null | null | 112.256179 | 77.992124 | null | CO_1119604971585001840839256 | 11196049715850018408392563027871449809175603470938618265774158584303533318925672493713630420960689925420683312140450189636724918138085920435116069032713912 | 12078595136646384738310507417995258452872889936058343394091447207355966451994940606874238082091404821377042149447152366812342951633360508916765193396517099 | [
[
8.19062834,
0,
0
],
[
0.00002546,
2.90576848,
0
],
[
0,
0,
13.03059886
]
] | [
[
2.96872372,
1.72195561,
4.83425935
],
[
5.22192974,
1.18381259,
8.1963399
],
[
7.06389818,
1.18381352,
1.68098821
],
[
1.12675534,
1.72195479,
11.34961114
],
[
2.96871133,
0.26907143,
1.68104047
],
[
5.2219422,
2.63669688,
... | [
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_4167"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8376589409056190644776879 | 8376589409056190644776879091846614522250942425266739701357186242453181367378687812157244847943778706025182639139573338918882213871397839969142812234230591 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.414253 | [
[
-33.68288248,
-15.1420046,
-16.475953
],
[
0.86063954,
14.632245,
12.56492716
],
[
27.4113927,
52.25495712,
9.24272659
],
[
49.86815883,
-35.7015967,
-28.92531477
],
[
-35.09375556,
-19.35849703,
32.23726562
],
[
14.74473877,
... | [] | null | null | null | null | null | null | 132.197711 | 48.227913 | null | CO_1083869441825506571627565 | 10838694418255065716275652241971455911404753052340605988362911827293719501715191830303996991501729727864836596555853822227883897783712796651228078074682055 | 12826815818036174519008003416425257599896222496969616648403495225877859244975827366053265388004700589688634859363612679558107216550831825614786256693202351 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.91449901,
6.69246399,
1.212067
],
[
3.733973,
2.896199,
1.15964299
],
[
0.05216301,
6.28665499,
1.38506599
],
[
-0.06912399,
2.81640102,
1.10811298
],
[
5.78908222,
2.92822422,
3.48726379
],
[
5.54582224,
-1.0772538,
3.7... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_5158"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8376497574882783968448629 | 8376497574882783968448629584548966401912467523905762185909399017480086553845932137022502216170498143496716911085662849686654909038840345585242744999798254 | 2025-04-16T15:43:08 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.108104 | [
[
18.76233965,
19.89295369,
4.66707734
],
[
27.93373866,
5.78348867,
-5.58444309
],
[
-26.16904028,
17.9912672,
-6.69352259
],
[
-28.99940566,
5.72898725,
-3.39030985
],
[
24.76193815,
-18.89936285,
-14.389997
],
[
23.49868084,
... | [] | null | null | null | null | null | null | 52.839617 | 25.704541 | null | CO_7003512730612483277316425 | 7003512730612483277316425513167158895662168126927996101025094126273269430381340662325469477996993888835535825225914495659066401651557106561271755002497723 | 2128944817634378812177958156976507148868129190023423832594912200930104955763214353909005355294107307928836311932504148008464571500758817681250334377632825 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.506748,
6.99688198,
2.23643302
],
[
4.4282,
2.27716703,
2.35947901
],
[
1.47809102,
6.98307099,
2.26001401
],
[
1.49772899,
2.31932102,
2.32326302
],
[
2.91404502,
4.54109298,
0.11024
],
[
2.99586101,
0.073515,
0.0164540... | [
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_806"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1768052612940961970362493 | 1768052612940961970362493589159606897954349327853243857651787063983808090033139585929206116854024598266205410406367412964869331406916746039386057175193315 | 2025-04-16T18:48:00 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,076.635715 | [
[
-4.92937659,
22.00369083,
49.59842215
],
[
-9.75527073,
-16.69706483,
-9.84167532
],
[
5.76312938,
-9.83197147,
23.37667179
],
[
15.19297289,
-14.18987385,
6.72483799
],
[
7.70741665,
-13.33407576,
-8.78056297
],
[
-9.14173452,
... | [] | null | null | null | null | null | null | 54.483618 | 27.847916 | null | CO_6910518384961381896865883 | 6910518384961381896865883511935046961807220052785788952507272975873634816737551345763629726593968195860461333859745564950143350644369959010456410622997935 | 376400927134955290529055339131158796696663282017778389368525361365831809726765200132606094552198127968066151793348444226486084642363415559853440807485409 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.78491001,
6.51425498,
1.06917702
],
[
3.78298402,
2.856108,
1.21782201
],
[
0.01512902,
6.725082,
1.11642398
],
[
-0.04447899,
2.94446202,
1.21958301
],
[
5.73059824,
2.8739962,
3.65434283
],
[
5.79997824,
-0.94442777,
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_5780"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1771539872927235335381337 | 1771539872927235335381337001856006797439733723604072606818191193245369380041191929453069282362508189763705037736326007021866776982630085775107365125130485 | 2025-04-16T17:07:20 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,973.073718 | [
[
-0.2375603,
-0.3089159,
483.46705255
],
[
0.2375603,
0.3089159,
-483.46705255
],
[
0.20329246,
0.31521969,
-313.28468866
],
[
-0.20329246,
-0.31521969,
313.28468866
],
[
-0.06185447,
0.00302237,
-58.48551824
],
[
0.06185447,
-... | [] | null | null | null | null | null | null | 483.46721 | 285.079225 | null | CO_3706805385779072957451119 | 3706805385779072957451119605742313328784210204274011595434758895000281981103778792777903885288726409369970722627707287528904667817337374610167950622870892 | 1773941399264517505357442982157288167339859978811898120998898000481153665641551904674147793880579017997769357246523281983439539301569725767508161024704370 | [
[
5.3148994,
0,
0
],
[
-0.00000753,
2.86186926,
0
],
[
-2.65747921,
-1.43099902,
5.73372267
]
] | [
[
-0.00022749,
2.14650056,
1.43343044
],
[
2.65763975,
-0.71563015,
4.30029178
],
[
0.00005642,
0.71545611,
0.93397651
],
[
2.65735573,
0.71541418,
4.79974583
],
[
-0.0000217,
-0.71547551,
3.80083784
],
[
2.65743374,
2.1463458,
... | [
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_6848"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1774067706586632909893176 | 1774067706586632909893176457379909864394315966199483853262762924309178248052618904809681609948865829656405757194699438919675727202748857135814658538939028 | 2025-04-16T17:57:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.057013 | [
[
28.92661601,
-8.94945424,
-17.92166755
],
[
5.32303936,
12.38796879,
25.20140584
],
[
-20.46558955,
5.56959683,
-11.49026272
],
[
-6.93391641,
-0.52402517,
15.06440834
],
[
-16.21035817,
-8.66622889,
15.63602242
],
[
-3.70440326,
... | [] | null | null | null | null | null | null | 61.231396 | 27.662952 | null | CO_8671977103302105901315736 | 8671977103302105901315736078202792141131898007831619841862842483600970028879623340235940854957490753487298690014049675690406778552069248737377647362496000 | 45135514995775323694159086198143929202779461974600405272944897154426317159629702043571543061080566854600343422829686453006882243713166705486926509673333 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.764322,
6.63772002,
1.28877198
],
[
3.78941098,
2.86461902,
1.11214701
],
[
-0.01503303,
6.57629,
1.22667499
],
[
-0.02896102,
2.83171298,
1.13838298
],
[
5.6383682,
2.91496124,
3.62690583
],
[
5.72922825,
-0.96010576,
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_6048"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1774467729541303793453452 | 1774467729541303793453452919404432213696097084411116034680734995773125930704660619040482592803758700292339187469861719586013748155803143930972423382187195 | 2025-04-16T15:43:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,035.506016 | [
[
-15.90278543,
5.82245836,
-4.50539898
],
[
-10.55378287,
37.15838655,
-23.04867663
],
[
1.79725953,
-6.45038586,
-8.66287073
],
[
-1.06193114,
-29.34354125,
-10.49058497
],
[
34.25672163,
32.16120163,
-25.14342708
],
[
61.02274461... | [] | null | null | null | null | null | null | 74.346617 | 39.319443 | null | CO_2491662370682169683771652 | 2491662370682169683771652713054725514905388389587659737093203329719192613316343477282454874655179559889997326409407635142318535978060960166367204874860222 | 1609945204959196906746976966291943761685163462882971885195126087856207935568698672016255869442492848113800111618258267714515075106534840782336035415108107 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-3.79573973,
-3.79573973,
9.71340985
]
] | [
[
1.93730542,
4.90467543,
6.13446261
],
[
3.81165003,
6.78139699,
1.22012399
],
[
1.90850844,
0.84682246,
6.08825263
],
[
3.70682398,
2.94111699,
1.30730398
],
[
-1.89445455,
4.52545547,
6.1689066
],
[
-0.17954201,
6.60800301,
... | [
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_7739"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1774821720650667503481079 | 1774821720650667503481079405628697330434479619900292539525093027954495994316749016303575622536553449293043832356020446248940228465037083594901003741259489 | 2025-04-16T16:46:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.195145 | [
[
-14.79748424,
-30.61181525,
5.76414382
],
[
-10.76363789,
21.93670783,
-3.60569205
],
[
6.90949908,
-8.97492791,
25.89070508
],
[
20.44723819,
7.89511426,
39.05650508
],
[
1.04390142,
39.21286606,
18.83708851
],
[
18.82620232,
... | [] | null | null | null | null | null | null | 93.027177 | 40.385461 | null | CO_1032585694140148996659608 | 10325856941401489966596083985341229026811911943086140740692441294882448512836726010291072767968506631507533853066822775631871181620496718976726072535525834 | 3365331330241887612723425492873242255497069871056986175257555348150060911986904468740328934634374668788720708090388767070220280343444544972843044649601983 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.840855,
6.58309803,
1.18784798
],
[
3.81879302,
2.63686198,
1.19047799
],
[
-0.05489097,
6.72979898,
1.16528302
],
[
-0.03552102,
2.84524298,
1.20723799
],
[
5.65499124,
2.8757392,
3.6237368
],
[
5.66792624,
-0.74554878,
... | [
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_5292"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1777011548619411518555223 | 1777011548619411518555223707523524587690720825688426022904538746372714901794045270707001372534104941637627818448034213410583801627964156375812174347144526 | 2025-04-16T18:49:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.379766 | [
[
-51.38690139,
14.80456437,
35.8229271
],
[
-11.71347364,
-41.19187615,
10.44816623
],
[
25.94388429,
-0.12898442,
-10.80280324
],
[
6.57096087,
14.80648141,
20.37118808
],
[
-1.43077767,
-36.90714137,
7.36979492
],
[
32.05246466,
... | [] | null | null | null | null | null | null | 90.365524 | 42.963566 | null | CO_4536053948124727973579779 | 4536053948124727973579779055870236824281479295151627603147221362782488545412351002133435278496540433792403341554608390568405773931498318416530515626826856 | 8850101521823164194903750898638310764630934142185204037915057321884984148363561300820690797456836538140651099904382248216561517841595932047754155062746151 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.762316,
6.75074498,
1.05378098
],
[
3.85737798,
3.05206498,
1.14097399
],
[
-0.14966101,
6.59703999,
1.396523
],
[
0.06445199,
2.83948897,
1.22243501
],
[
5.67833024,
2.97376421,
3.5509318
],
[
5.67066024,
-1.11277779,
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_5520"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1778594641039504704676107 | 177859464103950470467610756468563747384725637383546009784827310433499709693886692313527761425984631654398676798524283926930463319739616768089459249127732 | 2025-04-16T16:07:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.292331 | [
[
45.76237619,
-31.6674845,
-11.49946996
],
[
6.30784282,
30.44964709,
-25.30951994
],
[
-59.3569324,
9.01651426,
0.26897394
],
[
-9.76353347,
-4.89673871,
43.42399268
],
[
19.33074278,
11.42306311,
-6.92786459
],
[
11.88474373,
... | [] | null | null | null | null | null | null | 60.038449 | 30.611289 | null | CO_1094913851451557618289381 | 10949138514515576182893816041965062697412628062967370975317040520728946473672432309199053506234964571280735074335601999422903838948885485123502045121874946 | 9172480808124649418399600870221166087926450538100158812993966887311765040538273100641482633817165999473475621968099309516108635402821883439686371445374585 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.64931501,
6.75567701,
1.30031302
],
[
3.82184002,
2.92045002,
1.22742399
],
[
0.10794798,
6.54339899,
1.16675302
],
[
0.04893201,
2.75294002,
1.09714298
],
[
5.71804224,
2.75193422,
3.5929978
],
[
5.68447123,
-1.07467576,
... | [
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_5309"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8378296602629892157318397 | 8378296602629892157318397448229895186096483347870384534217695451353075721838653909013735027519875112673941082825226251436219014425025480652598784909624271 | 2025-04-16T21:30:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,945.592183 | [
[
9.77976479,
-4.44758839,
7.26538864
],
[
-9.77976479,
4.44758839,
-7.26538864
],
[
9.8188602,
4.4479171,
-7.25038836
],
[
-9.8188602,
-4.4479171,
7.25038836
],
[
9.77499327,
-4.69942133,
-7.3038405
],
[
-9.77499327,
4.69942133... | [] | null | null | null | null | null | null | 34.795761 | 24.891779 | null | CO_3813235777788264735781852 | 3813235777788264735781852231826311688883099498461692935973659256235658015618469425669305452397139066183309194843605843216708894670855739036794475980819639 | 2295103268703727572575065377287551925811508116881865591454521783425474148489347648249048048623797962610541532349725042187253322617710185060875134415514910 | [
[
6.51756628,
0,
0
],
[
0.00002754,
5.12709765,
0
],
[
0,
0,
10.37696956
]
] | [
[
2.36232064,
3.03831336,
3.84978169
],
[
4.15527324,
2.08878446,
6.52718792
],
[
5.62099122,
2.08878625,
1.33866165
],
[
0.89660266,
3.03831181,
9.03830808
],
[
2.36230699,
0.47476465,
1.33870326
],
[
4.15528689,
4.65233335,
... | [
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_3921"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8377918105042818609030861 | 8377918105042818609030861967042946834185853274652115244556124961436872642882732566646990114355537782545389596770572312562101315724605198403234692643944640 | 2025-04-16T18:10:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -39,033.864255 | [
[
-24.56225582,
-1.62521255,
14.82181747
],
[
5.33375058,
12.64001861,
5.82313702
],
[
17.75633035,
-2.33194694,
13.54220259
],
[
24.001661,
-21.23457706,
35.81486736
],
[
-11.92139774,
8.48719266,
-5.32476021
],
[
-9.26452699,
... | [] | null | null | null | null | null | null | 91.171877 | 32.309413 | null | CO_8367950501936404566566367 | 8367950501936404566566367644042126230565453952366978881069504658644627243984111541262694617694920845177437677333144016491723735109394769950376924072535131 | 7956721962779792467175485637776868435486007687152835834806220591502585106109497525194786218318180034176297368409119851693359571456459354364163951830100569 | [
[
5.93200024,
0,
0
],
[
0,
9.29399984,
0
],
[
0,
0,
9.29399984
]
] | [
[
4.46961198,
7.073408,
6.90956499
],
[
4.46070302,
6.802794,
2.31618797
],
[
4.44484701,
2.27256398,
6.952511
],
[
4.32066901,
2.62541101,
2.10555998
],
[
1.44761199,
6.91241201,
7.01061498
],
[
1.51616701,
6.99469098,
2.17... | [
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_7378"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1780369461115432070911014 | 1780369461115432070911014529125423100462598059139994144545693267641859632687041728862557739597434416301283894155111947524323975773416087951980015611518066 | 2025-04-16T15:23:14 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,816.909372 | [
[
-2.63446843,
-1.6331814,
4949.79589607
],
[
2.63446843,
1.6331814,
-4949.79589607
],
[
2.64859386,
1.62171452,
-4780.23160889
],
[
-2.64859386,
-1.62171452,
4780.23160889
],
[
-0.02226925,
0.02850311,
-0.70335501
],
[
0.02226925,
... | [] | null | null | null | null | null | null | 4,949.796867 | 3,243.577923 | null | CO_1334276245014351253693342 | 1334276245014351253693342208159027738754160704644871638791524093832168755443615855278520392170339937327737258109442683167619133239969453609721406780882348 | 7117287564836089800413106232089907055890031853570322956186341390214336026373308039009855209730516953221522049685809633278501295887403266777543604318553014 | [
[
5.19129731,
0,
0
],
[
-0.00000642,
1.73043244,
0
],
[
-2.59568169,
-0.86532882,
5.88911137
]
] | [
[
-0.00022217,
1.29786559,
1.47227748
],
[
2.59583122,
-0.43276202,
4.41683302
],
[
0.00005481,
0.43258935,
0.95928796
],
[
2.5955541,
0.43251417,
4.92982259
],
[
-0.00002381,
-0.43266203,
3.9038435
],
[
2.59563263,
1.2977655,
... | [
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_6912"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1779359563116056398078883 | 1779359563116056398078883683430763685846498486422001050287651911949588736852924677469394366296012231791740152082722645346968661913645508520574383188019171 | 2025-04-16T16:50:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,516.07439 | [
[
6.81504183,
-32.13529422,
60.93890769
],
[
31.21999925,
28.06002943,
-58.97358221
],
[
12.95931729,
-23.49623889,
-78.09732443
],
[
2.07457294,
21.27950061,
23.86234306
],
[
8.37159951,
-4.32341739,
-72.0027299
],
[
-32.11395532,
... | [] | null | null | null | null | null | null | 113.619055 | 52.016091 | null | CO_1323984993699175006802867 | 1323984993699175006802867124747511884515835446544022988952568127298141321352562041980894691128294642969966334836556954547879038233722971671580423592216313 | 11399188850160068959569156672506742769747604364755228818926901588546894585162995662329245505033565974049632545465538786394470352041537071866873325860377778 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.85488898,
3.30320599,
3.426294
],
[
3.33020398,
2.20305099,
5.79581002
],
[
4.336016,
2.13016899,
1.60260399
],
[
0.79839798,
3.30756001,
7.76289198
],
[
1.88312,
0.22633599,
1.35208899
],
[
3.34301801,
5.15685299,
7.878... | [
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_2538"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1779680511583516422915691 | 1779680511583516422915691490732986568294399739950847756545689204265953908712159984576306721695295174229004584956124532788051137048254614372651050081923899 | 2025-04-16T20:31:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,946.581721 | [
[
-1.75591809,
25.54242083,
-30.23981329
],
[
1.75591809,
-25.54242083,
30.23981329
],
[
-1.6613558,
-25.52531494,
30.3306185
],
[
1.6613558,
25.52531494,
-30.3306185
],
[
-1.75377709,
25.48272123,
30.30710405
],
[
1.75377709,
-... | [] | null | null | null | null | null | null | 73.830248 | 46.747717 | null | CO_1040568032378792566949741 | 10405680323787925669497415375173257084416048978459699971855532490574985519560294584043786914041956898409372020589821863279516623616791407663161451036608791 | 11427321430494937923213358898338091795304179701263330757443953940987207563281232380151832322987274446777579780185768793416576557307890896224672167517497398 | [
[
4.73581354,
0,
0
],
[
0.00002596,
5.04033774,
0
],
[
0,
0,
8.4760649
]
] | [
[
1.71652001,
2.98689948,
3.14455968
],
[
3.01931949,
2.05343831,
5.33150546
],
[
4.08434388,
2.05344004,
1.09343902
],
[
0.65149562,
2.98689794,
7.38262622
],
[
1.71650713,
0.46673071,
1.09347301
],
[
3.01933237,
4.57360722,
... | [
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_4641"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1781637683806325844852796 | 1781637683806325844852796916317031408621560447988638240614649185409304499912693244945463501768438640619636749611912845345011069839769406505288934397615942 | 2025-04-16T17:54:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,071.877385 | [
[
-17.22095014,
18.77091042,
17.86291953
],
[
-10.9700085,
-2.32052196,
-15.83477411
],
[
21.91739101,
-0.00803171,
57.08930964
],
[
-27.27689526,
-14.02066066,
3.9480083
],
[
-53.50716714,
10.54291764,
24.45937474
],
[
38.99199913,... | [] | null | null | null | null | null | null | 104.243881 | 56.389924 | null | CO_7356362124983286599492330 | 7356362124983286599492330331361993588884704988627893534747847708652926248263408709662023724716305506351363029976368604470443360041184819348384512850035477 | 2266288068711962458530054690956470913069188948974810576652496357512199021269586580834784319433935836522596538289151319239045202058641715130478565489173833 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.49849101,
3.20227199,
3.59071302
],
[
4.26749199,
2.50529502,
5.90891901
],
[
4.10477898,
2.04709102,
1.429899
],
[
1.20393698,
3.20439998,
8.14376599
],
[
1.59602298,
0.42419198,
1.18624802
],
[
3.30401399,
5.17311598,
... | [
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_2439"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1785833527889378003898428 | 1785833527889378003898428530438244065008901821105757035463399717151888658082731821941453752804569402655012821212797219899602304261219047462098167676607901 | 2025-04-16T17:10:24 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,891.667738 | [
[
-38.64749972,
29.45821112,
-62.28943028
],
[
38.64749972,
-29.45821112,
62.28943028
],
[
-38.517438,
-29.4571828,
62.37979494
],
[
38.517438,
29.4571828,
-62.37979494
],
[
-38.63093234,
29.24632041,
62.29788186
],
[
38.63093234,
... | [] | null | null | null | null | null | null | 275.557002 | 158.385156 | null | CO_1089377876452845402115008 | 10893778764528454021150082551101624818392312540728426376079677017959119602858631214180206754663486338263747755311319407311213084819698899961677685387066635 | 3116605167382228254679649082935235834106841313193528159320727142788187003783802879361222952902181923294809756767373767060740540726347511202317889756109327 | [
[
6.66636942,
0,
0
],
[
0.00002183,
3.04072834,
0
],
[
0,
0,
10.14569322
]
] | [
[
2.41625111,
1.80193281,
3.76397983
],
[
4.25013985,
1.23879558,
6.38171354
],
[
5.74932172,
1.23879661,
1.30882628
],
[
0.91706924,
1.80193187,
8.83686719
],
[
2.41624034,
0.28156869,
1.30886698
],
[
4.25015062,
2.75915975,
... | [
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_4241"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1783925832626748540834745 | 1783925832626748540834745338124320152183775742182273138043929603865614652584497811656544190275385666629492282862247254812283062209961319421727883529244890 | 2025-04-16T16:29:01 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.373113 | [
[
-6.96930372,
26.17015975,
6.01046373
],
[
29.88467259,
-5.8577899,
-5.97844845
],
[
12.91668167,
47.46756382,
7.95708765
],
[
-5.78545469,
-44.65575253,
15.70110226
],
[
-24.09367657,
7.75398431,
-20.88774808
],
[
-3.21040613,
... | [] | null | null | null | null | null | null | 100.825702 | 49.307254 | null | CO_1188345094734106603186785 | 11883450947341066031867854232660690497687840865302265537582729888373120858585686271898324449651819530652293288041347851050421817160048621226319875616007360 | 5074702249503073389396195523975248975981706677624203912151738048484091551114754202295354590261334285992482489893925471222366007030581394403472587601695810 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76890399,
6.69894001,
1.12626202
],
[
3.75018598,
2.85145801,
1.28324298
],
[
0.00481498,
6.55659498,
1.16525402
],
[
0.059461,
2.761296,
1.18937
],
[
5.69526624,
2.82119622,
3.7494128
],
[
5.63719523,
-0.95229478,
3.430... | [
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_6326"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1786244141752639482085105 | 1786244141752639482085105983997130850568912799649351842255966476307591684280090258502660342006174984461387230609794742561286826638940524902574667654843943 | 2025-04-16T18:14:35 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,985.416413 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-59.83524353,
35.70024647,
32.74097341
],
[
59.83524353,
-35.70024647,
-32.74097341
],
[
59.8131419,
-35.70324081,
32.74157505
],
[
-59.8131419,
35.70324081,
-32.74157505
]
] | [] | null | null | null | null | null | null | 76.985293 | 51.318351 | null | CO_5712283168022381367690319 | 5712283168022381367690319908309830598296891376393659247049672975243003830625037222552918486371463622640093507505847003465448646129393299950276389334243455 | 8854372846140628204468512398829336036418438460439445301994684770221023166630302242458318283080129690223847191978308087526334886855741544662507070494065153 | [
[
3.11700754,
0,
0
],
[
2.0918479,
4.41321781,
0
],
[
-0.00001367,
-0.00006563,
5.01884346
]
] | [
[
2.60442078,
2.20657611,
2.50942162
],
[
0,
0,
0
],
[
1.96617138,
0.86005842,
0.97809864
],
[
3.24267013,
3.55309382,
4.0407446
],
[
0.63824369,
1.34649121,
3.4875213
],
[
1.45359042,
3.06666089,
1.53132194
]
] | [
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_1284"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1796762661492992851216602 | 1796762661492992851216602133020098916410966591411191343814679590342721436306890471908284908220738113707364966142644921837748782325975419668823493913616168 | 2025-04-16T18:21:55 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.192704 | [
[
10.03504705,
13.21184983,
38.54359712
],
[
6.81642009,
-8.06200469,
-13.40095373
],
[
-3.83292563,
25.10673824,
1.5951075
],
[
-2.90333026,
-22.1903389,
7.49914288
],
[
17.79644728,
-12.31296823,
1.08785244
],
[
-8.27814228,
1... | [] | null | null | null | null | null | null | 71.435415 | 29.138342 | null | CO_1496165899504731946727819 | 149616589950473194672781998529224887303911612006409480379294440663241823569372981875333353399735841226568426203385182954359771084303708496451792917957522 | 8648277071716718931771286706331464408011166489220362658405460783449507218053667639588545652131952684225487486046703406001609591177524172378143004618542690 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.73140702,
6.69312302,
1.26452698
],
[
3.76000301,
2.96442402,
1.21689902
],
[
0.05101798,
6.52069602,
1.182906
],
[
0.03762598,
2.80160697,
1.11438199
],
[
5.70101024,
2.83010322,
3.54039282
],
[
5.71150722,
-1.04599477,
... | [
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_4930"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1799273017574978609132326 | 1799273017574978609132326749929551548176479663059996586304147848676827179096329886844880988391035149655964564493150786832640891115995571237128001053662495 | 2025-04-16T17:45:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,979.959084 | [
[
0.10599434,
-0.10150963,
0.00380606
],
[
-0.10599434,
0.10150963,
-0.00380606
],
[
0.03779417,
0.17672026,
104.29232111
],
[
-0.03779417,
-0.17672026,
-104.29232111
],
[
0.17679727,
0.03666081,
104.26762405
],
[
-0.17679727,
-... | [] | null | null | null | null | null | null | 104.292478 | 69.569023 | null | CO_6262977635269114802880637 | 6262977635269114802880637688773271806751533493162134493495449002724294395921204270953691688701009229546676043379978878566587774803611663358083424773707592 | 11351607818067283366002991294502632272499417292062093202544319586795458976796590799946469412592911592469016336636689377426898215320977147239094239588035271 | [
[
3.30873894,
0,
0
],
[
-0.00000737,
3.30873894,
0
],
[
-1.65439542,
-1.6543991,
4.22268677
]
] | [
[
-0.00014571,
2.48167953,
1.05567158
],
[
1.65448177,
-0.82733978,
3.16701491
],
[
0.00003305,
0.82717911,
0.68784112
],
[
1.65430292,
0.82716054,
3.53484541
],
[
-0.00001869,
-0.82716475,
2.79918446
],
[
1.65435461,
2.48150436... | [
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_7196"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1799412642212357439336750 | 1799412642212357439336750883517770010200045514464085237329135507237840961100667193505364695493170527725745942890926752731006729495518297991870943867329059 | 2025-04-16T17:42:29 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,958.718517 | [
[
26.1109358,
-50.49649232,
-18.2026262
],
[
-45.79872217,
32.91204078,
4.65925542
],
[
-64.38718215,
-9.77399979,
18.25432919
],
[
26.94145615,
22.69849629,
49.71767469
],
[
17.39529866,
-27.7746141,
-64.59923395
],
[
42.15152786,
... | [] | null | null | null | null | null | null | 104.934234 | 53.252727 | null | CO_1137472966739696955347316 | 11374729667396969553473166396054116712769626005093886516514666020049875882577857958810770321350581185612026808576121810482188161929255962973450497261948138 | 3689581782947958089332813644962644478585325664524541010686127154118831726385211649976930144730062121957852847074499327264351502624220654829635516225355284 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.926343,
6.61627199,
1.24675102
],
[
3.658014,
2.599743,
1.386955
],
[
0.25820299,
6.77042402,
1.071753
],
[
-0.158809,
2.86250797,
1.05413399
],
[
5.74337924,
3.0939002,
3.6683928
],
[
5.7209842,
-0.80849177,
3.56515683
... | [
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_5195"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1799096238294841150805186 | 1799096238294841150805186325093726842492124916838653448306574700738168915136621783779027336303861192987362916855451061931286978836211618574639266824681784 | 2025-04-16T15:14:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,074.146502 | [
[
35.66270401,
-14.24279401,
-24.95978751
],
[
8.35204459,
21.00770703,
-32.50942982
],
[
-31.46908248,
16.59121744,
-22.06539836
],
[
23.99542007,
36.47514593,
4.92345077
],
[
16.43195301,
1.74290479,
-46.56582067
],
[
2.16220911,
... | [] | null | null | null | null | null | null | 90.568518 | 39.081531 | null | CO_7066806148683779435205668 | 7066806148683779435205668258901237551197927422571885327899128281178366250172113349225048996861307586895970180774603128582797774192487476353902845406980057 | 11471421618688521304364535628752535395833669219049498929598013702679084778477241476729960522089594047839888548200945179982827217235619151498424259196205591 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.90250699,
3.527141,
3.34813002
],
[
3.47849601,
2.14715299,
5.94999798
],
[
4.49254901,
2.224983,
1.25996198
],
[
0.61196798,
3.16935198,
8.10859501
],
[
1.85038102,
0.58152801,
1.34595498
],
[
3.167876,
5.021037,
8.0542... | [
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_2164"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1788887368085159875736876 | 1788887368085159875736876038864575234187450101806479449322768387613492489729799046433799543745943858602317993165247020768345675168525831877017667563676782 | 2025-04-16T16:05:18 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,915.118785 | [
[
5.67908946,
-4.88008045,
69.66866999
],
[
-5.67908946,
4.88008045,
-69.66866999
],
[
5.66275311,
4.88466312,
-69.68611902
],
[
-5.66275311,
-4.88466312,
69.68611902
],
[
5.67908946,
-4.88008045,
-69.66866999
],
[
-5.67908946,
... | [] | null | null | null | null | null | null | 70.086246 | 65.292374 | null | CO_3163292400408336298270283 | 3163292400408336298270283126213156834360253459891825107490439834616704007720581622414970224213758592813298909030100002303331950969334081269334344946068246 | 10876235276361968489379906127763080308540683214635176874455771271000051562794900973623461424914634810631938154852438909298524875065429520851776796314247361 | [
[
7.96548316,
0,
0
],
[
0.00002666,
4.08184728,
0
],
[
0,
0,
12.0345793
]
] | [
[
2.88712046,
2.418899,
4.46474309
],
[
5.07838955,
1.66294847,
7.56983633
],
[
6.8697257,
1.66294992,
1.55249854
],
[
1.09578437,
2.41889773,
10.48208106
],
[
2.88710719,
0.37797542,
1.5525468
],
[
5.07840288,
3.70387217,
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_4048"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1789728038087391762805312 | 1789728038087391762805312956658340988040054917302779492204276788157248553691103837846081945418490882586398924246094017496538850593562039172493398629615513 | 2025-04-16T16:08:09 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,922.916711 | [
[
13.97616406,
-7.12330711,
48.33815919
],
[
-13.97616406,
7.12330711,
-48.33815919
],
[
13.98895314,
7.11200105,
-48.32870024
],
[
-13.98895314,
-7.11200105,
48.32870024
],
[
13.96983932,
-7.06518849,
-48.33878886
],
[
-13.96983932... | [] | null | null | null | null | null | null | 60.393827 | 56.670119 | null | CO_2920703708832489774706173 | 2920703708832489774706173244829912230174213098110560540200909571522749941008164888053010744023998171387815247752010554099811376452886441490167202080373519 | 1835735841371207001520197693119772584724591279755428726218575193026553184501227915300902417979695457061756201325136821338925785844400013699858404906404369 | [
[
7.53718989,
0,
0
],
[
0.00002844,
4.8131094,
0
],
[
0,
0,
11.51139184
]
] | [
[
2.73188546,
2.85224415,
4.27064429
],
[
4.80533239,
1.96086518,
7.24074768
],
[
6.50035072,
1.9608668,
1.4850057
],
[
1.03686718,
2.85224272,
10.02638633
],
[
2.73187148,
0.44568951,
1.48505188
],
[
4.80534636,
4.36741995,
... | [
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_3909"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1789356337449711467702983 | 1789356337449711467702983259014197034095024518531778570777652210582095531243300893542569261279140356981895763304973916226811388667085967598325309984172565 | 2025-04-16T18:52:13 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.864553 | [
[
-39.42533066,
-22.13760051,
-5.12349691
],
[
-11.49103933,
-16.07089329,
-21.11822117
],
[
38.98560446,
-7.47208823,
13.84290473
],
[
11.70130715,
-2.487986,
10.69506683
],
[
6.3536268,
30.62105732,
-18.43482748
],
[
-8.69294094,
... | [] | null | null | null | null | null | null | 70.355456 | 36.667579 | null | CO_1034591977174856278682344 | 10345919771748562786823440305385269560896048951480593001239317562802682584412774733593868610580765469220070641176172975673504012418349021406317025959390507 | 4660698967517360739262656846757413101935001221491620837087969736870580273234370271468103304985052207162335504196055325751996292977040438247713736957928924 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.870145,
3.41261101,
3.30173001
],
[
3.66158499,
2.32269601,
5.90018701
],
[
4.15486598,
2.25396901,
1.22078699
],
[
0.80031598,
3.18217601,
8.05715502
],
[
1.65645598,
0.44540701,
1.26885698
],
[
3.28548798,
4.99991198,
... | [
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_2306"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1790235611332169453314619 | 1790235611332169453314619897149794911513775630852408536636095842211488182306474514185382372266274566533496180631239924438237982661091987388135695415332341 | 2025-04-16T20:58:52 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.068263 | [
[
-17.45522929,
35.54418618,
15.45076648
],
[
46.98923174,
-13.53189709,
-11.70741475
],
[
13.22137872,
-22.7492058,
-39.89022304
],
[
-71.11877863,
29.92963777,
-18.42625699
],
[
-5.51969904,
86.92731661,
2.59880791
],
[
-16.037499... | [] | null | null | null | null | null | null | 103.754039 | 52.83005 | null | CO_5249217719974639700751400 | 5249217719974639700751400980589003695269237098801699693469919262811580336064959743917600067638578053668145663470825568627461034098699366903328147184031487 | 3173553585532258395968090311625294922567743995574005576074831793444918603602577274646179655718033078896596828528882876407217577201820098541601226213065936 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.767398,
6.47553502,
1.15924701
],
[
3.71104602,
2.71438697,
1.322491
],
[
0.016226,
6.87560599,
1.227943
],
[
0.04568001,
2.93177198,
1.19908501
],
[
5.64795223,
2.85393324,
3.62596681
],
[
5.87702222,
-0.80985477,
3.525... | [
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_5180"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1790830090993574169545559 | 1790830090993574169545559743645489794199715832245355085616826458565309551098442247171059938402444899045218552589866791048108194568048466246167336491041709 | 2025-04-16T16:28:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.900339 | [
[
-0.71332499,
28.28771117,
-18.83072186
],
[
60.24489245,
-51.23841103,
21.71083128
],
[
-3.37211931,
21.69392839,
9.3507079
],
[
-56.19113472,
-17.00272761,
11.57228083
],
[
-79.59678527,
88.39008834,
56.11699458
],
[
43.11276789,... | [] | null | null | null | null | null | null | 169.020705 | 61.696032 | null | CO_7638453362066229469794988 | 7638453362066229469794988385294513064904990069527242248906490190124213752472250240229173837097248445056782111461975138430095801499871305330000717283335095 | 7909494048590633876136605608485335217737182509694256649717712651738628972000720718094140404995684512068680405528833213955885357911846599466162763483915554 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.37435902,
6.78216699,
2.372052
],
[
4.30088302,
2.41447,
2.22804498
],
[
1.50195998,
7.04110998,
2.50807601
],
[
1.61673302,
2.53958401,
2.17213
],
[
3.05712402,
4.52567101,
4.58638399
],
[
2.98135002,
9.27859401,
4.5733... | [
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_611"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1790752060860287957968869 | 1790752060860287957968869379786356825179944581239094052716593450993488655727928706733030009475719634346421651481501641978045564452353035525770158135501306 | 2025-04-16T21:43:16 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.484161 | [
[
33.27643063,
45.66963979,
7.85823658
],
[
-7.23064487,
-30.56424702,
12.98246111
],
[
-32.16679167,
56.03981111,
16.36552974
],
[
12.02564293,
-24.9018229,
15.46465436
],
[
-24.09484503,
-16.15194594,
22.98899117
],
[
-33.89236661... | [] | null | null | null | null | null | null | 66.655784 | 31.968443 | null | CO_2683764745888128052252821 | 2683764745888128052252821895276714756146365631680752758203752313094812668149792038826951107160759481930005955327876598760118753193465599708916298546063445 | 7154365113493824719310509473539163097004875594919269109870468302458490899685568726375633700265549937330015374322133266089793818531790442278805132625091664 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43699302,
6.82884498,
2.36464701
],
[
4.472098,
2.38919999,
2.34949201
],
[
1.46527101,
6.86066298,
2.19637298
],
[
1.54466601,
2.448088,
2.32215699
],
[
2.98842702,
4.72013899,
4.53803402
],
[
2.987176,
9.21853498,
0.07... | [
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_31"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8402361045428816462640033 | 8402361045428816462640033105242991310071187768104135683795728710268103749362918237918548760227602787351049874572983626838813957538652204714930447585483895 | 2025-04-16T15:09:28 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.278115 | [
[
22.68649771,
15.65802582,
-13.97114057
],
[
95.75275387,
-15.78875231,
14.67141035
],
[
-30.92147266,
-46.55753725,
-45.72522558
],
[
-114.98378488,
62.00153817,
-19.5750964
],
[
-0.16706539,
-0.83464124,
10.88538109
],
[
-19.0178... | [] | null | null | null | null | null | null | 132.093323 | 54.445613 | null | CO_4509207181376604111921091 | 4509207181376604111921091793121950048691811407553070733193564569909675828339889302526764586976374169340338118028558953357563723613709655835068867877749672 | 1002525188740265684183727535828427023651303827203886354783371805792847473373787750240430004698186036176639088581758334860642203063061293838092799345794016 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.85878998,
6.53958002,
1.26382799
],
[
3.64865899,
2.7816,
1.18147902
],
[
0.053368,
6.79675397,
1.31258898
],
[
0.07230302,
2.91239499,
1.25335298
],
[
5.70534722,
2.9527482,
3.56942581
],
[
5.69064525,
-0.88061079,
3.65... | [
true,
true,
true
] | O16Ti8 | O2Ti | A2B | [
"O",
"Ti"
] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_4769"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8408890735653928965663331 | 8408890735653928965663331936550979859607415109576693032476723823443804149942372488165268611709651004909361323330046891935128578548986750568394443951841983 | 2025-04-16T18:24:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.224024 | [
[
33.54648187,
-5.61965571,
28.33125619
],
[
-15.0397951,
0.99173692,
25.95290269
],
[
-49.65367242,
-31.47806577,
-9.82738199
],
[
14.6123962,
-15.20408983,
11.56071572
],
[
24.4475582,
-22.65434255,
-11.24203991
],
[
27.53875396,
... | [] | null | null | null | null | null | null | 72.169075 | 34.029877 | null | CO_8373604458112957257369405 | 8373604458112957257369405056710761716888633701994866122131438148109339146113391257196140125827245807187731434619793722086724864418908425084792162429225374 | 549321942026258962376820161909079250800864551409091183394207745868912714803010266378207938875930786508334355379815639290234536908571471890670855839429072 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.50311001,
7.10057802,
2.16362702
],
[
4.47537699,
2.30435499,
2.268169
],
[
1.45992701,
6.98120299,
2.30920299
],
[
1.465775,
2.36172902,
2.31614802
],
[
2.88105601,
4.62660802,
0.21034399
],
[
2.977463,
0.02492102,
0.05... | [
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_710"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8411921270509805818458718 | 8411921270509805818458718132150123814872553276626974666184259182387213142448608784035146076620265405758755101949879381572288471471668829544174059726094706 | 2025-04-16T18:24:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,961.280767 | [
[
-17.11941249,
37.93595191,
-8.43794549
],
[
-35.81379686,
-40.2459583,
-21.25399891
],
[
19.37676458,
-0.62177092,
23.80906588
],
[
20.30062297,
-2.25234982,
-11.85054582
],
[
9.20373594,
-12.30807072,
3.11699815
],
[
1.61848208,
... | [] | null | null | null | null | null | null | 72.49668 | 32.299342 | null | CO_8461046018446501530309720 | 8461046018446501530309720775868630012105502468571646893072778406407356748507832770868837382557665818552611044369683896830975631002078615839575876093286164 | 11297258478682875280374007375808703276068448960792051047388737395480391498856572719580940017019298809297643324052117188110064679847821035260025051712039510 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.789044,
6.52177099,
1.23791598
],
[
3.82817099,
2.86817499,
1.23742099
],
[
0.00511201,
6.72767899,
1.17912503
],
[
-0.01457502,
2.919637,
1.21638498
],
[
5.7175682,
2.88374121,
3.63466183
],
[
5.7393032,
-0.96888079,
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_5260"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8387056798407313766764584 | 8387056798407313766764584650910406238252217966960199537117749536788581152592583202801162461926520115923205185475878939933600046239851160882184933468890799 | 2025-04-16T21:12:44 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,077.756517 | [
[
-0.00371517,
-0.05253539,
0.18907587
],
[
0.00046885,
0.01093517,
-0.67660812
],
[
0.0017701,
-0.05293431,
0.18749461
],
[
0.00023783,
0.01104728,
-0.67302601
],
[
-0.00245583,
0.04746319,
0.25624772
],
[
-0.00129445,
0.171843... | [] | null | null | null | null | null | null | 0.784646 | 0.381765 | null | CO_2036085339775241075092880 | 2036085339775241075092880005612636992240861724736329395001950973133685819831133268343188627740479142682158246221796549288673410616076120550851638861357911 | 8339896844180829089376012536095742203422990760048689912625682379812715905008818426018708481278084403079845974504666890649051622921585788748236678114413358 | [
[
7.60629642,
0,
0
],
[
-0.00001693,
7.60629642,
0
],
[
-1.90160393,
-1.90160817,
4.85366295
]
] | [
[
3.80306235,
6.66386617,
1.15692579
],
[
3.80295912,
2.84994708,
1.20992446
],
[
-0.00009137,
6.66387213,
1.15691798
],
[
-0.0001835,
2.84995208,
1.20990803
],
[
5.70489377,
2.85037114,
3.62414903
],
[
5.70477432,
-0.9435903,
... | [
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_5440"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8386147209335392593945767 | 8386147209335392593945767896916631882214176174237475573935758076070582509896553603132607253532639177333863099198829449216779694005341567844561485606799990 | 2025-04-16T21:38:17 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.169256 | [
[
5.28981371,
-0.49367495,
5.18017414
],
[
-4.51291313,
-5.99118175,
-11.4310317
],
[
-4.74475741,
3.08945369,
6.61333063
],
[
0.41529528,
6.87032666,
9.06550237
],
[
-23.38503222,
5.91271799,
7.65286626
],
[
20.26123367,
5.5153... | [] | null | null | null | null | null | null | 40.721849 | 21.293766 | null | CO_1337815454141057189752552 | 13378154541410571897525525331853109746909723484407795168676288664264187028668440937319861075047894480912340621427244426923123240818438122411974488018794432 | 127057043642636338684899606579181806273840878693828856174321999861016447040235032714000438198913273088637521294962756852123769730159815430475502032181682 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.58419102,
7.12941898,
2.27771398
],
[
4.39854601,
2.26596101,
2.35848199
],
[
1.46603001,
7.03779998,
2.21899801
],
[
1.408583,
2.27389099,
2.28896101
],
[
3.03129303,
4.433972,
0.10161701
],
[
2.92319302,
9.23355399,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_978"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8391068921092084985031191 | 8391068921092084985031191114420175259672161448451032242792420420710480080944382288505047471328253821848618691046072820814626471472072868398125853369320970 | 2025-04-16T15:44:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,959.965992 | [
[
-45.54505627,
-37.7016518,
-4.19776338
],
[
-21.15528771,
43.97137147,
-0.67681792
],
[
40.18985468,
38.03194143,
13.75470202
],
[
32.05235963,
-34.49860554,
22.88308745
],
[
35.75072495,
43.34830638,
14.89171781
],
[
41.4996587,
... | [] | null | null | null | null | null | null | 91.948744 | 46.924442 | null | CO_9760048139134052056201643 | 9760048139134052056201643959287415108180497464359660401088575686887559025010339450129709884124563208591462741494000826058565698534095066420322999680671489 | 3398276844864582223409128632269562377221310443484845532483131996510475618629907066250545889156125216125251169584271233817937590568744951221141400469868107 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.96581,
6.65427999,
1.16403998
],
[
3.78424002,
2.70888999,
1.17822601
],
[
-0.00661001,
6.64297798,
1.13776802
],
[
-0.12281902,
2.94041303,
1.32547799
],
[
5.62644822,
2.75693224,
3.6666988
],
[
5.68126124,
-0.88387576,
... | [
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_5220"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8391775432385664446740981 | 8391775432385664446740981375325151904994028918169522609320602510220259351997758350140212214747648562660442401739616583844156969653511636220658613596293218 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.09558 | [
[
-0.82549712,
22.75918258,
-7.03311034
],
[
-9.30865298,
-47.1350562,
16.78946545
],
[
7.45045545,
17.73148635,
-8.73384129
],
[
16.39403285,
-27.16628315,
15.54975062
],
[
8.71110318,
-12.08186546,
3.859337
],
[
16.83777518,
1... | [] | null | null | null | null | null | null | 50.894506 | 25.276896 | null | CO_7473431185609204742675950 | 7473431185609204742675950246361080216539781408889519268906135509076632377411113723975512049541681741853223275285681292041705524654951232190177315349103762 | 5311255149136224192897451067165843202858108449576292206777415667731919297363208172237014186688776976443381036126781443924633695016258422671541228516810214 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45797998,
7.00911201,
2.280706
],
[
4.50466801,
2.40868599,
2.32618302
],
[
1.36334703,
6.99546501,
2.25625399
],
[
1.50603702,
2.31106998,
2.34718802
],
[
2.97847299,
4.63113201,
0.227419
],
[
2.93192698,
9.23910902,
4.... | [
true,
true,
true
] | O15Ti8 | O15Ti8 | A15B8 | [
"O",
"Ti"
] | [
0.6521739130434783,
0.34782608695652173
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23 | 2 | 3 | [
1,
1,
1
] | [
"TiO2_832"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8394147301935836660019932 | 8394147301935836660019932525499268043581244138560825319021511525078218651770783184599039961746466565334258751467076996705074199236610801226404494399279565 | 2025-04-16T19:02:27 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,986.094294 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-109.20160427,
50.77336518,
57.38701745
],
[
109.20160427,
-50.77336518,
-57.38701745
],
[
109.22352386,
-50.85721597,
57.47564684
],
[
-109.22352386,
50.85721597,
-57.47564684
]
] | [] | null | null | null | null | null | null | 133.490391 | 88.964257 | null | CO_5250348815698475133533814 | 5250348815698475133533814504209423287274158096181735402812163970960404207830411220382245020390981387616290993094317945909971689189960835076854759443582668 | 7289077179871899717428587743818931253767796348345693023316541123371977483455259573115053590233547897419718131079967416394651284012305876328424187364020028 | [
[
2.810507,
0,
0
],
[
1.08397384,
4.26814637,
0
],
[
-0.00000697,
-0.00005771,
4.43899681
]
] | [
[
1.94723683,
2.13404424,
2.21949845
],
[
0,
0,
0
],
[
1.6165026,
0.83178756,
0.86509512
],
[
2.27797101,
3.43630093,
3.57390179
],
[
0.33073127,
1.30223332,
3.08459447
],
[
0.75323549,
2.96585525,
1.35440244
]
] | [
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_1128"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8393648815644901980203555 | 8393648815644901980203555169104599913464980642337763945397735852028043659691330272287301825573921596214829103356718161140929620161209834099486206345474431 | 2025-04-16T17:11:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.104242 | [
[
24.11081077,
2.05354888,
-1.16384649
],
[
-6.93509167,
-3.4933659,
-13.43664881
],
[
-19.27312076,
4.89867671,
2.77937641
],
[
3.42158362,
15.19009719,
-4.70634772
],
[
-4.43605131,
-3.50455985,
17.95301833
],
[
9.29360372,
-1... | [] | null | null | null | null | null | null | 59.387226 | 25.003494 | null | CO_9651642774193164887095307 | 9651642774193164887095307827445869102792934302382804416380215333277184942515797334761116781288923590518053910973496422636748053415196031890347873491216952 | 11310129169415668122017827763776482361205100637814047934859240812290215650822160098443320955174635385081921636849357116692009935019033945407575164056034507 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.46744801,
7.06174298,
2.25690499
],
[
4.49761498,
2.28961603,
2.373103
],
[
1.438016,
7.036821,
2.24818901
],
[
1.47865798,
2.22420601,
2.33249399
],
[
2.98268402,
4.47257998,
0.161466
],
[
2.94505402,
9.29282501,
4.5749... | [
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_801"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8393187322835482820501730 | 8393187322835482820501730450949719390100984511629495564884653700068471018254803854812660358793403052082125548171648972824929178415902808103244710570889307 | 2025-04-16T15:43:58 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.665892 | [
[
-35.35348035,
-13.92833706,
53.05063573
],
[
6.54729213,
-14.32580561,
-8.29693446
],
[
3.83956521,
6.2034575,
-69.95071329
],
[
-13.09608144,
25.85144884,
55.64698809
],
[
33.99875986,
-41.47072891,
-35.52593278
],
[
-36.65900945... | [] | null | null | null | null | null | null | 82.743309 | 43.299903 | null | CO_3776411213103936837408048 | 3776411213103936837408048845571771019583659600521655467800688247849482828708185600243028177960506800882109372296645214380466580209609676326707473857328440 | 11924864674728842797585581248650841295398422603462207238029924596108149415687753549871451938425654226403040129700722641721128285473213619921665767589708665 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.87745802,
3.24853002,
3.46409599
],
[
3.410205,
2.22970999,
5.76494401
],
[
4.40747599,
2.107102,
1.49418102
],
[
0.87981999,
3.39124802,
7.66443998
],
[
1.95089702,
0.399075,
1.30879599
],
[
3.19348998,
5.121056,
7.9254... | [
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_2761"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8395486705451847142856077 | 8395486705451847142856077673958674001512913490968329884456355799851765613648224076106658105703892394769651805989371001030028866158596763761564286734612816 | 2025-04-16T15:43:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.72803 | [
[
-9.06806323,
-2.28150356,
62.76773433
],
[
4.60361358,
22.61460332,
-78.49231648
],
[
25.19888715,
-13.0093759,
-1.65566073
],
[
-28.49557215,
11.81799175,
17.46166587
],
[
-16.48577577,
-5.94350196,
-2.93992821
],
[
-22.34603537,... | [] | null | null | null | null | null | null | 82.657509 | 38.539321 | null | CO_1066738086670148207072623 | 10667380866701482070726231517043933194793370468038597738434098633475285048863730815495822006292908963016708195287690726983524194672826108885313987975182550 | 7761868125930791593429459731432932253706058055250569146894412312324205230152873445133390605189407867246952593951398698317409829714189604158391433321805857 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.80765398,
3.13552301,
3.41934601
],
[
3.41122298,
2.19517302,
5.89749
],
[
4.347999,
2.10746099,
1.40295002
],
[
0.93896402,
3.38185502,
7.762866
],
[
1.95299701,
0.27902098,
1.32221101
],
[
3.316639,
5.17781598,
7.94440... | [
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_2605"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8400313325621372903559149 | 8400313325621372903559149878829813888742053337428057171103674210240065074696462458757530013301056689714306154798784615054771066168663477742027090170752756 | 2025-04-16T16:31:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,960.322508 | [
[
18.85646846,
-39.27932443,
5.12129306
],
[
22.49297223,
27.25716564,
55.68980548
],
[
-22.18595215,
5.92971204,
-38.06127014
],
[
-23.63398973,
6.7947454,
0.93989406
],
[
-39.76795493,
-12.97613637,
-21.50672031
],
[
-28.30851101,... | [] | null | null | null | null | null | null | 74.810586 | 41.04809 | null | CO_1754783955371070025058768 | 175478395537107002505876821671949815541931011023196050601142464731837674837548670078703705095350826931884973460818260163323014031519980242066715676491386 | 7465962343335619761606719054266587418880789265617192230874915008922503380055006019810338489034427737473471215897613558991462132423462727603384897092172627 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.76268102,
6.56438198,
1.26142997
],
[
3.75943097,
2.75383502,
1.172453
],
[
0.081449,
6.72568002,
1.327485
],
[
0.02667403,
2.945431,
1.09250501
],
[
5.70600023,
3.09004525,
3.62231183
],
[
5.75202621,
-0.87200875,
3.649... | [
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_4839"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8400308161740244438330502 | 8400308161740244438330502265458493922143349880507073016702750988758079844402078956280380605332337176374239024459482690732101381747915918541975458039923604 | 2025-04-16T17:27:48 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,518.160538 | [
[
2.21447157,
21.35088424,
8.33202817
],
[
27.79951415,
3.60898028,
6.31170466
],
[
-12.83004606,
8.07297496,
-0.85430092
],
[
-28.96975531,
1.72221678,
-1.61705485
],
[
-5.52003483,
-18.64138014,
-9.57731888
],
[
1.89304606,
-1... | [] | null | null | null | null | null | null | 53.193865 | 24.292575 | null | CO_3904424823110557247062684 | 3904424823110557247062684967971869811035590948294875585740989974600698603540842796930075041385487983402578033006413718695002482020195172492005770851913168 | 10935333009830549923185577322069020686263694041086218726679483064371071407992094376370182624042949751604800020089771036681377023069150971099482348845479143 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42862799,
7.01679302,
2.215326
],
[
4.45971901,
2.32466698,
2.287937
],
[
1.388425,
6.990811,
2.31543898
],
[
1.52871698,
2.30936302,
2.40309999
],
[
2.98129398,
4.55265799,
0.14361998
],
[
2.96750198,
0.09744699,
4.6473... | [
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_752"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8392207528926708009786851 | 8392207528926708009786851057278349035553005805812857053286682409335637991121554349800363528769572729742283617299919688853432558261281837409199110493138354 | 2025-04-16T17:42:42 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.204205 | [
[
4.78227891,
17.02491306,
-0.31771035
],
[
-0.49659963,
-22.57365399,
47.01807064
],
[
-9.86666626,
20.65674328,
5.07706231
],
[
10.99851161,
-20.06658165,
16.95475367
],
[
-17.97045321,
-9.90713312,
-44.7779575
],
[
-20.45898507,
... | [] | null | null | null | null | null | null | 52.15856 | 26.372208 | null | CO_7527409529116077278086830 | 7527409529116077278086830723930748287402164951623997565490186231333487629782899553622349059233790916581083402045847834287168370855215644807421015265717174 | 8511205100523850841262100599690040167792777523328691397908498271463392511341765005838305246904598234409467311802924405664578031272201733179170378649673534 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.81390702,
6.62076402,
1.19002698
],
[
3.85537298,
2.81807799,
1.19008598
],
[
0.01447702,
6.74024001,
1.21459699
],
[
-0.01485401,
2.89000402,
1.07341499
],
[
5.57889624,
2.92274925,
3.76891081
],
[
5.71298923,
-0.99077677,
... | [
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_6128"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8404341572836013619192707 | 8404341572836013619192707004712364382017551068297592005185767917460598998989127304107929511577417486315151685958765533223195616617802539868408052014825795 | 2025-04-16T16:08:40 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.715608 | [
[
17.84145464,
6.57645975,
13.0461627
],
[
20.40654057,
12.97082634,
-2.15992826
],
[
-30.84407232,
3.85242449,
4.02491203
],
[
-12.25078477,
-9.18598622,
-33.92659255
],
[
-30.01240447,
7.80948629,
27.33276078
],
[
-20.34016628,
... | [] | null | null | null | null | null | null | 62.711694 | 33.87648 | null | CO_3792041517548239568073451 | 3792041517548239568073451950598197533197846267281240014191615951354705525227793017765177150264740470243263523621409444981960643005216032799701813552598568 | 13147814723052557252715686733334376100247913976856574066951085993453474989269650403346601946738951967488416689284721704529159699310446041797838439513889777 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.83957699,
6.495737,
1.24120302
],
[
3.76525298,
2.70437298,
1.192232
],
[
0.18727599,
6.73948303,
1.07927801
],
[
0.01386402,
2.94687603,
1.14385399
],
[
5.74556025,
2.9325522,
3.47824481
],
[
6.03521722,
-0.79521079,
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_5550"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8392768639534521684334988 | 8392768639534521684334988142290930269943307606441771743603900638739125920391504455461072029126409561583388219477260566550217950594247554593424413533153390 | 2025-04-16T16:49:26 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.129128 | [
[
59.35631661,
21.96469338,
18.27749397
],
[
4.94138253,
-29.83149338,
45.79155796
],
[
-56.47002938,
-30.91604344,
26.59250713
],
[
-45.41037678,
52.88182827,
8.23132998
],
[
-37.68751222,
-9.47053406,
-5.76737626
],
[
-0.87622051,... | [] | null | null | null | null | null | null | 93.028299 | 53.489236 | null | CO_5789843086552417603783177 | 578984308655241760378317772429777832777234255494556823377415031276926945019683628434996257912156439669278097123115577893001574104397853208723303833474863 | 6057364538856674147836855557772966644432307066415680542363118576965968128030485036808516975025188132453086929083145755734056190070200201144482663535406248 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.70844898,
6.76347201,
1.18111701
],
[
3.92088099,
2.96520397,
1.19057499
],
[
0.01426699,
6.62578099,
1.191881
],
[
0.07682003,
2.68454498,
1.12243601
],
[
5.7107452,
2.71277521,
3.67362181
],
[
5.64969323,
-1.15322275,
... | [
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_6023"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1808279845108636604329154 | 1808279845108636604329154008652356247289068822840132879922145796519096185195958446895570959314215940184238757825685466900603242696992377791171770396911591 | 2025-04-16T21:28:46 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,937.265162 | [
[
104.90476587,
-117.28408743,
33.94329299
],
[
-104.90476587,
117.28408743,
-33.94329299
],
[
-220.80778457,
43.31787235,
53.7793806
],
[
220.80778457,
-43.31787235,
-53.7793806
],
[
104.90476587,
-117.28408743,
-33.94329299
],
[
-... | [] | null | null | null | null | null | null | 231.354139 | 111.581696 | null | CO_1168452467062877964133294 | 11684524670628779641332945679033110546694591060067868975719246461973526121028695179517169178089318817908059481760413569471177115568147988852081580779814993 | 1938223582616779387116217506724725275894877608290410590851494271726740238237720453812728233325105009893360912163009026596234376456710770238661905132198518 | [
[
5.09294627,
0,
0
],
[
2.32168446,
4.89805006,
0
],
[
0,
0,
9.36713177
]
] | [
[
3.22177607,
2.9025799,
3.47513906
],
[
4.19285448,
1.99547009,
5.89199277
],
[
5.33819425,
1.99547175,
1.20838944
],
[
2.0764364,
2.90257843,
8.15874254
],
[
2.06093397,
0.45355495,
1.20842698
],
[
5.35369662,
4.44449519,
... | [
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_3504"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1803430049046445282725139 | 1803430049046445282725139601103850418615224051418513808108825289511699104510331607964488882305821254521492287835626156126206298350029963384994806051357806 | 2025-04-16T18:06:57 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,933.052281 | [
[
-2.90675155,
30.34876006,
-1.8298204
],
[
2.90675155,
-30.34876006,
1.8298204
],
[
-2.9087524,
-30.36264086,
1.85887618
],
[
2.9087524,
30.36264086,
-1.85887618
],
[
-2.90675155,
30.34876006,
1.8298204
],
[
2.90675155,
-30.348... | [] | null | null | null | null | null | null | 78.962736 | 47.915996 | null | CO_1944242818490372881434420 | 1944242818490372881434420738115699467260520534816196912486347292815052633332285545874530351265825813681773790400880192483515186734624629969383224115696884 | 10627097567747850908914542149205514133710365621146412981132399726150807256850967964939159908924067264246985807354195336646512997699019848667940156350097074 | [
[
6.79576293,
0,
0
],
[
0.00002391,
3.89455605,
0
],
[
0,
0,
10.28142131
]
] | [
[
2.46315146,
2.30791043,
3.81433412
],
[
4.33263554,
1.58664594,
6.46708763
],
[
5.86091647,
1.58664732,
1.32633571
],
[
0.93487054,
2.30790916,
8.95508614
],
[
2.46313961,
0.36063246,
1.32637691
],
[
4.33264739,
3.53392401,
... | [
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_4339"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1804978431910085097993768 | 1804978431910085097993768148038955097489956622863699409584874637376104086608300243169090976432783326811803668117039797448993512984257902492902083506572459 | 2025-04-16T16:49:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,981.446321 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-197.59388965,
86.2602235,
113.6686986
],
[
197.59388965,
-86.2602235,
-113.6686986
],
[
197.65521949,
-86.34108703,
113.79706722
],
[
-197.65521949,
86.34108703,
-113.79706722
]
] | [] | null | null | null | null | null | null | 243.869108 | 162.533331 | null | CO_1285749656555300058181315 | 12857496565553000581813159268528901549948504100912108168321172653582290009917049229482614062681039547091159072954002230070111314415464778210366004183137899 | 8434744897916246246095816019424186371031252165493465842656692209687040562770721908058300140648356613259810814015518233852294147481393303271248067327071938 | [
[
2.88893382,
0,
0
],
[
1.93878586,
4.09029943,
0
],
[
-0.00001267,
-0.00006082,
4.65161101
]
] | [
[
2.41385341,
2.04511933,
2.3258054
],
[
0,
0,
0
],
[
1.82230518,
0.79712732,
0.90653045
],
[
3.00540158,
3.29311135,
3.74508036
],
[
0.59154293,
1.24796747,
3.23233681
],
[
1.34723014,
2.84227107,
1.419274
]
] | [
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_1301"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1814679401810936886359854 | 1814679401810936886359854418664877313251025532051315092856923854752120390131230544003571683162969952790692308021711855339340915664168987851270092778160990 | 2025-04-16T16:24:37 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,517.882047 | [
[
-20.6776623,
21.79457051,
-6.68377656
],
[
3.22330759,
7.67139259,
-3.16253749
],
[
38.73732559,
-37.58277696,
4.09222374
],
[
3.40048963,
-26.63179139,
33.84815682
],
[
-14.84534607,
0.144656,
-28.11766532
],
[
-37.15863145,
... | [] | null | null | null | null | null | null | 105.555773 | 43.560306 | null | CO_6690159594151330991100814 | 6690159594151330991100814605924217319984119394269771303696241802686071964043931316284227207187684503367779707886142689638362596990141370967417344567629297 | 5875648955025119107471763296683980875718132011706307637703319163277645982113604254685423320839877097756402106075556767127788306721854294970114378990021983 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.89576803,
3.196083,
3.408648
],
[
3.28372798,
2.23525,
5.85003201
],
[
4.46338198,
2.26675298,
1.247789
],
[
0.69354399,
3.33569801,
8.04027802
],
[
1.87745003,
0.53636501,
1.25248302
],
[
3.34178598,
5.02200101,
8.03355... | [
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_2831"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8411107643750966116280087 | 8411107643750966116280087990952583887638735142645694377423455663294366940374386619174410703091407263485129962202291386484562146226115965142031539607460307 | 2025-04-16T21:23:51 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,075.636373 | [
[
5.571297,
10.10699722,
3.42538261
],
[
10.71651757,
-31.41068412,
12.05677657
],
[
-29.2554784,
-3.57958164,
30.42370484
],
[
-12.17872956,
-0.56711549,
8.85589225
],
[
-16.30114951,
17.89467576,
-15.35784123
],
[
-30.74405986,
... | [] | null | null | null | null | null | null | 82.353195 | 35.318763 | null | CO_1323189660708517333497161 | 13231896607085173334971614784279182627588102521027837086065809100294273850918658912491269211059099591806700954048191812625041810620494395434301703576059871 | 8742747315252832179991360170263014146659046712345238373469428443846950466046061033474430608085520088222780432500353231689954272682497693437828031732531366 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.74655202,
6.78645502,
1.13997602
],
[
3.90205398,
3.03436702,
1.15156002
],
[
0.02336,
6.607057,
1.10640797
],
[
-0.00496199,
2.75407903,
1.110092
],
[
5.75126822,
2.65924522,
3.68076883
],
[
6.12514925,
-1.15520875,
3.7... | [
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_5581"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_8412384478987845094675836 | 8412384478987845094675836511940359672591249161726338098388776155692062631011712039593309872437111259706237016892610644279062900804430692289467943571072869 | 2025-04-16T20:47:06 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,987.97323 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-4.27034322,
-10.0068868
],
[
0,
4.27034322,
10.0068868
],
[
0,
4.27453404,
-10.01677242
],
[
0,
-4.27453404,
10.01677242
]
] | [] | null | null | null | null | null | null | 10.890701 | 7.256888 | null | CO_2051427680867489954754909 | 205142768086748995475490946690786560585524676957759724254022106231761839081821765197599229792852560108252739740243976752441639717341292246141136425723052 | 4816360703001199175182544141239257138381242004555521785990862832866598356436986698215160541464688629030803113749829548969912996142619929586060114706290476 | [
[
3.05136669,
0,
0
],
[
0,
3.91175524,
0
],
[
0,
-0.00005744,
4.39029776
]
] | [
[
1.52568334,
1.95584885,
2.19514898
],
[
0,
0,
0
],
[
1.52568334,
0.76233228,
0.85560443
],
[
1.52568334,
3.14936543,
3.53469354
],
[
0,
1.19349333,
3.05075419
],
[
0,
2.71820437,
1.33954377
]
] | [
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_1652"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1816369470643343979756675 | 1816369470643343979756675796694861114852348561497610603177232591271047857194422076608684291234149739312789000834467722899263715600499694028895640845611649 | 2025-04-16T20:41:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,957.711236 | [
[
-10.52645529,
74.08785351,
13.25286936
],
[
18.9946808,
-126.72220755,
17.45142323
],
[
7.82356981,
65.36145616,
44.87363927
],
[
-18.60795884,
-102.0696219,
25.43590159
],
[
-55.6836138,
-53.0763543,
3.49353379
],
[
-14.71466856,... | [] | null | null | null | null | null | null | 129.320795 | 50.617975 | null | CO_4712625038201595489022326 | 471262503820159548902232666891631766116109232140053530943153144964466216368682710238335682137291869114081048722012809528124953117398689003570876979036418 | 13336134711319449279549000882315463396072658729039048663630126174156975876634188383682820278897335756415652369260915546577465841789887748445211573506516010 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.45151502,
6.62723998,
2.22598601
],
[
4.43268102,
2.51139098,
2.28333702
],
[
1.43966698,
6.80541698,
1.99048202
],
[
1.56100198,
2.52932401,
2.31579098
],
[
3.04285798,
4.70512999,
4.46100798
],
[
2.99136602,
9.16661502,
... | [
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_318"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1850590371322184149597368 | 1850590371322184149597368736471093149716564284975713211206258995292512532883004480547523819711062140425860228266814507055063341545852186057221978284003277 | 2025-04-16T17:21:11 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,989.294502 | [
[
-0.00246971,
0.00246971,
0
],
[
0.00246971,
-0.00246971,
0
],
[
-0.01172593,
-0.02684485,
-23.95663949
],
[
0.01172593,
0.02684485,
23.95663949
],
[
-0.02684485,
-0.01172593,
-23.95663949
],
[
0.02684485,
0.01172593,
23.95... | [] | null | null | null | null | null | null | 23.956657 | 15.972269 | null | CO_9480996742463007258746163 | 9480996742463007258746163547170085309557032869342905216656846548034348153081490122108427142614808360933618721636014219853352023018843317813862320300054426 | 1699742819406696496851606624488050331632405873763465584206581349548357997244890635496241510396742333526934237800393522060017766011989871727274157087313370 | [
[
3.99411092,
0,
0
],
[
0.79090475,
3.91502129,
0
],
[
-2.39254422,
-1.95754041,
5.12331067
]
] | [
[
0.59304088,
2.93641569,
1.28082781
],
[
1.79943057,
-0.97893481,
3.84248303
],
[
0.19776804,
0.9787496,
0.8345455
],
[
2.19470329,
0.97873118,
4.28876539
],
[
-0.19774182,
-0.97872815,
3.39620073
],
[
2.59021303,
2.93620883,
... | [
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_6357"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1849130862357496014244979 | 1849130862357496014244979514177535533286764058833651340091765470087388055283145986713123004665966804201298200848731747561015233868144803529348601824127727 | 2025-04-17T18:26:41 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.917446 | [
[
-37.14464589,
-32.26177383,
5.57928681
],
[
29.2383306,
-23.35070124,
-17.02231736
],
[
32.68305778,
-29.21136657,
4.64533979
],
[
-15.80406742,
25.02339793,
1.01180233
],
[
-47.73870651,
35.05882295,
17.23581735
],
[
26.38653517,... | [] | null | null | null | null | null | null | 84.585656 | 46.082525 | null | CO_8892826121043624270721338 | 8892826121043624270721338589511865195980435677693292352097580682203569305704466353794496652257515045115871102276367197164938602791068294107446455307187813 | 4416170998028754810178736163489725316070193741873580170690598863413139683362489495566934209594843166715852083966505423869460582340573207384124751178922199 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.42227199,
7.02614998,
2.26388399
],
[
4.39580599,
2.31453498,
2.32993801
],
[
1.49935098,
7.11140197,
2.56546898
],
[
1.57454098,
2.45977599,
2.02906201
],
[
3.03689299,
4.61851701,
4.570356
],
[
2.95967301,
9.285727,
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_493"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1849406555543914119071068 | 1849406555543914119071068203566736618788102447689361777455748261258732451999427270250206698049434678514168547087022964504635459692521809751865787128634337 | 2025-04-16T20:26:39 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,951.163902 | [
[
52.82978948,
141.92091714,
-99.6189193
],
[
57.58872157,
22.85651553,
-9.65026989
],
[
-62.35532863,
187.19851052,
-51.46291639
],
[
-51.90116665,
-15.50594655,
24.93101854
],
[
51.72002453,
102.2039724,
-26.23789815
],
[
-66.2260... | [] | null | null | null | null | null | null | 203.911503 | 78.521609 | null | CO_4914608757326486886285861 | 4914608757326486886285861458109203465018741016571082538210897208185409944981166018305213425697046374347744739938285521236098497425326663541461763344509301 | 13327014221422908166229671405736928429510666790212441868671242498206865133387878887408249923338386772186106193950898076600449405438348882589344016735980741 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.43885001,
6.62898399,
2.56756299
],
[
4.37519602,
2.483955,
2.25211302
],
[
1.58902001,
6.04747201,
2.30588801
],
[
1.505303,
2.56317399,
2.20499699
],
[
3.00100202,
4.54488803,
0.09022297
],
[
2.84255,
0.58297399,
4.539... | [
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_212"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1840069688998153928418177 | 1840069688998153928418177023932513787558336340461680732840186057121702471159355377929089364295798674721917006526439339329764759555939081457215198202232902 | 2025-04-16T16:06:34 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,916.640169 | [
[
14.47882231,
-10.80972963,
53.29981012
],
[
-14.47882231,
10.80972963,
-53.29981012
],
[
14.45034722,
10.81173048,
-53.317245
],
[
-14.45034722,
-10.81173048,
53.317245
],
[
14.48830248,
-10.70908043,
-53.30734495
],
[
-14.4883024... | [] | null | null | null | null | null | null | 63.693545 | 60.700298 | null | CO_5657832142168148154437646 | 5657832142168148154437646122195251541698224752574198794708628994977360103697942077929278578627148576302609293000121757123465709133212090249538520123675453 | 2029767939941659093262307548238125095775250593998849089744598647297365836853959440240187664304049182821704094883904614804530033009796804913607990249068716 | [
[
7.73128062,
0,
0
],
[
0.00002917,
4.93705213,
0
],
[
0,
0,
11.80782253
]
] | [
[
2.80223444,
2.9256925,
4.38061796
],
[
4.92907485,
2.01135957,
7.4272047
],
[
6.66774173,
2.01136123,
1.52324619
],
[
1.06356762,
2.92569103,
10.28457653
],
[
2.8022201,
0.4571665,
1.52329356
],
[
4.92908918,
4.4798857,
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_3858"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1843677760606036862635495 | 1843677760606036862635495056575095869650009389568333777633496149294022367324070146994583747278405401167811118075036935755852479447723092528459011484476676 | 2025-04-16T17:35:02 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,073.86396 | [
[
-14.65163883,
-20.82230443,
-45.11333348
],
[
-29.09582213,
-17.1412899,
-34.85786033
],
[
28.69430969,
-14.93561277,
30.82029174
],
[
4.3058568,
5.01121266,
1.90185465
],
[
7.38367545,
15.16215409,
-2.92512386
],
[
4.02025262,
... | [] | null | null | null | null | null | null | 95.565006 | 37.208295 | null | CO_6043951952884899654241914 | 6043951952884899654241914606212664879749827913548158745378836886531625728067108112806950594034029827393580180829918728075508865368008814802062301398458939 | 9717061822342023435830413872347516134675759013121426073529373520791770617443424476889097146265789737213522212332768541226486120507843262958336845601426322 | [
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] | [
[
1.81353198,
3.43153597,
3.32261399
],
[
3.70748598,
2.280724,
5.90043403
],
[
4.15382397,
2.25252398,
1.19101299
],
[
0.82356803,
3.171088,
8.07328799
],
[
1.64282098,
0.47132997,
1.26005401
],
[
3.28637398,
5.04236698,
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_2313"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1842725980521437998188973 | 1842725980521437998188973890809369181549013493649073030245655597297181055340301717741781351466892989706705667921248965587274437494941529932895016425336603 | 2025-04-16T19:05:56 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,519.01146 | [
[
6.7429586,
13.49727224,
38.61665289
],
[
7.60068081,
-5.81959681,
33.72556
],
[
-7.88121958,
6.90354523,
-17.34701015
],
[
2.07742034,
-14.36965866,
21.01815266
],
[
-19.06264341,
1.28090225,
14.21290584
],
[
-30.86922407,
-1.... | [] | null | null | null | null | null | null | 51.267777 | 29.057591 | null | CO_9818676297968682696172880 | 9818676297968682696172880412878308701078452571206867472534250840280449146365740290239707495579057864607846662101919041875476083171656106357616327476644354 | 6126747757739890146681767785457774906701081468787041996333525140261667852170855190250418108357315672949620918335305498952527093130979577416097062337440677 | [
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] | [
[
3.79248301,
6.63437303,
1.13448702
],
[
3.82045702,
2.77599501,
1.17456002
],
[
-0.02245199,
6.71711899,
1.19819202
],
[
0.01274899,
2.87796799,
1.12880403
],
[
5.61471223,
2.90055322,
3.68193879
],
[
5.70457923,
-0.91799579,
... | [
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_6130"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1842513578631292643600186 | 1842513578631292643600186249074810560793908778500313053854817817334588809486815978611543649913660173023316645599418150312461283731334767432014514524698856 | 2025-04-16T18:25:21 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -4,988.520222 | [
[
0.06999122,
-0.07843573,
0.00635277
],
[
-0.06999122,
0.07843573,
-0.00635277
],
[
0.01263533,
0.05259852,
38.21646973
],
[
-0.01263533,
-0.05259852,
-38.21646973
],
[
0.05256342,
0.00938902,
38.25560732
],
[
-0.05256342,
-0.0... | [] | null | null | null | null | null | null | 38.255645 | 25.525823 | null | CO_8233153033176858486088132 | 8233153033176858486088132618288857315815377585001107604852941484313322668176851667398003710733219675768346585240268923861766119397343610675206978505186635 | 3085473851688979909991071241217358675083810663171793986108989299401682656647254140802343137664380657264706692377290789964446984357508355695518732226292134 | [
[
3.55594358,
0,
0
],
[
-0.00000792,
3.55594358,
0
],
[
-1.77799968,
-1.77800363,
4.53817486
]
] | [
[
-0.00015659,
2.66709237,
1.13454359
],
[
1.77809248,
-0.88915252,
3.40363097
],
[
0.00003552,
0.88897985,
0.73923155
],
[
1.77790027,
0.88895989,
3.79894306
],
[
-0.00002008,
-0.88896442,
3.00831893
],
[
1.77795582,
2.66690411... | [
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_7193"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |
PO_1846715898904557384252889 | 1846715898904557384252889595180326814650030536592270115784842659152166776767923127732245979333196624981230756799731692033310152261851002394369694644569430 | 2025-04-16T22:04:30 | DS_kvjft3au55qb_0 | 1 | Quantum ESPRESSO | DFT-PBE | -19,072.056824 | [
[
-10.9328021,
37.37489503,
-36.2772269
],
[
26.46960255,
-19.5977575,
52.05159473
],
[
37.90273333,
44.57849913,
-1.48133316
],
[
-25.90206012,
4.0700315,
33.7253502
],
[
-32.68143463,
16.36237458,
44.61475395
],
[
54.66971266,
... | [] | null | null | null | null | null | null | 96.269318 | 52.216795 | null | CO_2458683794446657405917846 | 2458683794446657405917846813226815994702478725819614486825942269852996901580909283305231948660209288950067023135407656197046528016572589450925898253134815 | 6065996522093435327783082609361855004287859089861583605446374216554899551240650133528374953221891179198888024371920899958531254984590127670831993827723498 | [
[
5.934,
0,
0
],
[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] | [
[
4.37491,
6.65059501,
2.42778701
],
[
4.424152,
2.44764201,
2.05703199
],
[
1.40740701,
7.232255,
2.69249798
],
[
1.617391,
2.39099099,
2.05070901
],
[
3.08720701,
4.596723,
4.47432399
],
[
2.97977598,
0.21908197,
0.2224719... | [
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_620"
] | null | data/MD/1440/MD_1083719174028611920121440.json | null | null | null | {"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"} |