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DS_kvjft3au55qb_0
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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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[
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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_4203172706074833225591094
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| 2025-04-16T17:30:41
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,900.708934
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[] | null | null | null | null | null | null | 80.652457
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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_4204152209182026149402282
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| 2025-04-16T19:49:42
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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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_4205204362240368119224662
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| 2025-04-16T16:54:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.792154
|
[
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[] | null | null | null | null | null | null | 97.724187
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CO_7374337126629928630622697
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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
] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4744"
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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_4210820585617636206295665
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| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.414022
|
[
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[
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] |
[] | null | null | null | null | null | null | 37.932419
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CO_1110821052656758874214431
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4566"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4211772705757055252431037
|
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| 2025-04-16T20:42:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,882.709101
|
[
[
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[
0.01991166,
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[] | null | null | null | null | null | null | 2,888.065607
| 1,863.09825
| null |
CO_9230777020623193861570751
|
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[
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[
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[
2.60561641,
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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_7122"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4227181489921469387946108
|
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| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.082883
|
[
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[
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[] | null | null | null | null | null | null | 101.426044
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CO_2219606240227749868601125
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true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
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[
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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
|
Quantum ESPRESSO
|
DFT-PBE
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[
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true
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O14Ti8
|
O7Ti4
|
A7B4
|
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| 3
|
[
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1,
1
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[
"TiO2_5795"
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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_4230973460226094012863348
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| 2025-04-16T18:54:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.966539
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[] | null | null | null | null | null | null | 97.629435
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CO_7896944176778936867565962
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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] | 22
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2375"
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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_4233767155640799132317311
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| 2025-04-16T19:57:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.66891
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[
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[] | null | null | null | null | null | null | 60.695644
| 34.000403
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CO_1012825550285455543413301
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[
1.85512901,
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5839"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4232464028993289888003043
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| 2025-04-16T15:44:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,936.917688
|
[
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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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_4222376669534049763837346
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4226519392540380294182494
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
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_4226140022189866785049031
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| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,944.024494
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[
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O16Ti8
|
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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PO_4212507164421846297222401
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| 2025-04-16T17:39:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.38366
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[
1.90706536,
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[
true,
true,
true
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O30Ti16
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
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[
0.6521739130434783,
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8,
8,
8,
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8,
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8,
8,
8
] | 46
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7536"
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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_4217762659387049456728757
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| 2025-04-16T15:45:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.657169
|
[
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[] | null | null | null | null | null | null | 140.149892
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CO_2002025621858120678541063
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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
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_347"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4217074341047634043393898
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| 2025-04-16T17:08:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.119489
|
[
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[
-3.06656864,
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2.47155876
]
] |
[] | null | null | null | null | null | null | 34.610784
| 23.167211
| null |
CO_5287529711139525873707854
|
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[
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[
2.88635245,
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2.39115451
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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,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3735"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4217392253726265596629053
|
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| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.829476
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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0,
1.50722643,
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[
0,
-1.50722643,
3.84568015
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] |
[] | null | null | null | null | null | null | 4.130495
| 2.752847
| null |
CO_1110523097177370507182300
|
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[
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[
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[
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[
0,
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3.33545518
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[
0,
3.16074177,
1.46455184
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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_1680"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4214010918093926849459018
|
4214010918093926849459018518269585922508603996070488093248567259305338078666309510132066331240195767215233210447249063030893019093040658285643813678454189
| 2025-04-16T16:46:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.110947
|
[
[
-0.13108323,
-0.28944506,
293.0603256
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[
0.13108323,
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[
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101.60976716
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[
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-2.06483399
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[
0.04209003,
0.00970385,
2.06483399
]
] |
[] | null | null | null | null | null | null | 293.060498
| 132.245232
| null |
CO_1002680842823933861160225
|
10026808428239338611602254230320647423843078371054875458856576211956178756130704412823744993963018795253211920645117465606523424302267861947363314646531830
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[
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[
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[
[
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[
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[
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3.17630954
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[
2.11025723,
2.33959797,
1.61528578
]
] |
[
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_6804"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4234206427918941495566636
|
4234206427918941495566636700903339835717305372662091580195265779789800723419766281983863111665322884618067072446123665690936616752066225271910844007108693
| 2025-04-16T18:10:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,930.286162
|
[
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27.69347763
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[] | null | null | null | null | null | null | 1,707.914808
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CO_7354780480523075590132226
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[
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7115"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4235178301623539570028529
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| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,867.866081
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[
[
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[
0.01456625,
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[] | null | null | null | null | null | null | 3,223.910873
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CO_3260065321004561666374232
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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_7121"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4241418230315962433544305
|
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| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.630793
|
[
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[
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[] | null | null | null | null | null | null | 67.408799
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| null |
CO_1138936016816603795013845
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[
1.86924699,
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1.65173
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] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6269"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4241941150829666331765978
|
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| 2025-04-16T17:58:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.066736
|
[
[
19.0252898,
26.3944409,
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[
-16.96466052,
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1.25665283
]
] |
[] | null | null | null | null | null | null | 93.58841
| 62.204949
| null |
CO_9958332870177461502140078
|
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[
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[
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[
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[
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],
[
2.72012273,
4.41681419,
2.25344404
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
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22,
22,
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22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3713"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4241094053123177352348960
|
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| 2025-04-16T16:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.14307
|
[
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32.69258694,
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24.55069806
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[
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[] | null | null | null | null | null | null | 121.728872
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CO_6770417174041308318868914
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[
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[
1.98413798,
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[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5933"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4239966653182370098408407
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| 2025-04-16T18:03:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.440732
|
[
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[
45.80945434,
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16.96480066
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[] | null | null | null | null | null | null | 158.683318
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CO_1157940727450059320530535
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[
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[
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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
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3329"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4247466655141449197635551
|
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| 2025-04-16T17:11:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.034564
|
[
[
0.00032871,
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[
0.01050142,
0.01010277,
14.96015581
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] |
[] | null | null | null | null | null | null | 14.960163
| 9.973597
| null |
CO_4122865995755935664240759
|
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[
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[
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[
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[
2.50345948,
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1.66926431
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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_6367"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4237604690509551928526866
|
4237604690509551928526866144571318932519448950226815523583752422899526172872147803330374962637601753313201227572997287648308828196220815689532766334019590
| 2025-04-16T17:28:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,956.214217
|
[
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[
29.60841525,
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20.22524444
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] |
[] | null | null | null | null | null | null | 70.284353
| 38.59648
| null |
CO_5486652386432906977665151
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[
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[
4.01612355,
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2.54198029
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
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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_3413"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4240174539153785419462805
|
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| 2025-04-16T15:45:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.634026
|
[
[
6.79826465,
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1.65568168
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[
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[] | null | null | null | null | null | null | 50.538265
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CO_7363208955996060914263339
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[
1.80087099,
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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,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4879"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4242537030312832444492537
|
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| 2025-04-16T15:14:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,885.413669
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[
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0.02187061,
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[] | null | null | null | null | null | null | 2,825.812966
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CO_1146886662801829488230744
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[
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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_7116"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4253817506071302534104460
|
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| 2025-04-16T15:44:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.141026
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[
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[] | null | null | null | null | null | null | 115.12961
| 44.173513
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CO_1256616217396212650267458
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[
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[
1.77439699,
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[
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_5774"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4253609462424440896520781
|
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| 2025-04-16T16:25:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.570718
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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26.09478122,
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34.69456589,
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34.69082269,
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17.8822992
],
[
-34.69082269,
26.08956888,
-17.8822992
]
] |
[] | null | null | null | null | null | null | 46.950008
| 31.298558
| null |
CO_1298279923419387023686296
|
1298279923419387023686296641456685739572762869136649596712931109963784681562998327670578595158056302359557061571733301025954891028855620163970126480525451
|
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|
[
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[
2.13266444,
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[
-0.00001393,
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[
[
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[
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[
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[
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3.5555705
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[
1.48195316,
3.12649817,
1.56120139
]
] |
[
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_1271"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4253760747304154489191998
|
4253760747304154489191998890056757256044916613073431563239179299617189836879831869457822609061117044619107405249436964858805902489609219433311189119286626
| 2025-04-16T18:58:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,913.842422
|
[
[
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[
17.10444024,
57.33995998,
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]
] |
[] | null | null | null | null | null | null | 120.887868
| 76.605182
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CO_1227134642186145075475318
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[
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[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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8,
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8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3346"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4262551516036593684285453
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| 2025-04-16T17:47:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,070.276344
|
[
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[] | null | null | null | null | null | null | 121.924958
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| null |
CO_1035594422974426797428112
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[
2.46326099,
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2214"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4261087580031679545418750
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| 2025-04-16T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,070.412669
|
[
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[
23.72721594,
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31.1913911
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[] | null | null | null | null | null | null | 129.186988
| 64.910582
| null |
CO_1150598896890694061242580
|
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[
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[
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[
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[
1.606986,
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0.72422198
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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_5676"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4261404114117446971648423
|
4261404114117446971648423830408612694572685152133129065067924976606267760168743250764047694663651774091916333162330869296646841154596976563316638141929879
| 2025-04-16T16:54:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,965.389641
|
[
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658.66658349
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[
0.04863137,
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52.1306321
]
] |
[] | null | null | null | null | null | null | 658.666809
| 404.408684
| null |
CO_1231415511399987880515045
|
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[
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[
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[
2.79814984,
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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_7164"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4261528038495360008210214
|
4261528038495360008210214566670611105531587237290214301525510407338846822661232343947348105156935940803609095584271320051810810072503752379883056542294625
| 2025-04-16T16:01:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -78,964.896614
|
[
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O62Ti32
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O31Ti16
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A31B16
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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_4268142589806233869492672
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| 2025-04-16T16:29:57
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O4Ti2
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O2Ti
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A2B
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|
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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_4251702971180803407331563
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| 2025-04-16T20:10:51
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
5.66160148,
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
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8,
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8,
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8,
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8,
8,
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] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3258"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4249708153668182545670124
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| 2025-04-16T18:27:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.04586
|
[
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[
140.00311117,
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] |
[] | null | null | null | null | null | null | 152.747298
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CO_1106550359826528754177472
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[
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[
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4746"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4255760876544970992899410
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| 2025-04-16T16:32:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.586746
|
[
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[
0.16567299,
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] |
[] | null | null | null | null | null | null | 80.772835
| 52.454635
| null |
CO_8389488608738129979744707
|
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[
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[
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[
3.09090601,
4.32354101,
2.25204301
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] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
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[
22,
22,
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22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2586"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4254387581299468513455471
|
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| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.695107
|
[
[
0.01004672,
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0
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[
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[
-0.01360787,
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13.78435944
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[] | null | null | null | null | null | null | 13.784367
| 9.194314
| null |
CO_1255106457038215484757164
|
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[
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[
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[
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[
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3.14339441
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[
2.64444991,
2.63320581,
1.59854707
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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_6495"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4256106261776336103979594
|
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| 2025-04-16T16:54:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.803407
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
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32.99885816,
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[
0,
32.99137912,
11.90433348
],
[
0,
-32.99137912,
-11.90433348
]
] |
[] | null | null | null | null | null | null | 35.092884
| 23.388765
| null |
CO_2004359327781348268938131
|
2004359327781348268938131272789015640430752472609261297234004320943007207014101694027515223479648133517859282651406725997044005508527437537337183487543181
|
12865943397642801593353820271903311025534922480367828370036953645929808712820010985125509266141453322527453193134363943661395768951717698945572159093374952
|
[
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0
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[
0,
2.70545639,
0
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[
0,
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5.36796942
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[
[
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[
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0
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[
2.01446575,
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[
0,
0.82541371,
3.7301238
],
[
0,
1.87995587,
1.63784537
]
] |
[
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_1766"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4271403629264435990609171
|
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| 2025-04-16T18:58:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.332232
|
[
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CO_1001048399002539887760861
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[
true,
true,
true
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O14Ti8
|
O7Ti4
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A7B4
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[
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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_4277547450266117111185085
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| 2025-04-16T15:43:39
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,886.544901
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[
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[] | null | null | null | null | null | null | 299.679601
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CO_1189455659507964548918345
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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,
8,
8,
8,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4274"
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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_4276407830780867570351220
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| 2025-04-16T18:33:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.855838
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[
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[
12.1658564,
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[] | null | null | null | null | null | null | 65.686546
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CO_8598961785527999766470948
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3.34259295,
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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,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3034"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4276970301584199652523684
|
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| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.215367
|
[
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0
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[
0,
0,
0
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[
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[
8.50151429,
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[] | null | null | null | null | null | null | 17.169528
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CO_1135838799408121868228700
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[
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[
0.68783225,
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1.53295383
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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_1323"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4264655825827516145406235
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| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.548622
|
[
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O14Ti8
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O7Ti4
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A7B4
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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PO_4290076750762410845175019
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 110.344137
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CO_8088510740894203533308186
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O16Ti8
|
O2Ti
|
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_4290122221056714011789505
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| 2025-04-17T18:16:17
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.841603
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[] | null | null | null | null | null | null | 50.664131
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CO_8682306255781941890114173
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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|
[
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_4300802213233014098737451
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| 2025-04-16T18:54:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,937.796082
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[] | null | null | null | null | null | null | 83.53654
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CO_1059246049285100125606177
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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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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3202"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4300207165905288371878618
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| 2025-04-16T16:52:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.648557
|
[
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[] | null | null | null | null | null | null | 101.081086
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CO_4368657417472892920105990
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
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8,
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8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5196"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4275607143809273369104642
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| 2025-04-16T15:43:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.085115
|
[
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[
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] |
[] | null | null | null | null | null | null | 105.443344
| 42.37751
| null |
CO_1164449209667995776517274
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[
1.83692399,
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[
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,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6036"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4269862019845840126722544
|
4269862019845840126722544599141017171173602189819877862761669409756412877112080403623316890644634462698435854651559390555605252852539386277063724360912989
| 2025-04-16T18:54:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.728739
|
[
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[
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] |
[] | null | null | null | null | null | null | 72.957769
| 37.331446
| null |
CO_1316077568108470996526887
|
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[
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[
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[
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[
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6.67828902
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[
2.65382899,
4.74081998,
2.27601501
]
] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
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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_2112"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4281128538781958331558181
|
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| 2025-04-16T16:09:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.642126
|
[
[
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22.09227831
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CO_5344419583882877142035703
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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_3019"
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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_4270167762721480632316855
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| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,981.559355
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[
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[] | null | null | null | null | null | null | 220.21704
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CO_1224910297508934322806386
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1151"
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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_4285517913125475294794954
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| 2025-04-16T18:10:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.410792
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[
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[] | null | null | null | null | null | null | 64.897487
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CO_7883040208496038404054358
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3023"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4283316084787635272925941
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4283316084787635272925941843313408369374246282154344195793792024470898341095282501939800138334327995219807293671856480253914870942490304138197930331683006
| 2025-04-17T18:48:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.215857
|
[
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[] | null | null | null | null | null | null | 63.227303
| 36.876223
| null |
CO_3961550299865884693477301
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[
1.73895,
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] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
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8,
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8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5961"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4287146064643035601734722
|
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| 2025-04-16T22:03:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.600298
|
[
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[] | null | null | null | null | null | null | 62.727082
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CO_7860152605679187514607893
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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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8,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2518"
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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_4287277930115002206059366
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| 2025-04-16T18:33:20
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.912488
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[
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0,
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[] | null | null | null | null | null | null | 54.382184
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CO_6224588299623443143049068
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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[
22,
22,
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8
] | 6
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1762"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4288570760749428756687455
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| 2025-04-16T19:00:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.78285
|
[
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[
0.03012627,
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[] | null | null | null | null | null | null | 17.909244
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CO_2117820546413120712127613
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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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_6398"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4291308214816267630669026
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| 2025-04-16T19:57:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,890.699384
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[
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[
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92.58363286
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[] | null | null | null | null | null | null | 141.48667
| 90.139455
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CO_8046843045368017374311249
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[
4.26801951,
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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,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4217"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4291572485888733930877072
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| 2025-04-16T19:00:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.28609
|
[
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[
21.22760877,
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] |
[] | null | null | null | null | null | null | 87.941988
| 45.841262
| null |
CO_1243540024569248115906595
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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_5284"
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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_4290203834185732145648349
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| 2025-04-16T17:11:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.054918
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CO_5873561683499676350992878
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[
true,
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_5531"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4304893183771847080570787
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| 2025-04-16T20:44:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.715493
|
[
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[
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[] | null | null | null | null | null | null | 60.242054
| 25.850267
| null |
CO_3436054589195518667670374
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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
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_110"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4305021440535886919032899
|
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| 2025-04-16T18:30:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.700842
|
[
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[
-28.40272363,
11.64263587,
-1.27538923
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] |
[] | null | null | null | null | null | null | 65.627065
| 32.572805
| null |
CO_3937730066704812250480040
|
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1.61795801
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[
1.91568499,
2.80609599,
1.63495699
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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,
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8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4904"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4303105322724798172382203
|
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| 2025-04-16T21:17:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.232103
|
[
[
0,
0,
0
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[
0,
0,
0
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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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O30Ti16
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O15Ti8
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A15B8
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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_4328278033911855045173273
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| 2025-04-16T20:03:53
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4328660285142307163108253
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| 2025-04-16T19:00:21
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,958.273633
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[] | null | null | null | null | null | null | 55.9257
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CO_3628910282473563836003181
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true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 3
|
[
1,
1,
1
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[
"TiO2_2990"
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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_4333378695500557679785877
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| 2025-04-16T16:07:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,077.214443
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[] | null | null | null | null | null | null | 1.481593
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CO_8339053232554136418687432
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2181"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4325344193913318404357653
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| 2025-04-16T16:07:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.008444
|
[
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[] | null | null | null | null | null | null | 37.110851
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CO_5245246977725017572832008
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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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_7041"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4325155987978150397178948
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| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,943.704414
|
[
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[
0.03930549,
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35.60648855
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] |
[] | null | null | null | null | null | null | 1,280.57739
| 810.577913
| null |
CO_2536993739887590632861861
|
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[
2.78198644,
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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_7054"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4335117906831445586946492
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| 2025-04-16T20:16:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,867.585049
|
[
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[
132.23540008,
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[] | null | null | null | null | null | null | 355.053801
| 205.856882
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CO_1025537075079679107996383
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[
3.62261223,
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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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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4117"
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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_4313906304030844617311397
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| 2025-04-16T16:20:59
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,931.799473
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[] | null | null | null | null | null | null | 49.198109
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CO_7273555530892980578143690
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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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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4420"
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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_4313126837088541941959836
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| 2025-04-16T20:21:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,908.477201
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[
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[
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[] | null | null | null | null | null | null | 71.392695
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CO_1202804820688819661675808
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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,
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4394"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4306711351130415218806800
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| 2025-04-16T18:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,977.447762
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[
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[
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[
0,
79.52201546,
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[] | null | null | null | null | null | null | 112.461113
| 74.937852
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CO_1207037588936415910673676
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[
0,
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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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_1896"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4312675623676465542093140
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| 2025-04-16T20:03:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.492787
|
[
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0,
0
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[
0,
0,
0
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[
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[
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24.73960603,
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[
0,
-24.73960603,
24.73960603
]
] |
[] | null | null | null | null | null | null | 34.987086
| 23.319451
| null |
CO_1252279224263327426943185
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12522792242633274269431850831681209163519853335338735192469121760802480725424475354549804308443087585312037941422041323085500775733672523394350655319100645
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[
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[
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[
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[
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[
0,
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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_1959"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4314356220522371972676340
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| 2025-04-16T15:18:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,917.696546
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[
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[] | null | null | null | null | null | null | 90.008127
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CO_1481491850408245767760207
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true,
true,
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_4317512912321762322477450
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| 2025-04-16T17:10:51
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.426218
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[] | null | null | null | null | null | null | 16.267501
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CO_2802677641941710684230153
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[
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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_3815"
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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_4317757490199855889142976
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| 2025-04-16T16:41:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.576392
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[
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[] | null | null | null | null | null | null | 111.139507
| 57.888252
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CO_1164616504531613565529123
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[
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
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_243"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4318673532315099352196956
|
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| 2025-04-16T17:27:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.817258
|
[
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0
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[
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[
0.0050303,
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33.70181453
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[] | null | null | null | null | null | null | 33.701816
| 22.475156
| null |
CO_6319880712142951528176773
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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_6638"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4318281306734265620147718
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| 2025-04-16T19:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,911.948417
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[
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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
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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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PO_4318758209624207178584819
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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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_4324610227316978467948286
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| 2025-04-16T18:04:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.545055
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[
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[] | null | null | null | null | null | null | 69.56889
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CO_1323804587761415189543777
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
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[
0.6521739130434783,
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8,
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8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_936"
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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_4328108250094722343581382
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| 2025-04-16T17:32:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.150671
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[
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[] | null | null | null | null | null | null | 189.889357
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CO_1183603833426579706588357
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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,
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[
22,
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8,
8
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1274"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4341442416467251730527604
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| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.633807
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[
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[
0,
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17.01769986
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] |
[] | null | null | null | null | null | null | 39.454437
| 26.289847
| null |
CO_1172579939660839035220619
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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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[
0,
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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_1830"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4348200267188016229227855
|
4348200267188016229227855061452040798150036352132290995435907951224355559769362697924609333283242557894255124955680758375886162912299634943058943116074394
| 2025-04-16T16:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.38142
|
[
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[] | null | null | null | null | null | null | 51.574063
| 29.026331
| null |
CO_1056066057018922913408035
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[
5.89140801,
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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_599"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4353344004797983385865658
|
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| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.898625
|
[
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15.86032478,
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[
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[
-10.04731857,
3.84488259,
-0.57313247
]
] |
[] | null | null | null | null | null | null | 53.091953
| 24.602759
| null |
CO_1319590868095611114924484
|
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[
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[
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[
1.89030401,
2.76950899,
1.64296698
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
22,
22,
22,
22,
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_5031"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4351255826247974860252413
|
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| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.70685
|
[
[
19.9012654,
12.45216018,
-26.53487831
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[
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[
13.45207576,
-8.95179116,
6.33635981
]
] |
[] | null | null | null | null | null | null | 50.430407
| 28.131008
| null |
CO_1064745039202023571653734
|
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|
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[
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[
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[
4.33343001,
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[
4.60021298,
0.96310302,
0.85707802
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[
1.48729002,
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1.02596298
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[
1.41750699,
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[
4.61855199,
8.33234999,
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[
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[
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[
1.45829698,
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3.82442198
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[
3.05570302,
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[
0.08831201,
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[
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[
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[
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1.34465701
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[
0.020449,
7.75061401,
1.43904303
],
[
0.00983,
3.32063,
1.508222
]
] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
] |
[
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
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_907"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4354896238646252462316343
|
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| 2025-04-16T16:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.473895
|
[
[
20.53588853,
5.03178202,
36.30210573
],
[
31.82151564,
14.91412693,
40.52617544
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2.94434272,
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[
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[
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CO_1370020056720962809620865
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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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PO_4357537264786940673374696
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.417474
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[] | null | null | null | null | null | null | 116.416722
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CO_3989438058894253719842598
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[
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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_242"
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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_4357120973653289773343819
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| 2025-04-16T18:08:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.421701
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[
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[] | null | null | null | null | null | null | 37.178375
| 23.559111
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CO_5090657978816126720058126
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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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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4570"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4357689296219799657940733
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| 2025-04-16T16:04:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.788377
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[
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0
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[
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[] | null | null | null | null | null | null | 56.833688
| 37.90059
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CO_3082950514188310396741996
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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",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6575"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4362352385150412748660349
|
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| 2025-04-16T16:09:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,906.403512
|
[
[
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[
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[
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[
0.03177746,
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17.69031308
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[] | null | null | null | null | null | null | 2,420.140464
| 1,590.635451
| null |
CO_7176387131815108883830970
|
717638713181510888383097011516877976495469321275662381310708732940472745541501830621119056208938322460912959736432578425314614779902323915067010452165722
|
11553512769739615950183846283417319525253959571186786255750969829960410319697908764967461975653517221037720417411640848752930224997846855636289194277000868
|
[
[
6.04700566,
0,
0
],
[
-0.00000748,
2.01566855,
0
],
[
-3.02354131,
-1.00796544,
6.85984401
]
] |
[
[
-0.00025879,
1.51179948,
1.71496058
],
[
3.02371549,
-0.50409642,
5.14488242
],
[
0.00006384,
0.50389529,
1.11741235
],
[
3.02339269,
0.50380772,
5.7424307
],
[
-0.00002774,
-0.50397994,
4.54733419
],
[
3.02348416,
1.51168289,
2.31250887
]
] |
[
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_6887"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4362899014128623402711553
|
4362899014128623402711553363549872022645023370971240408087071543749823410184153419584271361648274737638843058314093624210844588241313538473389549810778290
| 2025-04-16T16:32:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.902232
|
[
[
13.00243563,
24.15610494,
41.81431892
],
[
-6.11522675,
-19.33074278,
18.62443506
],
[
-31.231683,
-27.43833551,
123.2991058
],
[
-14.11644039,
19.4366182,
-21.69789526
],
[
-40.39470744,
2.2074543,
0.52621514
],
[
-29.45563638,
23.80448321,
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],
[
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18.30748037
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[
-18.50713467,
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43.10976647
],
[
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[
10.82949435,
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[
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22.5085249
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[
7.2218575,
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[
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],
[
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[
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11.41035077
],
[
8.77578438,
24.82775269,
24.8082609
],
[
-10.21618209,
-22.89036378,
-9.73466654
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[
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[
3.54299784,
27.0033596,
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[
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[
12.70055088,
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-61.22679273
],
[
25.86924754,
-24.46843505,
-30.17010887
]
] |
[] | null | null | null | null | null | null | 133.625877
| 45.937602
| null |
CO_2374668542355367158892067
|
2374668542355367158892067684769561730464278335970478541910031511271407160243226253950861105487955151098495926024512546258865827363236699203429812432001581
|
4158996863118250905406323524352785341170028134620798039272883289123501964220856843591536249211014950813665734840671861118072585919186746789110098333582774
|
[
[
7.60600008,
0,
0
],
[
0,
7.60600008,
0
],
[
-1.89786986,
-1.89786986,
4.85670466
]
] |
[
[
3.74070101,
6.436394,
1.05293699
],
[
3.78167901,
2.81690702,
1.19092102
],
[
0.05926103,
6.76401002,
1.082974
],
[
-0.04810602,
2.97146001,
1.23160703
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[
5.77452625,
2.87882621,
3.60899482
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[
5.95428024,
-0.90022978,
3.7504638
],
[
1.96226423,
2.73232222,
3.54160082
],
[
1.92524823,
-1.0026958,
3.7566048
],
[
3.38109702,
4.58902802,
0.67880101
],
[
3.66750299,
0.858661,
1.13657002
],
[
0.11239,
4.83103602,
0.68010098
],
[
-0.183599,
1.067197,
0.77270399
],
[
-1.64977876,
4.8368512,
4.26793083
],
[
5.66313221,
1.09122821,
3.83660481
],
[
1.78289722,
4.6562592,
4.04183081
],
[
1.84060421,
0.81813925,
3.92839383
],
[
3.80289124,
3.14511424,
3.29428179
],
[
-0.06596676,
2.97455723,
3.09313982
],
[
5.60565197,
6.29153501,
1.88824
],
[
5.590813,
3.04327101,
1.54924599
],
[
1.76247399,
6.62107501,
1.99056002
],
[
1.79327301,
2.94466301,
1.71200302
]
] |
[
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_5878"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4366829272457740364724353
|
4366829272457740364724353546994098111733412911861567986458589509256809877749759266103479440401828819172196585631003916905259784352680133540921309904798043
| 2025-04-16T17:10:24
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,900.174177
|
[
[
0.58133208,
-0.00179813,
60.9481846
],
[
-0.58133208,
0.00179813,
-60.9481846
],
[
0.59041333,
-0.0103055,
-60.98327123
],
[
-0.59041333,
0.0103055,
60.98327123
],
[
0.58133208,
-0.00179813,
-60.9481846
],
[
-0.58133208,
0.00179813,
60.9481846
],
[
-0.59041333,
0.0103055,
-60.98327123
],
[
0.59041333,
-0.0103055,
60.98327123
],
[
65.49528884,
13.36133341,
-43.32826873
],
[
-65.49528884,
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43.32826873
],
[
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13.37195374,
-43.33143804
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[
65.50507677,
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43.33143804
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[
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-13.36133341,
-43.32826873
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[
65.49528884,
13.36133341,
43.32826873
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[
65.50507677,
-13.37195374,
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],
[
-65.50507677,
13.37195374,
43.33143804
],
[
-37.6238735,
10.86365035,
13.14911371
],
[
37.6238735,
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-13.14911371
],
[
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-13.16078359
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[
37.65966681,
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13.16078359
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[
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10.86365035,
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[
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13.14911371
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[
37.65966681,
10.86330749,
-13.16078359
],
[
-37.65966681,
-10.86330749,
13.16078359
]
] |
[] | null | null | null | null | null | null | 79.670181
| 60.653517
| null |
CO_9516802546277850232394781
|
9516802546277850232394781649651417079006676507611871247127345410011125156930480322381317288045099746833885773314791083293872525014923515045306682907541813
|
6332453798315510308520505039589908159369652272680220297131456477433838937331757851788702526515586288206235329337078767606512316510787456108958664504832193
|
[
[
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0,
0
],
[
0.00002658,
3.40842511,
0
],
[
0,
0,
13.06757551
]
] |
[
[
3.06017775,
2.01982952,
4.84797733
],
[
5.38279517,
1.38859547,
8.2195983
],
[
7.2815067,
1.38859663,
1.68575827
],
[
1.16146622,
2.01982854,
11.38181747
],
[
3.06016457,
0.31561702,
1.68581066
],
[
5.38280834,
3.09280809,
11.38176509
],
[
1.16145305,
0.3156158,
8.21954591
],
[
7.28151987,
3.09280931,
4.84802972
],
[
2.67225522,
1.2001644,
6.66828374
],
[
5.77071776,
2.20826059,
6.39929189
],
[
1.5492861,
1.20017813,
0.13453802
],
[
6.89368693,
2.20824686,
12.93303725
],
[
5.77070458,
0.50404804,
0.13449563
],
[
2.67226833,
2.90437696,
12.93307964
],
[
6.89367376,
0.50403431,
6.66832619
],
[
1.54929909,
2.90439074,
6.39924944
],
[
0.30676795,
2.07319736,
3.52987814
],
[
8.13620496,
1.33522764,
9.53769749
],
[
4.52825212,
1.33519595,
3.00395117
],
[
3.91472086,
2.0732291,
10.06362422
],
[
0.30675478,
0.3689848,
3.00390944
],
[
8.13621814,
3.03944019,
10.06366595
],
[
3.91470769,
0.36901648,
9.53773911
],
[
4.52826529,
3.03940851,
3.52983646
]
] |
[
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_4084"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4370831835432999224364165
|
4370831835432999224364165705787063210889337875955723817111845350532316005535070269467654650080549289481073320352717723402746534733341720387212494104367871
| 2025-04-16T19:57:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,981.228978
|
[
[
-0.05159088,
0.05159088,
0
],
[
0.05159088,
-0.05159088,
0
],
[
-0.01218771,
-0.07116675,
-36.14971163
],
[
0.01218771,
0.07116675,
36.14971163
],
[
-0.07116675,
-0.01218771,
-36.14971163
],
[
0.07116675,
0.01218771,
36.14971163
]
] |
[] | null | null | null | null | null | null | 36.149784
| 24.124176
| null |
CO_8117008573829065727600280
|
8117008573829065727600280605191874660482475122908935943013045234647949657773285084681687586806154471532837428485482969754741179344572742725121490959795375
|
1780690589771987206197521026500423486990652589056728493771158279798341533314074278908130155696817813401514729001404616731336449296264474158360671624663059
|
[
[
4.60180934,
0,
0
],
[
-0.00001024,
4.60180934,
0
],
[
-2.30094076,
-2.30094588,
5.87293217
]
] |
[
[
-0.00020265,
3.4515313,
1.46823288
],
[
2.30106086,
-1.15066797,
4.4046989
],
[
0.00004597,
1.15044452,
0.9566526
],
[
2.30081211,
1.15041868,
4.91627925
],
[
-0.00002599,
-1.15042454,
3.89311862
],
[
2.300884,
3.45128768,
1.97981323
]
] |
[
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_7228"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_4369523796664031492309668
|
4369523796664031492309668743637742374379803468023372941662203296930163085940932089143806849452882880216942787272034351134408178509054487886399881520275665
| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.449289
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.04652548,
-0.04652548
],
[
0,
0.04652548,
0.04652548
],
[
0,
0.05384371,
-0.05384371
],
[
0,
-0.05384371,
0.05384371
]
] |
[] | null | null | null | null | null | null | 0.076147
| 0.047314
| null |
CO_6753960393482559973590947
|
6753960393482559973590947371501490198334123781979471661140740243984142100461046418771087810741910584282318400408613703550245949670779623385641925438231434
|
4746181825905668933428653364076792391073715234345735487447520429747207755437948189258659457904714428610401278134373029502911275538217574562606631405981249
|
[
[
2.96588026,
0,
0
],
[
0,
4.6471346,
0
],
[
0,
-0.00004022,
4.64713459
]
] |
[
[
1.48294008,
2.32354719,
2.3235673
],
[
0,
0,
0
],
[
1.48294008,
0.90569453,
0.90570237
],
[
1.48294008,
3.74139995,
3.74143233
],
[
0,
1.41783138,
3.22927527
],
[
0,
3.229263,
1.41785932
]
] |
[
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_1060"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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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