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int32 | dimension_types
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list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O14Ti8
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O7Ti4
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A7B4
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T16:28:49
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O4Ti2
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O2Ti
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A2B
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_4905949242151513691833195
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| 2025-04-16T21:37:17
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] | null | null | null | null | null | null | 80.512913
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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|
[
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_4905787404240046530018908
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| 2025-04-16T16:55:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 183.75743
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O16Ti8
|
O2Ti
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A2B
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[
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| 2
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|
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[
true,
true,
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O14Ti8
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O7Ti4
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A7B4
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[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_4899321575730628713514011
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| 2025-04-16T16:08:11
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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CO_2729511418370984563945950
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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| 2
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|
[
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_4900674791523940362025274
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| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,910.588226
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[
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[] | null | null | null | null | null | null | 79.437473
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CO_2679546784042253967080028
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4279"
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_4907555956348690315690307
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| 2025-04-16T18:22:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.546989
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[
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] |
[] | null | null | null | null | null | null | 101.531514
| 42.872465
| null |
CO_5398675332841308159689421
|
5398675332841308159689421903046823262620119000635758797520190187922207568101237876658343392889647336485249535750706708412596791204159412604763636349070095
|
6789745891380833721934494396787970006705272285123494318972002327256241590838049128673104907836463177669333542453890361011470768399706677351555467567210856
|
[
[
7.60600008,
0,
0
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[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.82440299,
6.69585898,
1.20776701
],
[
3.77193199,
2.6929,
1.266983
],
[
-0.106822,
6.72400602,
1.25016601
],
[
-0.037453,
2.87158299,
1.258904
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[
5.61344025,
2.92693821,
3.63722283
],
[
5.60352421,
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3.58010281
],
[
2.08034823,
2.7256322,
3.61216782
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[
1.98109225,
-1.01387879,
3.59639882
],
[
3.86566802,
4.64287101,
0.73460502
],
[
3.90976801,
0.97969003,
0.769485
],
[
-0.12167701,
4.794902,
0.82920498
],
[
-0.03262499,
0.995308,
0.836275
],
[
5.47801622,
4.88640722,
4.07800081
],
[
5.61128623,
1.03211424,
4.14499582
],
[
2.18757324,
4.72846623,
4.06212279
],
[
2.16597921,
0.88059323,
4.0122208
],
[
3.82363023,
2.6173102,
3.10696881
],
[
3.7974722,
-0.87761475,
3.20606784
],
[
-0.04459879,
2.80838621,
3.25274079
],
[
-0.03292578,
-0.82258476,
3.2721698
],
[
5.70889901,
6.756853,
1.62081102
],
[
5.63514599,
2.82662399,
1.75686498
],
[
1.93229999,
6.733394,
1.53995602
],
[
1.87626298,
2.68851799,
1.49736497
]
] |
[
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_5291"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_4911086484024431664235806
|
4911086484024431664235806848454521076672715020934018713384297760090777827891999679687121465136912001083887550954621669089949184137152443908826810511600498
| 2025-04-16T20:43:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,979.396929
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-26.24110229,
-26.24110229
],
[
0,
26.24110229,
26.24110229
],
[
0,
26.2524644,
-26.2524644
],
[
0,
-26.2524644,
26.2524644
]
] |
[] | null | null | null | null | null | null | 37.126591
| 24.745705
| null |
CO_9553234622709534373446273
|
9553234622709534373446273184295426675340164692254132728780597736997355540456828962314077559836148226932933568864608313592308535034123417479869586064390429
|
2697090837054877578256281146378339680216740754828618989574272587517769515413538839870079815461559923273503033342784491503953747061813974643103362247038835
|
[
[
3.66401365,
0,
0
],
[
0,
5.74096008,
0
],
[
0,
-0.0000745,
5.74096008
]
] |
[
[
1.83200676,
2.87044272,
2.87047998
],
[
0,
0,
0
],
[
1.83200676,
1.11881403,
1.11882855
],
[
1.83200676,
4.62207142,
4.6221314
],
[
0,
1.75159849,
3.98930969
],
[
0,
3.98928696,
1.75165026
]
] |
[
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_1961"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_4901411877074700533549047
|
4901411877074700533549047799304390037720139520935791728793136230159376535166765835085888662970789637411625190334496948929044733585108700541151699439291239
| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.469016
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-57.91149732,
-53.80160794
],
[
0,
57.91149732,
53.80160794
],
[
0,
57.89306895,
-53.79930613
],
[
0,
-57.89306895,
53.79930613
]
] |
[] | null | null | null | null | null | null | 79.046534
| 52.692667
| null |
CO_4753899206613763570312473
|
4753899206613763570312473885188569694635333961982299469550615174738269524053626536499524673416791579934384767281666674981540320366845281737288649849088690
|
7802863823754007171028778923274851256855354713179188219273958853899323255988199619736342432534961147927391174874638221237412101746807907176012751452433095
|
[
[
3.44891985,
0,
0
],
[
0,
3.24236397,
0
],
[
0,
-0.00006386,
4.61136204
]
] |
[
[
1.72445978,
1.62115016,
2.30568112
],
[
0,
0,
0
],
[
1.72445978,
0.63187658,
0.89868659
],
[
1.72445978,
2.61042373,
3.71267569
],
[
0,
0.98924808,
3.20436861
],
[
0,
2.25305223,
1.40699363
]
] |
[
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_1543"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
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