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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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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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| 2025-04-16T17:54:22
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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O15Ti8
|
O15Ti8
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A15B8
|
[
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| 2
| 3
|
[
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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_1120040026207182918662301
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| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 123.061034
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2891"
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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_1120036894542989847470466
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| 2025-04-16T16:05:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 37.093188
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
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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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O15Ti8
|
O15Ti8
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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"}
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PO_1120285876286385259924334
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| 2025-04-16T16:45:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,909.167016
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CO_6645629859319080252002872
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O16Ti8
|
O2Ti
|
A2B
|
[
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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"}
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PO_1120586129166301396751238
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| 2025-04-16T16:07:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.786228
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[] | null | null | null | null | null | null | 323.180347
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CO_1275039561676970743833119
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
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"}
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PO_1120686984482911494588420
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| 2025-04-16T16:00:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.102261
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[
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[] | null | null | null | null | null | null | 61.92113
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CO_3300786954037938505661572
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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8,
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8,
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3135"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1120654866696401842996502
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| 2025-04-16T16:03:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,945.760788
|
[
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[
8.63060347,
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33.50594534
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[] | null | null | null | null | null | null | 88.860934
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CO_9497073995534079330959886
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[
3.23703738,
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3029"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1120732324234152107889144
|
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| 2025-04-16T15:14:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,069.76339
|
[
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[
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14.31661251,
52.7522071
]
] |
[] | null | null | null | null | null | null | 186.867004
| 76.775956
| null |
CO_6238281944717585043063553
|
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[
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[
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[
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[
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1.53133699
],
[
5.83363598,
2.953528,
1.08902799
]
] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
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_507"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1120712310477763152169860
|
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| 2025-04-16T16:30:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.496726
|
[
[
0.00672339,
-0.00672339,
0
],
[
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0.00672339,
0
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[
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-41.00771874
],
[
0.02459202,
0.01507021,
41.00771874
]
] |
[] | null | null | null | null | null | null | 41.007729
| 27.341655
| null |
CO_5613721210380455531347764
|
5613721210380455531347764112833480598692717462257887109612748805484266317696354374897981254496819688118938527128385093954880005212861974294660910328059275
|
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|
[
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[
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0
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[
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[
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1.32059686
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[
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[
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3.50165138
],
[
3.07408058,
2.8733617,
1.78073607
]
] |
[
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_6626"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5731402609152202955702953
|
5731402609152202955702953769052441559961424642331788685545974011287581002148318360905754172553380976305732169327613867854851420054384610931542963921912036
| 2025-04-16T18:46:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,032.249416
|
[
[
10.04466001,
10.74028399,
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[
33.01513874,
6.82345124,
28.49732102
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[
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[
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[
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[
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[
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[
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O15Ti8
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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O14Ti8
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O7Ti4
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A7B4
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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true,
true,
true
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O31Ti16
|
O31Ti16
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A31B16
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[
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1
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[
"TiO2_7477"
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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| 2025-04-16T16:09:45
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.920652
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2621"
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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_5736008667370139370002980
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| 2025-04-16T16:29:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,941.15919
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[] | null | null | null | null | null | null | 58.224675
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3849"
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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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| 2025-04-16T15:42:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.298518
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[
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[] | null | null | null | null | null | null | 154.18597
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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| 2
| 3
|
[
1,
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"}
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PO_5737155130778865318546743
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| 2025-04-16T15:43:44
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,919.821937
|
[
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[] | null | null | null | null | null | null | 61.445736
| 58.845695
| null |
CO_1098188306206818567603915
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[
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[
4.09452741,
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3890"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5724682467915061193379561
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| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.442908
|
[
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0
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[
0.00056681,
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[
0.0239765,
0.01158579,
22.86209849
]
] |
[] | null | null | null | null | null | null | 22.862114
| 15.241677
| null |
CO_1158677747496634169706668
|
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[
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0
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[
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[
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[
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[
2.57781967,
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1.71884642
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6369"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5725121892329505153089045
|
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| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.458382
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
0,
1.00732469,
-5.22080183
],
[
0,
-1.00732469,
5.22080183
]
] |
[] | null | null | null | null | null | null | 5.355406
| 3.5575
| null |
CO_6279911967397506510183880
|
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[
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[
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0
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[
0,
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[
[
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[
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[
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[
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1.23816955,
3.16495355
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[
0,
2.81995533,
1.38968712
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] |
[
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_1643"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5726983149982297295002132
|
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| 2025-04-16T16:06:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.565068
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
-2.07273998,
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[
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[
0,
2.08750216,
20.01976936
],
[
0,
-2.08750216,
-20.01976936
]
] |
[] | null | null | null | null | null | null | 20.132497
| 13.420269
| null |
CO_7646945161240475216372944
|
764694516124047521637294459926618803225805963073213702197753815505442012622730421891771006670295044775431204645991600954178053979210371918433754622053006
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|
[
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[
0,
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0
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[
0,
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5.13199969
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[
[
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[
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[
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[
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3.56615216
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[
0,
2.5074291,
1.56584775
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] |
[
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_1519"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5730111017055109931881521
|
5730111017055109931881521877725319256268147686955564185227589052892713419178942212367663008007978264489050006275063185271545730342807456951739612160167569
| 2025-04-16T16:28:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.003629
|
[
[
0,
0,
0
],
[
0,
0,
0
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[
0,
-2.31057321,
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[
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7.16685213
],
[
0,
2.30825045,
-7.16856645
],
[
0,
-2.30825045,
7.16856645
]
] |
[] | null | null | null | null | null | null | 7.531027
| 5.020378
| null |
CO_9379689204705290095008004
|
9379689204705290095008004047155376383930395397365079954117673274877472481208179152677728047528163691332454409989265411528218254344809719542767698295565612
|
4932380557071798291639980748696801178138053706326994089111492100479153085899407627358021191958570330446093850508994884382643746954085367211998814004461417
|
[
[
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0,
0
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[
0,
3.99542915,
0
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[
0,
-0.00005867,
4.48420788
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[
[
1.55831828,
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2.24210404
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[
0,
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0
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[
1.55831828,
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[
0,
1.2190226,
3.11601097
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[
0,
2.77634778,
1.36819711
]
] |
[
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_1656"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5728603570298214049045253
|
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| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.62927
|
[
[
3.51208108,
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29.62320573
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[
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[
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[
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[
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[
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[
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38.2138041
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[
-7.81665731,
8.17171419,
-15.91594567
]
] |
[] | null | null | null | null | null | null | 84.875708
| 50.615469
| null |
CO_4636199684560283666395896
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[
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[
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O15Ti8
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O15Ti8
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A15B8
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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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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| 2025-04-16T16:50:09
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,961.473917
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
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O15Ti8
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A15B8
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data/MD/1440/MD_1083719174028611920121440.json
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{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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
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DFT-PBE
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O15Ti8
|
O15Ti8
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A15B8
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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| 2025-04-16T15:45:01
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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 | 62.763241
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CO_6890202195548920655538303
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[
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O16Ti8
|
O2Ti
|
A2B
|
[
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[
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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_1120806855637028950491799
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| 2025-04-16T17:19:38
|
DS_kvjft3au55qb_0
| 1
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_1121479435557433946853759
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
|
O2Ti
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A2B
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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_1121407751007168025283999
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| 2025-04-16T16:06:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.676011
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[] | null | null | null | null | null | null | 139.213728
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[
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true
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O16Ti8
|
O2Ti
|
A2B
|
[
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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"}
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PO_5747375772323773653141103
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| 2025-04-16T21:13:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.548664
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[
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[] | null | null | null | null | null | null | 90.418065
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CO_2918410054282935610096493
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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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
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DFT-PBE
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true
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O14Ti8
|
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_5749738540665579550961597
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| 2025-04-16T15:43:58
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,977.034019
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1624"
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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_5754885798033959686196538
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| 2025-04-16T18:08:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.3339
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CO_2597574531062014857465612
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[
1.92489098,
3.12552103,
1.46855598
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] |
[
true,
true,
true
] |
O30Ti16
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
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[
0.6521739130434783,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_7584"
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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_1122596806323884073746583
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| 2025-04-16T16:43:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.870845
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[
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[] | null | null | null | null | null | null | 98.018056
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CO_5705372190261061806766587
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3256"
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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_1122847942890667752243090
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| 2025-04-16T21:31:28
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -4,984.924684
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[
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[] | null | null | null | null | null | null | 35.549267
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CO_1981493879133114168217854
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_6666"
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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_1123262261687579449644597
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| 2025-04-16T15:09:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.330406
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[
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[
0,
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[] | null | null | null | null | null | null | 44.322922
| 29.548433
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CO_1313616161533424774740292
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1856"
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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_1123576293825373403109985
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| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.955323
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[
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[
0.02610334,
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47.22190868
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[] | null | null | null | null | null | null | 47.221919
| 31.483453
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CO_5757946406044014628459091
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[
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6643"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1123619199188627330078869
|
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| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.196953
|
[
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18.57668507
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14.06940415,
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[] | null | null | null | null | null | null | 55.723821
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CO_9046940566449158389949054
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[
3.55127134,
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2.94199639
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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] |
[
0.6666666666666666,
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[
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3742"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1123901929379883109413570
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| 2025-04-16T22:03:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.47647
|
[
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CO_3860777066165779396954128
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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|
[
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1
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[
"TiO2_2565"
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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_1123979945717753354469649
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| 2025-04-16T16:57:33
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,881.065644
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[] | null | null | null | null | null | null | 60.807158
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4234"
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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_1125003692224331151774185
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| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,885.773088
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[
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[] | null | null | null | null | null | null | 72.581123
| 63.680166
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CO_6165400848459694901266754
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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8,
8,
8,
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4126"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1121701277995616310515899
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| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,977.193394
|
[
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0
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[
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0
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[
0,
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[] | null | null | null | null | null | null | 37.108841
| 24.736955
| null |
CO_4666007075375568644656992
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[
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[
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1919"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1121708209761352823666660
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| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.054657
|
[
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O15Ti8
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O15Ti8
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A15B8
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
|
O15Ti8
|
A15B8
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[
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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| 2025-04-16T17:59:02
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DS_kvjft3au55qb_0
| 1
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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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[
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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
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DFT-PBE
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O30Ti16
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O15Ti8
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A15B8
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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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| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.981511
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[] | null | null | null | null | null | null | 98.92278
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O16Ti8
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O2Ti
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A2B
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[
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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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| 2025-04-16T18:40:35
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1267062141203439418302514
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true
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O16Ti8
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O2Ti
|
A2B
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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
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DFT-PBE
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CO_7590530559221382460010085
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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_1124339837957743179344812
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| 2025-04-16T18:41:17
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 74.965354
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CO_2917782257003669433264478
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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[
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| 2
| 3
|
[
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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"}
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PO_1124980042988788117919302
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| 2025-04-16T20:09:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.914429
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[
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[] | null | null | null | null | null | null | 54.784374
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CO_1244436280457502464456108
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 3
|
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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_5772335667153298016006999
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| 2025-04-16T16:32:30
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -18,974.912677
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[
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true,
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O14Ti8
|
O7Ti4
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A7B4
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_5722"
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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_5770013254056415563180061
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| 2025-04-16T21:26:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.720859
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[] | null | null | null | null | null | null | 144.771209
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CO_3647280511374637025244601
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[
true,
true,
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2228"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5770277341724007692646550
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| 2025-04-16T19:57:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.645369
|
[
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[] | null | null | null | null | null | null | 51.471597
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CO_6213310691324820281558626
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
0.3333333333333333
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| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4913"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_5770483175961166697916629
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| 2025-04-16T18:03:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.149035
|
[
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14.04993331,
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] |
[] | null | null | null | null | null | null | 68.787905
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CO_1518053028802021854542985
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[
1.92956499,
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4931"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5776352424538665437669321
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| 2025-04-16T16:50:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.885443
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[
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[
0,
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[] | null | null | null | null | null | null | 10.955236
| 7.301798
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CO_1006580164261744628510509
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[
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] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1727"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5774754752485326169698512
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| 2025-04-16T16:30:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.944677
|
[
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[
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[] | null | null | null | null | null | null | 67.364132
| 25.679328
| null |
CO_1354766825063433942326337
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[
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[
1.93149601,
2.91020902,
1.57180799
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5562"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5774520227520489660645367
|
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| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.392676
|
[
[
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29.8473821,
32.39481601
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[
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[
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[
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8.58508535,
-22.00602067
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[] | null | null | null | null | null | null | 100.289534
| 45.070419
| null |
CO_1109035539490025790776235
|
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[
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[
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[
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[
2.79898998,
4.67068499,
2.28735199
]
] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
22,
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22,
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22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2372"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5780137321330827792291667
|
5780137321330827792291667375948418916913491302670905706317267378647760441724752585025341975777207744648925505465795039364271540999255924012095025605813059
| 2025-04-16T17:04:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.462349
|
[
[
-0.12943205,
-0.25949404,
265.25524944
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-53.19492792
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[
0.06526188,
0.00873839,
53.19492792
]
] |
[] | null | null | null | null | null | null | 265.255408
| 142.8515
| null |
CO_3410158189977685663251839
|
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[
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[
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[
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[
2.38455852,
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1.78108187
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] |
[
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_6931"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5783405660851403277829113
|
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| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.653448
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[
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[
24.76368022,
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[] | null | null | null | null | null | null | 62.740897
| 26.91512
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CO_5348474930422784239676083
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[
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[
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[
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[
1.812894,
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4997"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5778125691555369533773934
|
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| 2025-04-16T20:03:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.367961
|
[
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0,
0,
0
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[
0,
0,
0
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100.2133904
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[
-174.53287838,
78.00538587,
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]
] |
[] | null | null | null | null | null | null | 215.895414
| 143.913645
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CO_2323296268465594089438699
|
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[
1.95919413,
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0
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[
-0.0000128,
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[
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[
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[
1.36141151,
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1.43421372
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] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1279"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5782526165592689400544571
|
5782526165592689400544571710390706536915813916222013021186103561189477110238885106337459180394819618016668686306324736650823127378430680745892052959991554
| 2025-04-16T15:18:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.565781
|
[
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[
21.30033555,
16.36571886,
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[] | null | null | null | null | null | null | 81.296572
| 47.548926
| null |
CO_9051292161604154715293426
|
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[
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[
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[
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[
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[
0.05100798,
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[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
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[
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22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_851"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5785120937694655630190234
|
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| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.752743
|
[
[
15.70150117,
37.76540237,
4.25865239
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[
4.24912351,
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[
9.88744541,
9.56497063,
-22.03883325
]
] |
[] | null | null | null | null | null | null | 73.986575
| 33.040381
| null |
CO_2937211180537945998934295
|
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[
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[
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[
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[
3.00271402,
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[
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[
0.01853898,
7.929043,
1.49637298
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[
5.85592598,
3.22520701,
1.4773
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
22,
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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_337"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5784348462918397525973567
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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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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| 2025-04-16T18:44:20
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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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_5756140839465221636618571
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| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,893.765768
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[] | null | null | null | null | null | null | 78.231212
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CO_7578498598472637173447721
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O16Ti8
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O2Ti
|
A2B
|
[
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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"}
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PO_5766506183584448119863919
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| 2025-04-16T18:47:35
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.402625
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[] | null | null | null | null | null | null | 31.418914
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CO_1132156055375758958552343
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4523"
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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_5768001982231889283175652
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| 2025-04-16T16:09:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.646589
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[] | null | null | null | null | null | null | 109.194336
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CO_1188908369903711456135203
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[
true,
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true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
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[
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8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2582"
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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_5767423375601219376969773
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| 2025-04-16T18:31:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.258693
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[
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[] | null | null | null | null | null | null | 56.534644
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CO_5799076995229826167446052
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[
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1.431427
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_756"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5769840908143292563610162
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| 2025-04-16T20:09:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.620125
|
[
[
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256.57760973
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67.36947305
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[
-0.0235705,
0.00424688,
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]
] |
[] | null | null | null | null | null | null | 256.577786
| 121.504099
| null |
CO_1839456762290096894377947
|
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[
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[
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[
1.90346146,
2.33603419,
1.50399062
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] |
[
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_6994"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5773390553376534664501157
|
577339055337653466450115742045753918817193543008647821193743093676561536287772878746080337982671463640676193005299903921155944545438253837868886957244430
| 2025-04-16T19:00:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.632425
|
[
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14.58452303,
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45.73679069
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[
-34.36298889,
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16.75809399
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] |
[] | null | null | null | null | null | null | 64.842147
| 32.291523
| null |
CO_2623249131138144173925978
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
0.6363636363636364,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5476"
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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_5773797910151329198151760
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| 2025-04-16T17:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.55366
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[
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[
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[
9.89287463,
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[] | null | null | null | null | null | null | 13.690501
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CO_1290019714002281403297755
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[
1.20273795,
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] |
[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1239"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5760900219876592236525341
|
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| 2025-04-16T20:16:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,908.469528
|
[
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[
0.02967837,
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15.54995362
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] |
[] | null | null | null | null | null | null | 2,291.827168
| 1,482.061806
| null |
CO_1155870825621323487823966
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7097"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5762952685538944059742892
|
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| 2025-04-16T15:23:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,909.335885
|
[
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[
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[] | null | null | null | null | null | null | 62.446723
| 55.197654
| null |
CO_2001723734386859161467493
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[
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[
4.14727196,
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3.24512084
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[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4446"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5759449767771337127940747
|
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| 2025-04-16T18:47:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.485766
|
[
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[
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[] | null | null | null | null | null | null | 73.063559
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CO_9678706751764770041311366
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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] |
[
0.6521739130434783,
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O2Ti
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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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_1124836465455877724911499
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| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 78.950215
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CO_7146673470852077039977963
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[
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
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8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5775"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1125462493339724181547329
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| 2025-04-16T17:15:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.648809
|
[
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[
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[] | null | null | null | null | null | null | 42.261493
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CO_7821596521338819403531472
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6530"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1125443840112220117581077
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| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,917.670106
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[
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[
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[] | null | null | null | null | null | null | 51.965685
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CO_5378071581721411621908606
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[
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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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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4490"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1125409193463304011515985
|
11254091934633040115159859185348742850039796049238218235619447462433427701941263904541422903644514845049713046336766488965872013619897078729599447541307618
| 2025-04-16T18:12:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,940.813827
|
[
[
1.68370886,
37.67913765,
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[
0.28696856,
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41.98956977
]
] |
[] | null | null | null | null | null | null | 66.110745
| 51.410625
| null |
CO_7622183489518866292242580
|
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[
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[
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[
3.48728818,
3.7025522,
2.68242469
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3900"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1125555388983918077924998
|
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| 2025-04-16T20:26:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.44833
|
[
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O15Ti8
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A15B8
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
|
O2Ti
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A2B
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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_1126261597904024708144939
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| 2025-04-16T21:29:37
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.116655
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[
1.861969,
2.604182,
1.67794502
]
] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6347"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1126234710257316489948951
|
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| 2025-04-16T17:57:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,919.470165
|
[
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[
-45.74751606,
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]
] |
[] | null | null | null | null | null | null | 67.812219
| 60.009157
| null |
CO_1319615401916797723757059
|
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[
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[
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[
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[
4.1597597,
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3.16525426
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4011"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1126882228034650466954202
|
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| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.606124
|
[
[
21.3544522,
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[
-25.21078778,
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6.69798607
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] |
[] | null | null | null | null | null | null | 66.619376
| 39.254017
| null |
CO_7516366825876902544689643
|
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
3.71855822,
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[
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[
5.84708603,
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[
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[
1.87540999,
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2.002606
],
[
1.87722301,
3.00505102,
1.62376198
]
] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
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_5605"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1126879778657303125350849
|
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| 2025-04-16T20:04:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.954103
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
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[
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[
2.45039484,
2.28908057,
-5.80125933
],
[
-2.45039484,
-2.28908057,
5.80125933
]
] |
[] | null | null | null | null | null | null | 6.700667
| 4.464703
| null |
CO_1330821485011836580543835
|
13308214850118365805438357815377924758713938800753175339053537450000700576084103546247761252294101890196077338168959672727007814605540713419509726790913026
|
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|
[
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0
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[
0.9667254,
4.7852912,
0
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[
-0.00000644,
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[
[
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2.4534018
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[
0,
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0
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[
1.74629037,
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[
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[
0.29495755,
1.46001739,
3.40966645
],
[
0.6717614,
3.32520978,
1.49713715
]
] |
[
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_1312"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1126111859996045403875407
|
11261118599960454038754071566019311165060482158543344090155735536634841766014613544164828844285667952889401716464171399434343320072390217080517566677188515
| 2025-04-16T19:01:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,975.886607
|
[
[
-0.05659342,
0.05659342,
0
],
[
0.05659342,
-0.05659342,
0
],
[
-0.0057299,
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-35.67114879
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[
0.0057299,
0.06443629,
35.67114879
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[
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-0.0057299,
-35.67114879
],
[
0.06443629,
0.0057299,
35.67114879
]
] |
[] | null | null | null | null | null | null | 35.671207
| 23.807483
| null |
CO_2815394856361706306765664
|
281539485636170630676566402353484588401003163270710473481422642815634113002364877337591803349711706590245644430901411584317428733179194868289133067483275
|
3830086274325329931688700182583544173672076359964422772272417809605841806160947860522126109291333125964021418300926561713125327415179487348536645606677535
|
[
[
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0,
0
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[
-0.00001096,
4.92507693,
0
],
[
-2.46257709,
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6.28549352
]
] |
[
[
-0.00021689,
3.69399424,
1.57137321
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[
2.46270563,
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4.7141199
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[
0.0000492,
1.23126087,
1.02385546
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[
2.46243941,
1.23123322,
5.26163771
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[
-0.00002782,
-1.23123949,
4.16660216
],
[
2.46251635,
3.6937335,
2.11889102
]
] |
[
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_7198"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1127573796566050136279391
|
11275737965660501362793912053988917225542948430724231961936917492909511370675010737955733284176193098817152240047263780710035807002491563469824724760485152
| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.338041
|
[
[
6.27619135,
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21.66653768
],
[
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25.53875464,
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[
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25.5375304,
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[
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[
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[
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[
31.25569433,
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[
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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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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| 2025-04-17T18:26:41
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1016298354828531883883987
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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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"}
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PO_1127704205071382853969570
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| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.007078
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CO_4012932458513208661699483
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3.21205902
],
[
5.677041,
6.09740401,
3.29533401
],
[
2.82782998,
7.98038399,
1.60083098
],
[
3.10241498,
3.16283702,
1.270876
],
[
0.12913301,
8.18173303,
1.754114
],
[
5.90951502,
3.27809299,
1.25327498
]
] |
[
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_598"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1127729221332287768339197
|
11277292213322877683391976848832942940770978771369002266547329859198732771737650463411032531290635093219045740201276042974620983239387664266392352843031235
| 2025-04-16T17:11:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,947.241012
|
[
[
52.09943561,
-90.97645684,
30.77767
],
[
-52.09943561,
90.97645684,
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[
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[
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],
[
44.03819339,
3.51016403,
20.05673793
]
] |
[] | null | null | null | null | null | null | 117.52602
| 64.476908
| null |
CO_7449170548849167255713761
|
7449170548849167255713761540185429584033018534686032302268860364752109644411138309929393331403677433440182171029763325207053067552912109967614351357341903
|
2143193209225265515145083484246197853604327399484554327361323833286057159757615586660866403850137910761693650364308053274997632890390102905284602438631961
|
[
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0,
0
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[
2.20387743,
5.28923462,
0
],
[
0,
0,
9.84242529
]
] |
[
[
3.25739265,
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3.65146958
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[
4.33030784,
2.15483913,
6.19095582
],
[
5.54106206,
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1.26970377
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[
2.04663847,
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8.57272168
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[
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[
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[
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[
6.64300079,
4.79945856,
3.65150904
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[
2.48003666,
1.86242948,
5.0225143
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[
5.10766377,
3.4268053,
4.81991109
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[
1.76396063,
1.86245085,
0.10133329
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[
5.82373993,
3.42678401,
9.74109178
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[
4.00572514,
0.78218786,
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],
[
3.58197534,
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],
[
4.72180123,
0.78216653,
5.0225462
],
[
2.86589916,
4.50706831,
4.81987914
],
[
1.53612995,
3.21721248,
2.65868463
],
[
6.05157048,
2.0720223,
7.18374076
],
[
3.75086264,
2.07197307,
2.26255937
],
[
3.83683779,
3.2172617,
7.57986586
],
[
0.43419131,
0.57259499,
2.2625279
],
[
7.15350918,
4.71663977,
7.57989728
],
[
2.73489916,
0.57264427,
7.18377212
],
[
4.85280127,
4.71659051,
2.65865322
]
] |
[
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_3213"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1128620757245365783768300
|
1128620757245365783768300886805493626184753688976556506837580290548098876169502152329973777362352992033756624423395703849650734179005930818083385531944289
| 2025-04-16T16:05:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.396769
|
[
[
16.4235153,
55.27094224,
3.58023226
],
[
72.36101895,
41.60206412,
58.52953211
],
[
-25.70183221,
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-26.59055526
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[
-100.38287651,
52.59993899,
70.22420677
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[
-36.85021216,
58.64131268,
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[
14.11982657,
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[
39.81523635,
45.86539007,
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],
[
0.58974883,
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],
[
-26.2848435,
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[
-29.23395773,
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15.35083811
],
[
25.0026819,
0.78991361,
21.12035509
],
[
32.37589103,
45.1606149,
0.54182387
],
[
16.9176172,
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30.81720652
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[
2.42239541,
61.0461962,
32.75290207
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[
-26.23248281,
12.95944327,
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],
[
-8.72164678,
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1.62794131
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[
-85.54705252,
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[
2.22046053,
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4.87237772
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[
-2.68500977,
16.09957137,
7.87861682
],
[
53.79516429,
14.30745425,
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[
23.16953137,
1.50178333,
13.16417685
],
[
42.42682654,
-2.05833455,
-2.80778129
]
] |
[] | null | null | null | null | null | null | 152.634189
| 63.536897
| null |
CO_3777633231134252476258244
|
3777633231134252476258244331734876158834833604303257983384782943952845442404419199097846829381259881530608613174007784027536797584371027530868372799838127
|
4865617894348462252341505960959062199178494884063535674777710194354669679134885218835088739341040092794137047104917119610002187733031256698706843935929460
|
[
[
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0,
0
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[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.88536802,
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1.31125201
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[
3.564138,
2.609545,
1.20701701
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[
0.078674,
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1.09284802
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[
-0.14999201,
2.69389803,
0.96932799
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[
5.8084382,
2.89173925,
3.71396084
],
[
-1.34502077,
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3.67166883
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[
1.84093124,
2.87175423,
3.84609984
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[
1.76416821,
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3.76587683
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[
3.82679598,
4.82841998,
0.980512
],
[
4.090854,
0.95074001,
0.787666
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[
-0.22923699,
4.63998398,
0.64054699
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[
7.02015298,
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0.54036898
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[
5.86820221,
4.79288721,
3.90600482
],
[
5.35398025,
0.85406224,
3.75324579
],
[
2.16956121,
4.77623421,
4.26425681
],
[
1.8437182,
1.11946124,
4.13040381
],
[
3.77661923,
2.87356323,
3.22970883
],
[
0.08877123,
2.97635924,
3.10808479
],
[
5.84595999,
6.547509,
1.90164401
],
[
5.48601601,
2.74974099,
1.65155601
],
[
1.85893401,
6.72803301,
1.74970399
],
[
1.605712,
2.408084,
1.14380202
]
] |
[
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_5848"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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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