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DS_kvjft3au55qb_0
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DS_kvjft3au55qb_0
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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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
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Quantum ESPRESSO
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8
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2302"
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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_1126968683908608954348664
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| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -4,986.142956
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[] | null | null | null | null | null | null | 123.495692
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O4Ti2
|
O2Ti
|
A2B
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1126927883508111567819954
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| 2025-04-16T18:22:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.374806
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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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[
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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_1127177895877367100056767
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| 2025-04-16T21:17:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.826742
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[
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[] | null | null | null | null | null | null | 47.62306
| 41.584106
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CO_5092182750542295119726118
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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_4417"
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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_1127144886625682698972263
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| 2025-04-16T16:30:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.847685
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[
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[] | null | null | null | null | null | null | 81.474845
| 34.190392
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CO_7787293068660866010264045
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[
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1.63093101
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] |
[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
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8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5461"
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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
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Quantum ESPRESSO
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DFT-PBE
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O14Ti8
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O7Ti4
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A7B4
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_5792480280521644281536585
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
true,
true,
true
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O4Ti2
|
O2Ti
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A2B
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[
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[
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[
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| 2
| 3
|
[
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_5795090086507192404330190
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| 2025-04-16T16:31:58
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
true,
true,
true
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O30Ti16
|
O15Ti8
|
A15B8
|
[
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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_5814962915365296193487413
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| 2025-04-16T18:01:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.096785
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[
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O15Ti8
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O15Ti8
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A15B8
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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
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| 2025-04-16T18:40:27
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] | null | null | null | null | null | null | 62.601441
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O16Ti8
|
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_5822827045020302037406853
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| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,960.500249
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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| 2
| 3
|
[
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1,
1
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[
"TiO2_340"
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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_5798940433327165875769103
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| 2025-04-16T18:09:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.786476
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[] | null | null | null | null | null | null | 67.351622
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CO_1019669788466801493410353
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_687"
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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_5799822566497949036486232
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| 2025-04-16T17:20:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.56163
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[
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[] | null | null | null | null | null | null | 94.49333
| 46.56517
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CO_1312227295428435949550870
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5153"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5804071978777276554951431
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| 2025-04-17T18:06:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.177372
|
[
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[] | null | null | null | null | null | null | 68.471449
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CO_8286618050952126594567585
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[
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] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
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8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6153"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5806661047798613078631858
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| 2025-04-16T17:32:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.813727
|
[
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[] | null | null | null | null | null | null | 80.159661
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CO_8890043700018119570952960
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[
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1054"
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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_5806256310807493283373725
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| 2025-04-16T21:56:50
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,893.812435
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[
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[] | null | null | null | null | null | null | 75.408643
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CO_9923217064508481470955043
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[
4.61918038,
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4335"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5806318487646603886277725
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| 2025-04-16T15:44:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,973.573956
|
[
[
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[
0.03440091,
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] |
[] | null | null | null | null | null | null | 547.576511
| 280.188963
| null |
CO_4910140256071457544884882
|
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[
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[
2.12214299,
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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_6926"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5807328271955110668900212
|
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| 2025-04-16T19:49:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.451324
|
[
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[
0.34841023,
10.32582846,
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]
] |
[] | null | null | null | null | null | null | 46.865382
| 27.418613
| null |
CO_2422404643812646389038539
|
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[
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[
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[
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[
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[
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[
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[
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[
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[
0.03916298,
3.06389299,
1.22082599
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] |
[
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_482"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5809945205610319943907907
|
5809945205610319943907907018552798846389546904605373604046961021411266882908440990416359534546985346232919030476212592655277616913888299742100825200915671
| 2025-04-16T18:16:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.440361
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-19.88032543,
17.88235526,
8.73842396
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[
19.88032543,
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[
19.87661733,
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8.72476003
],
[
-19.87661733,
17.87147587,
-8.72476003
]
] |
[] | null | null | null | null | null | null | 28.131229
| 18.74956
| null |
CO_4710693408892527004278428
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O4Ti2
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O2Ti
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A2B
|
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|
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_5811957335356278631995456
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| 2025-04-16T15:44:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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CO_8384646288375302891284326
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O16Ti8
|
O2Ti
|
A2B
|
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| 3
|
[
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1129892158230895993494915
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| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.454354
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[] | null | null | null | null | null | null | 104.801054
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CO_4322807776451810593383781
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1130068058607606103168861
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11300680586076061031688611723994168312610978030172492237622754955449910859672143406408670259701827199185742304366226616605274684939216675886995936040215661
| 2025-04-16T17:19:33
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,913.020583
|
[
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[] | null | null | null | null | null | null | 376.458149
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CO_1211955834094236989665556
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[
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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8
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3470"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1130808093629441404338328
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| 2025-04-16T16:07:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.137134
|
[
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7.71435719,
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[
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CO_2124634383792988307025490
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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_1130686867428602376735997
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,942.841927
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[] | null | null | null | null | null | null | 38.470979
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O16Ti8
|
O2Ti
|
A2B
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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_1130118293337490697963265
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| 2025-04-16T20:14:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,953.687804
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[] | null | null | null | null | null | null | 51.648225
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CO_1047372658190322757607849
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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_4598"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_1130581617712839788863964
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| 2025-04-16T18:27:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.012717
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[
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[] | null | null | null | null | null | null | 108.225148
| 45.1968
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CO_5431518168016745115275062
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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| 3
|
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1
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[
"TiO2_6288"
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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_1128484749649448733256910
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| 2025-04-16T16:48:30
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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CO_1275592619575006950971588
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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_5534"
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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_1127976188252532345762804
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| 2025-04-16T18:54:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.411549
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[
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] |
[] | null | null | null | null | null | null | 107.788558
| 48.019078
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CO_3786210284018957599153655
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[
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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,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6024"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1127913615082801555742117
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| 2025-04-16T17:44:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,925.198184
|
[
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17.84176267,
38.29415007,
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] |
[] | null | null | null | null | null | null | 71.868311
| 43.983477
| null |
CO_9525670772943765781532077
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[
4.52083703,
5.80670049,
3.03304462
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2949"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1128320200875630756269182
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| 2025-04-16T19:05:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,946.57766
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true
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 2
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|
[
1,
1,
1
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[
"TiO2_3796"
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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_1128333666919855853620400
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| 2025-04-16T17:50:49
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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 | 55.741774
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[
true,
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O4Ti2
|
O2Ti
|
A2B
|
[
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[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1599"
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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_1128304249834993897029352
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| 2025-04-16T20:26:29
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,902.236411
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[] | null | null | null | null | null | null | 73.877972
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CO_9104495839190066034598974
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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8,
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8,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4348"
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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_1128857026015371067729880
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| 2025-04-16T20:26:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.990431
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[
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[
0.03276387,
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[] | null | null | null | null | null | null | 32.19021
| 21.465301
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CO_1909236017444676361344040
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6716"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1128835971960610606865115
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| 2025-04-16T18:52:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,940.506905
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[
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[] | null | null | null | null | null | null | 67.661164
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CO_8608999103889204679235018
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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_2963"
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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_1130234210575805399226198
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| 2025-04-16T19:01:50
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,948.312459
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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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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3573"
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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_1130481715360236909356118
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| 2025-04-16T17:44:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.528416
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[
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[] | null | null | null | null | null | null | 182.940623
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CO_4501843413812684805859502
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1132"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_1131123117344706547752629
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| 2025-04-16T21:28:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,884.100991
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[
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[] | null | null | null | null | null | null | 72.3376
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CO_1017607843758384478638648
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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
] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4122"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1131021948464828791397323
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| 2025-04-16T20:03:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,962.22124
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[
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[
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[] | null | null | null | null | null | null | 0.26803
| 0.176729
| null |
CO_1181064005440285612747260
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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_1131252472926788363414247
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| 2025-04-16T20:28:37
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] | null | null | null | null | null | null | 76.30325
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O4Ti2
|
O2Ti
|
A2B
|
[
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[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1131291813818333866029681
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| 2025-04-16T16:09:56
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,941.519848
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[
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[] | null | null | null | null | null | null | 72.822177
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CO_2866818504607296911655871
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1131257227015990713360212
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| 2025-04-16T21:51:00
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.808705
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[
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[] | null | null | null | null | null | null | 42.187489
| 22.613892
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CO_5349937768220098398315609
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[
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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_4865"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1129187149698238480937830
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| 2025-04-16T20:49:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.724063
|
[
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[] | null | null | null | null | null | null | 102.395005
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CO_7700852358854912603005220
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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,
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5364"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_1129181591782469232262358
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| 2025-04-16T18:11:19
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.534516
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[
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[] | null | null | null | null | null | null | 93.077564
| 36.246576
| null |
CO_4850489388048129437821484
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[
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[
1.92583101,
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] |
[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5622"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1129126337436598533277668
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| 2025-04-16T17:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,934.553276
|
[
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[
12.83907833,
7.50112986,
8.67983676
]
] |
[] | null | null | null | null | null | null | 49.518764
| 31.584387
| null |
CO_1177578315988587824090949
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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7.91060082
],
[
3.24787176,
5.74724534,
2.92764634
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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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,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4597"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1129224206103950663473593
|
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| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,890.581183
|
[
[
-1.48261346,
-1.18580118,
2709.53428455
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[
1.48261346,
1.18580118,
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[
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[
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[
0.02263307,
0.00122424,
5.06572115
]
] |
[] | null | null | null | null | null | null | 2,709.53495
| 1,748.9998
| null |
CO_6035521197086341984649010
|
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[
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[
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2.00806205,
0
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[
-2.647023,
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5.84265381
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[
[
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1.4606632
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[
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[
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[
-0.00002295,
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3.87304739
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[
2.6469754,
1.5059902,
1.96960601
]
] |
[
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_7102"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1129323552605617143080832
|
11293235526056171430808323148176923725054313721463890090054316134287550440209058590129090642386812333254364577087220752581295780166593133663193226585974338
| 2025-04-16T18:44:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,951.055719
|
[
[
-0.58517297,
-0.58459935,
1069.02128813
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[
0.58517297,
0.58459935,
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[
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856.24931375
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[
-0.03924943,
0.00540826,
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[
0.03924943,
-0.00540826,
37.80285367
]
] |
[] | null | null | null | null | null | null | 1,069.021608
| 654.35805
| null |
CO_3507824855558240416930609
|
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[
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[
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5.55889622
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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_7168"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1129703512914160296787803
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| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.596787
|
[
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[] | null | null | null | null | null | null | 83.781072
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CO_2579235738832694601022588
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[
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[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
0.6363636363636364,
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8,
8,
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8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2099"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1129785800250132776928031
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| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.715889
|
[
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[] | null | null | null | null | null | null | 133.979749
| 66.501565
| null |
CO_1213958571512201455027072
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[
0.091726,
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[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_312"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5843319987713314658677972
|
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| 2025-04-16T20:25:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,888.292972
|
[
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[
9.32960003,
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106.8421058
]
] |
[] | null | null | null | null | null | null | 166.095409
| 101.488403
| null |
CO_4589594449732877115349464
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[
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[
4.18474108,
2.46836802,
3.35303085
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4222"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5843778222200248567874100
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| 2025-04-16T17:18:18
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,958.171974
|
[
[
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880.83020094
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[
0.03957134,
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] |
[] | null | null | null | null | null | null | 880.830592
| 486.041659
| null |
CO_6134060294961602943035848
|
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[
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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0.6666666666666666,
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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_5838321635264480008319212
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,924.441975
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O16Ti8
|
O2Ti
|
A2B
|
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| 3
|
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_5838612690932324254372113
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| 2025-04-16T15:41:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,076.180124
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CO_8195052704294442930308059
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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|
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1,
1
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[
"TiO2_5606"
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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_5838546565132927842630207
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| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,030.62234
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[
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CO_2351611800199869112372058
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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,
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8,
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8
] | 46
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_7324"
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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_5820958653793184561431804
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| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,912.818086
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[
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[] | null | null | null | null | null | null | 112.746216
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CO_1210222175672446408125023
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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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8,
8,
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] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3489"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5827253408129532289333093
|
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| 2025-04-16T15:45:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,890.201279
|
[
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[
1.52003673,
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95.84262873
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] |
[] | null | null | null | null | null | null | 147.200611
| 92.677588
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CO_1086255045519552283799890
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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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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4183"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5847629446641968471501054
|
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| 2025-04-16T18:21:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.60038
|
[
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[
22.23200905,
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] |
[] | null | null | null | null | null | null | 71.248101
| 33.905554
| null |
CO_1088232843504465937246691
|
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[
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[
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[
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6.77812799,
2.04460701
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[
1.90637099,
2.79871402,
1.526629
]
] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5597"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5847844955558206604424824
|
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| 2025-04-16T17:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.136824
|
[
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[] | null | null | null | null | null | null | 97.246564
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CO_6711924674475724422639309
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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8,
8,
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] | 22
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2021"
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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_5851381537450118079139019
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| 2025-04-16T15:41:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.063766
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[
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[] | null | null | null | null | null | null | 53.00327
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CO_1276225766731358385031068
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
0.6363636363636364,
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8,
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8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_480"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5851951632370636751188558
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| 2025-04-16T17:03:28
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,943.45733
|
[
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45.5186449,
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[] | null | null | null | null | null | null | 135.675551
| 72.733921
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CO_9793358384944865873031717
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[
5.12697156,
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2.70158617
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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_3491"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5854980626956784942343316
|
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| 2025-04-16T17:35:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.252093
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
0,
3.0571867,
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],
[
0,
-3.0571867,
5.23513026
]
] |
[] | null | null | null | null | null | null | 6.062424
| 4.041013
| null |
CO_7440790150971666589462495
|
7440790150971666589462495903244086946237318901899977146100844784332112541062653451251849765530261210499034644655936517692462292649465996676754520557451277
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0,
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0
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[
0,
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[
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[
1.63545544,
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[
0,
1.41475034,
3.4002213
],
[
0,
3.2221154,
1.49298974
]
] |
[
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_1687"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5852348352212790313386276
|
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| 2025-04-16T19:56:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,933.948712
|
[
[
-0.8961319,
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1472.21053278
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0.8961319,
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[] | null | null | null | null | null | null | 1,472.211013
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CO_7676283393320867413304066
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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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22,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_7163"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_5852197668747313119859649
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| 2025-04-16T16:25:12
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,966.236478
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[
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true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
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[
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22,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_6794"
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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_5833257534331197025138009
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| 2025-04-16T16:31:33
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.430231
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[
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[] | null | null | null | null | null | null | 69.416733
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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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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_5355"
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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_5833381799598253068096470
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| 2025-04-16T20:04:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,942.665781
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[
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[
17.68324683,
27.41470896,
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[] | null | null | null | null | null | null | 62.012616
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CO_3369942898300141580319599
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[
3.97592635,
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] |
[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3082"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5833393861348214484758310
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| 2025-04-16T17:06:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,889.362445
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[
[
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[
0.0288389,
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14.43416488
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[] | null | null | null | null | null | null | 2,905.84071
| 1,908.932562
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CO_7510874426535084753823355
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[
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[
2.90939041,
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] |
[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6924"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5833658235230379332346568
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| 2025-04-16T17:06:25
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.357286
|
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[] | null | null | null | null | null | null | 103.381084
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CO_8094890580279887164263165
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2615"
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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_5835368221653481031501946
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| 2025-04-16T21:21:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,913.499339
|
[
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[] | null | null | null | null | null | null | 71.626669
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CO_4457731114905291025006377
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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
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4020"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5835989906299969606269739
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| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,071.94594
|
[
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[] | null | null | null | null | null | null | 77.631613
| 44.886249
| null |
CO_7306436064559583308895656
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[
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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8,
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8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_434"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5835800735868674971799751
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| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.985686
|
[
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[] | null | null | null | null | null | null | 101.121634
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CO_9685391750017750345184196
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O15Ti8
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A15B8
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_1132648724682908944638191
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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| 3
|
[
1,
1,
1
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[
"TiO2_2012"
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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_1132358151687844247805030
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| 2025-04-16T18:05:35
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.366074
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[
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[
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[
0,
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[] | null | null | null | null | null | null | 73.700926
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CO_1213411690616890961197649
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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
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1866"
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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_1133034922874046517002168
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| 2025-04-16T21:13:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.226524
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[
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[
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[] | null | null | null | null | null | null | 51.679725
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CO_7374722663967135096665111
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[
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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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[
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_812"
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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_1134120742494424774577490
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| 2025-04-16T15:44:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,926.296306
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[
[
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[
0.03209229,
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20.00038941
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[] | null | null | null | null | null | null | 1,766.767547
| 1,116.813185
| null |
CO_7249018337511484922470841
|
7249018337511484922470841997811047822563116218201885649711301370983564587763090784330839885032439388451333898536314907116414928148506992510723864780609564
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[
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[
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3.77284715
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[
2.62225516,
1.68569107,
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] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7089"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_1134163137122645699039870
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| 2025-04-16T16:56:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,950.984497
|
[
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4.18884321
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[
10.54747228,
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28.10305689
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] |
[] | null | null | null | null | null | null | 76.585583
| 51.745676
| null |
CO_8376011624416888281892465
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O16Ti8
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O2Ti
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A2B
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T21:51:46
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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true,
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true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_1524"
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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_1133918575575132094711878
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| 2025-04-16T17:54:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,937.301592
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[] | null | null | null | null | null | null | 94.907648
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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_3436"
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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_1132061216341113689072024
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| 2025-04-16T17:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.204864
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[
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[
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[] | null | null | null | null | null | null | 9.087202
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CO_9695618483061439842465728
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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,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1753"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_1132510027847694898458343
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| 2025-04-16T17:13:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.013143
|
[
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[] | null | null | null | null | null | null | 68.97613
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CO_1126374443056769427694391
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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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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
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O15Ti8
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A15B8
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O4Ti2
|
O2Ti
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A2B
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|
[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T19:03:49
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
|
O15Ti8
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A15B8
|
[
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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_1133639638811184282919214
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| 2025-04-16T21:51:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.014569
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[] | null | null | null | null | null | null | 55.227048
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[
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O16Ti8
|
O2Ti
|
A2B
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[
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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_1133838780259412663285897
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| 2025-04-16T16:29:01
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.179278
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CO_7738154583890565816843618
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true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3775"
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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_1134354385581070604497039
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| 2025-04-16T15:45:17
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,974.602477
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[] | null | null | null | null | null | null | 66.841264
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CO_3199713798036611252246881
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
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0.3333333333333333
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[
22,
22,
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8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1616"
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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_5862660415902742981212129
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| 2025-04-16T17:42:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.276702
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[
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[
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[] | null | null | null | null | null | null | 64.645652
| 40.488613
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CO_2621708933616826724555825
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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,
8,
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8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6175"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5865632268963377123710788
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| 2025-04-16T21:38:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,976.779943
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[
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[
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0
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[
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[
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[
0,
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40.54325331
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[] | null | null | null | null | null | null | 52.214255
| 34.797442
| null |
CO_4394301768151668429608315
|
4394301768151668429608315214383764715845480171150864028013501567240903328378435926966298684466212964432685461525600850419122546823457923486338107799514743
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[
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[
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[
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[
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[
0,
1.46971173,
1.72091954
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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_1627"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5867852087705141315572928
|
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| 2025-04-16T17:17:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.58414
|
[
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[
15.46047061,
58.93685146,
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] |
[] | null | null | null | null | null | null | 86.179925
| 53.318527
| null |
CO_1070854387160570786199011
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[
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
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[
0.6363636363636364,
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8,
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8,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2369"
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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_5867759865297256457358471
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| 2025-04-16T18:24:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.029061
|
[
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[
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[] | null | null | null | null | null | null | 66.269246
| 37.625009
| null |
CO_1216644916584918158872599
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[
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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,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5397"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5867859070055205257080767
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| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.781843
|
[
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[
53.8064562,
17.88567151,
18.82331274
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] |
[] | null | null | null | null | null | null | 123.471929
| 93.397069
| null |
CO_7709619584907450295653075
|
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[
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[
2.77873078,
4.02307161,
2.30005884
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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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,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4516"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5869756972043120005184685
|
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| 2025-04-16T18:41:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.247325
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
0,
25.47138714,
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[
0,
-25.47138714,
25.47138714
]
] |
[] | null | null | null | null | null | null | 36.021981
| 24.000776
| null |
CO_4170526833427487183198577
|
4170526833427487183198577680345919806692521360617367812827232786870581123318579835448096084949640482785094864503584869166789806083793506458823776731853064
|
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[
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[
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[
0,
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[
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[
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[
0,
1.68777506,
3.84395023
],
[
0,
3.84392832,
1.68782495
]
] |
[
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_1939"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5871367372960879577510018
|
5871367372960879577510018804509747321265805524973311954708545197317076570483273294717387848344447272966085027560699033097876908207747768106773044512411927
| 2025-04-17T17:56:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.909817
|
[
[
19.86645878,
31.03640838,
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[
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[
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[
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[
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[
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[
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[
13.66180479,
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14.04578439
]
] |
[] | null | null | null | null | null | null | 66.033226
| 34.580302
| null |
CO_5291574721218338208147363
|
5291574721218338208147363301416980138126588663918558228962168055129235894970459346026090768434937562322690399202755372484670805712267408600352512560006264
|
411217259346030380419215137635238132598210916139495857586929428426065103704071616351899618545213106332610423141220143089500369439043417435786434194559912
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.906109,
3.38978098,
3.31680601
],
[
3.48191899,
2.26477602,
5.95022802
],
[
4.50941902,
2.280511,
1.33557199
],
[
0.71409898,
3.17093602,
8.06550797
],
[
1.89104602,
0.54664502,
1.254397
],
[
3.16369799,
5.04321398,
7.98927099
],
[
0.58893898,
0.12798998,
6.00441503
],
[
4.50156799,
4.92908002,
3.43130102
],
[
3.414284,
3.40084698,
4.431501
],
[
0.84151899,
2.00061698,
0.18802102
],
[
4.21157102,
3.60976801,
8.90975598
],
[
3.40430203,
0.80939798,
0.17467501
],
[
1.678293,
4.70592301,
9.03146098
],
[
4.17501101,
0.63850199,
4.91804202
],
[
1.12471698,
4.90883899,
4.28058098
],
[
0.19914998,
3.53171299,
2.42489802
],
[
0.08376802,
2.23781301,
6.48503
],
[
2.737986,
2.204767,
2.02365302
],
[
2.42381897,
3.50143801,
7.06368802
],
[
0.147869,
0.82151498,
2.26461801
],
[
2.22710702,
0.86540399,
6.82466702
],
[
2.77411003,
4.82205001,
2.34738699
]
] |
[
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_2151"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5882008132369840078735036
|
5882008132369840078735036187785328840198457370226720765867606920544978889737206422431059305237956163938942687784886906404430808566586251426909062466289126
| 2025-04-16T16:31:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.173442
|
[
[
0.00793375,
-0.00793375,
0
],
[
-0.00793375,
0.00793375,
0
],
[
-0.01672112,
-0.02617327,
-51.27307806
],
[
0.01672112,
0.02617327,
51.27307806
],
[
-0.02617327,
-0.01672112,
-51.27307806
],
[
0.02617327,
0.01672112,
51.27307806
]
] |
[] | null | null | null | null | null | null | 51.273087
| 34.185798
| null |
CO_7600915481353842430719485
|
7600915481353842430719485029510035231686843014866865282444853657115278446615396818177856268096294950822898546413830976463689660536587676958867883405514036
|
11126791285334794358901183707878246318287104401300285766730025934925462619987085540759728988865819539153748406635185706414650366088294095690892710691203886
|
[
[
4.26855629,
0,
0
],
[
1.82828498,
3.85719416,
0
],
[
-3.04846104,
-1.92862265,
5.59816832
]
] |
[
[
1.3711059,
2.89304408,
1.39954202
],
[
1.67727461,
-0.96447234,
4.19862595
],
[
0.45711558,
0.96429348,
0.91189581
],
[
2.59126478,
0.96427813,
4.68627222
],
[
-0.45707712,
-0.96426919,
3.71097979
],
[
3.50545741,
2.89284075,
1.88718824
]
] |
[
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_6560"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_5879030241115738855805842
|
5879030241115738855805842395083273732884386978106698413538983052994129715939410812150981052343976933033068344011612817631974353927434885513049979802810993
| 2025-04-16T16:08:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.800085
|
[
[
-0.12399603,
-0.27522167,
274.44537751
],
[
0.12399603,
0.27522167,
-274.44537751
],
[
0.0827735,
0.1253253,
-93.94262118
],
[
-0.0827735,
-0.1253253,
93.94262118
],
[
-0.04017299,
-0.00347027,
-9.55062805
],
[
0.04017299,
0.00347027,
9.55062805
]
] |
[] | null | null | null | null | null | null | 274.445544
| 125.979666
| null |
CO_2681874382119512658468057
|
2681874382119512658468057585171497932795760635758449078328172326859382747128196154336822551156187153285183067004214958518394839483426586846645629542571464
|
7797052293048440962759265734060753194475514595464985376275221176457058551686568781675563889994759349820746645084971294968573779570127053216287399798968500
|
[
[
4.26427983,
0,
0
],
[
-0.00000731,
3.15185918,
0
],
[
-2.13216601,
-1.57597082,
4.84124983
]
] |
[
[
-0.00018415,
2.36401045,
1.21031217
],
[
2.13229045,
-0.78812209,
3.63093693
],
[
0.00004448,
0.78795733,
0.7885999
],
[
2.13206166,
0.78793098,
4.0526492
],
[
-0.00001909,
-0.7879543,
3.20922466
],
[
2.13212518,
2.36384251,
1.6320245
]
] |
[
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_6838"
] | null |
data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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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