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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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O7Ti4
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A7B4
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1333028882935221142158411
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| 2025-04-16T16:43:28
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O14Ti8
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O7Ti4
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A7B4
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|
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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_1333361529218284454277170
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| 2025-04-16T16:09:45
|
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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|
[
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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_1333878754156438762500003
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| 2025-04-16T15:43:52
|
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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| 2
| 3
|
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1,
1
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[
"TiO2_325"
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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_1333535291127099305520218
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| 2025-04-16T22:04:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.774942
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CO_7391005999049707925676896
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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_2542"
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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_1332981534383208494128264
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| 2025-04-16T15:42:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.890243
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[
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[] | null | null | null | null | null | null | 54.144592
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CO_1020962725103245220490085
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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[
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5252"
] | 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_1332992886379255108903576
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| 2025-04-16T16:08:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.672267
|
[
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0
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[
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0
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[
-12.0652423,
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[] | null | null | null | null | null | null | 13.296246
| 8.861708
| null |
CO_1116212837358992725262285
|
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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_1109"
] | 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_1333444042191420375585353
|
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| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.716661
|
[
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[] | null | null | null | null | null | null | 65.275087
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CO_9666891252974006004925473
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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,
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8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5341"
] | 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_1334001554334233915680500
|
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| 2025-04-16T16:42:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.884081
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[
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[
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[
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[] | null | null | null | null | null | null | 47.75302
| 31.817145
| null |
CO_1099730303946488841154010
|
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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_1854"
] | 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_1334239966181961573443249
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| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,952.180677
|
[
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[
0.0416141,
-0.00151812,
39.21470609
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] |
[] | null | null | null | null | null | null | 1,040.307918
| 636.97447
| null |
CO_1864429837867724606846392
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[
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[
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] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7146"
] | 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_1334251456296336218204560
|
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| 2025-04-16T18:35:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.603109
|
[
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[
3.24718585,
3.71737438,
5.30524747
]
] |
[] | null | null | null | null | null | null | 19.398564
| 10.26425
| null |
CO_1048139652945823108741308
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[
3.01677085,
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2.59633182
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3797"
] | 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_1334192138546152837356033
|
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| 2025-04-16T15:42:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,068.84571
|
[
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[
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24.15280964
]
] |
[] | null | null | null | null | null | null | 255.562421
| 88.487539
| null |
CO_1201025692727575886894821
|
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[
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[
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[
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[
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[
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6.58980201
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[
2.73164397,
4.58589402,
2.1842
]
] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
22,
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22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2253"
] | 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_7877818771048577093592264
|
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| 2025-04-16T18:44:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.792141
|
[
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[
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O14Ti8
|
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_7878476237036733542207467
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| 2025-04-16T21:23:51
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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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_7878018393070572055471806
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| 2025-04-16T17:42:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,030.735386
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[] | null | null | null | null | null | null | 116.575611
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CO_1051867621907597990118719
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[
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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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| 2
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|
[
1,
1,
1
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[
"TiO2_7430"
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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_7883612883615856405147688
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| 2025-04-16T18:12:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,075.116589
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[
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CO_2144123049909959650293290
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O14Ti8
|
O7Ti4
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A7B4
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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_7857922827679887902534492
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| 2025-04-16T16:52:26
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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 | 37.867478
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CO_2279351704435728240408689
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O4Ti2
|
O2Ti
|
A2B
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[
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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_7861060520555100629752817
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| 2025-04-16T16:30:05
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.311538
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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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|
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1,
1,
1
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[
"TiO2_7409"
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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_7861567450656193743861914
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| 2025-04-16T18:45:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.722878
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[
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[] | null | null | null | null | null | null | 70.326786
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CO_1103875101847127766478568
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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
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T17:39:34
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O30Ti16
|
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_7867197952709904689269839
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| 2025-04-17T17:35:57
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -4,990.054442
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[] | null | null | null | null | null | null | 22.009532
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[
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_7871312416509544817392097
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| 2025-04-16T17:24:20
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -4,978.451168
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[] | null | null | null | null | null | null | 322.419814
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O4Ti2
|
O2Ti
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A2B
|
[
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| 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_7874026388903035967441195
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| 2025-04-16T18:21:55
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,884.793949
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[
true,
true,
true
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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_7874155563971449034029973
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| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.31479
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[
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[] | null | null | null | null | null | null | 80.130429
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CO_1051894232423648422356891
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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_7873279036940899628599667
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| 2025-04-16T15:09:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.524084
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[
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[] | null | null | null | null | null | null | 88.945811
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CO_7852411562348930344877631
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 2
| 3
|
[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_7873790308618024182055135
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| 2025-04-16T15:44:34
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,961.294738
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true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
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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_7872578878563479560259944
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| 2025-04-16T20:52:54
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.322803
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[] | null | null | null | null | null | null | 33.927056
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CO_3927705445980676426891674
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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,
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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_1335064461373100698242503
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| 2025-04-16T18:06:12
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,956.643698
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[
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[] | null | null | null | null | null | null | 39.499284
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CO_5850924553804019310788553
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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[
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| 2
| 3
|
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1335494455767714819325264
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| 2025-04-16T15:44:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.273707
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[
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[] | null | null | null | null | null | null | 95.697172
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CO_4206622882305672927004897
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4681"
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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_1335230210609598695873704
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| 2025-04-16T20:16:51
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,887.734106
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[
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[] | null | null | null | null | null | null | 66.358374
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CO_5719288065521052966954877
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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8,
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8,
8,
8
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4181"
] | 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_1335314737806066278304027
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| 2025-04-16T20:31:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,930.973951
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[
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[
33.40618459,
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85.12241014
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[] | null | null | null | null | null | null | 177.460736
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CO_1055763017567476208201010
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[
3.61451119,
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3389"
] | 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_7888056148678775359741432
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| 2025-04-16T21:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.40527
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[
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[] | null | null | null | null | null | null | 86.040039
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CO_4324297632172486360119508
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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_6752"
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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_7886055026298183335291956
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| 2025-04-16T17:11:15
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,952.986941
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[
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[] | null | null | null | null | null | null | 66.112213
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CO_1212334882992072140470705
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O30Ti16
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O15Ti8
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A15B8
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| null | null | null |
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| 2025-04-16T21:44:51
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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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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| 2025-04-16T19:01:50
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
|
O15Ti8
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A15B8
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[
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1340045986104961406122708
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| 2025-04-16T17:11:15
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -18,961.814683
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CO_9935368957612594388752885
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[
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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|
[
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1339277936263103112790187
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| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,927.700676
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[
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[] | null | null | null | null | null | null | 106.632651
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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[
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|
[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T21:37:22
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O4Ti2
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O2Ti
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A2B
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| 2
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|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1336716061687658774306223
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| 2025-04-16T21:09:01
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_1317017505558197962389042
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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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| 2025-04-16T15:44:09
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,923.35798
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[] | null | null | null | null | null | null | 154.226461
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CO_4479004476417204518912508
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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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| 2025-04-16T18:44:52
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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true,
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O14Ti8
|
O7Ti4
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A7B4
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[
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[
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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_1337518315504366185234006
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| 2025-04-16T16:33:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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[
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[
true,
true,
true
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O30Ti16
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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] | 46
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_7551"
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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_1337856481997757175312567
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| 2025-04-16T17:30:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,988.734058
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[
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[
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[] | null | null | null | null | null | null | 17.385097
| 11.587751
| null |
CO_3613911281755538563915515
|
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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
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[
"TiO2_1106"
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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_1338387376626287220196129
|
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| 2025-04-16T16:24:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.8105
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[
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DS_kvjft3au55qb_0
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O30Ti16
|
O15Ti8
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A15B8
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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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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O4Ti2
|
O2Ti
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A2B
|
[
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| 2
| 3
|
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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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| 2025-04-16T17:41:29
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -39,037.27628
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true
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O30Ti16
|
O15Ti8
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A15B8
|
[
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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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| 2025-04-16T21:43:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,954.309783
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[] | null | null | null | null | null | null | 52.624489
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CO_6242114326965264223991063
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true
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 2
| 3
|
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_7911460720548366426017535
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| 2025-04-16T17:55:11
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.426166
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[
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[] | null | null | null | null | null | null | 34.958216
| 23.323283
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CO_5176934731508221283740153
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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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[
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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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O2Ti
|
A2B
|
[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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PO_7915958755412063165332028
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| 2025-04-16T19:56:50
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,900.141486
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[
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3914"
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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_7909098341268715206847420
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| 2025-04-16T17:38:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.949976
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[
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[] | null | null | null | null | null | null | 59.780673
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CO_6701357426228008021734594
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
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8
] | 23
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_979"
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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_7909319353895968044536341
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| 2025-04-16T18:06:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.931181
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CO_2320876349561958025495148
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true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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|
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_7916895952184971985399546
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| 2025-04-16T18:44:03
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.803501
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[] | null | null | null | null | null | null | 109.417416
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[
true,
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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_4717"
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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_7916600101142225094430420
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| 2025-04-16T19:57:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.635931
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[
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[] | null | null | null | null | null | null | 87.030722
| 46.807895
| null |
CO_7150274618750941760460766
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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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] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2078"
] | 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_7913673218669398908550774
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| 2025-04-16T18:14:58
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.228226
|
[
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[
52.56644068,
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] |
[] | null | null | null | null | null | null | 70.270483
| 38.255183
| null |
CO_5558389378362656604016876
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[
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_7913631411031530846213421
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| 2025-04-16T17:59:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -78,964.695032
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O62Ti32
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O31Ti16
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A31B16
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T21:21:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,951.246878
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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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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 | 52.185861
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CO_1405994939057821536720448
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O16Ti8
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O2Ti
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A2B
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_7918975750197180470016004
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| 2025-04-16T18:04:50
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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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_7926379229668183528583593
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| 2025-04-16T18:44:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,940.306236
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[] | null | null | null | null | null | null | 76.079657
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3607"
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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_7925936653480290584140464
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| 2025-04-16T15:42:26
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.873504
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[] | null | null | null | null | null | null | 66.423729
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CO_7103272260896585753925249
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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8,
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8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_910"
] | 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_7902953833108887035191673
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| 2025-04-16T20:40:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.48046
|
[
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[] | null | null | null | null | null | null | 83.778222
| 40.630994
| null |
CO_8890845485548725394205717
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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,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5454"
] | 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_7903962860196579522134405
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| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.255646
|
[
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[
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18.55813779
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[] | null | null | null | null | null | null | 56.489989
| 30.969353
| null |
CO_1161829487326215725203252
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[
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[
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1.46245102
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[
1.88167402,
2.60419798,
1.589339
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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22,
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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_4977"
] | 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_7905742247175265935894757
|
790574224717526593589475755132731384077480676009982593196850600974468790591318708480964225669045996211259514336661998337884309531588253381519463696602842
| 2025-04-16T21:27:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.206365
|
[
[
-0.00784287,
0.00784287,
0
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[
0.00784287,
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0
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[
0.02031738,
0.01408352,
26.67625317
]
] |
[] | null | null | null | null | null | null | 26.676265
| 17.787874
| null |
CO_1164526066975645539539151
|
11645260669756455395391519947748510848054733866452603831890390047061370760070086365757622241472163977142766116021308426176911858399040092899382940863145878
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[
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0
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[
-2.47170939,
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[
[
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[
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[
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3.3829224
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[
2.7157645,
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1.72035729
]
] |
[
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_6709"
] | 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_7904330601437103157800398
|
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| 2025-04-16T18:53:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.179466
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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[
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52.81648965
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[
-97.01504572,
47.88887581,
-52.81648965
]
] |
[] | null | null | null | null | null | null | 120.394539
| 80.246887
| null |
CO_4326242549487654205630257
|
4326242549487654205630257928920868477904853958163247061814593318815330843321783382060717251676293488146976027193439414101497906595002121931031136819164077
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3504509380190460264763465158484317470538163246267801022227009020050924512771426844750914342069193569599911556952568217238778797445649703545372887459289929
|
[
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[
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4.2586802,
0
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[
-0.00000573,
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[
[
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[
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[
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[
0.26249811,
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3.03444
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[
0.5978355,
2.9592776,
1.33238043
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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_1338"
] | 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_7907655882636791302169792
|
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| 2025-04-17T18:16:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.923904
|
[
[
6.18791871,
16.76670639,
36.88213656
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[
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[
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[
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10.78014214,
-31.74084803
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[
2.25180396,
-2.11752339,
0.96936971
]
] |
[] | null | null | null | null | null | null | 77.040063
| 36.353866
| null |
CO_5282251485284921230289038
|
5282251485284921230289038325354207828560172433023873671830218151623923212575949919862103333864814604254615661362126150293087091982071917550841607091670760
|
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|
[
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0
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[
0,
5.50899976,
0
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[
0,
0,
9.26300011
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[
[
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3.477142
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[
3.39166199,
2.22344802,
5.90351198
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[
4.31561701,
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[
0.793321,
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[
1.86517301,
0.363909,
1.31018498
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[
3.32997898,
5.12161503,
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[
0.81680498,
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5.77046201
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[
4.47811602,
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3.30744798
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[
1.90874901,
1.90984499,
4.814243
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[
3.64732398,
3.57103699,
4.51819199
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[
4.58940802,
3.27723302,
9.17006499
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[
3.48064098,
0.75092702,
0.17983898
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[
1.80105599,
4.61990102,
9.016125
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[
4.40192598,
0.818434,
4.76654101
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[
1.02769402,
4.72637899,
4.54893999
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[
0.255703,
3.29582598,
2.460284
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[
5.10235102,
1.810071,
7.22647098
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[
2.65594099,
2.10013898,
2.19882302
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[
2.46526901,
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7.09259999
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[
0.11566,
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[
5.13362301,
4.64720101,
6.91239799
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[
2.51699402,
0.68783099,
6.90634399
],
[
2.76109602,
4.79257298,
2.46491398
]
] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2570"
] | 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_7894592245435434200125166
|
7894592245435434200125166907137996476823675881948663204128925697807467657965592141760942363443287382354884291516142803020886025150501073914239519614472576
| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,989.244675
|
[
[
0.0075351,
-0.0075351,
0
],
[
-0.0075351,
0.0075351,
0
],
[
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[
0.01099122,
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28.51132074
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[
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-0.01099122,
-28.51132074
],
[
0.01386665,
0.01099122,
28.51132074
]
] |
[] | null | null | null | null | null | null | 28.511326
| 19.011103
| null |
CO_2016955537617036408429266
|
2016955537617036408429266338277997521585416449873566754624283317291814431299446674033483345430944057499728350456860731589825828184785987973891651565502657
|
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|
[
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[
1.13959619,
3.71321326,
0
],
[
-2.51190885,
-1.85663254,
5.01503828
]
] |
[
[
0.85457828,
2.78505229,
1.25375928
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[
1.65726022,
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3.76127826
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[
0.28493967,
0.92829817,
0.81690862
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[
2.22689865,
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[
-0.28490976,
-0.92827606,
3.3244276
],
[
2.79674807,
2.78485641,
1.69060999
]
] |
[
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_6490"
] | 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_7893610288134272639445808
|
7893610288134272639445808602254666009997434142707571611333906277627086315235639871975414114770144772758895493445228558258891981884097039880026645813457314
| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,953.336951
|
[
[
4.45811784,
11.35458294,
-18.89906897
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[
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18.89906897
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[
4.48997203,
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18.89874025
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[
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11.35973922,
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[
4.44253714,
11.34001641,
18.87321053
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[
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[
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18.90093023
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[
4.49770306,
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[
24.745266,
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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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_1350556825564090677416882
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| 2025-04-16T20:11:35
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[] | null | null | null | null | null | null | 52.905359
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CO_4700393938879388410287105
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[
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true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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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_1352196607606266706329737
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| 2025-04-16T15:44:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 76.611013
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CO_1172703655507165888037084
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[
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[
2.68389901,
4.75891001,
2.31641002
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1999"
] | 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_1353007007681178263728170
|
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| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.752576
|
[
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[
-56.66761262,
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]
] |
[] | null | null | null | null | null | null | 59.013046
| 26.957035
| null |
CO_1359232093729786067766467
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[
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[
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[
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[
1.99268298,
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1.68145299
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4909"
] | 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_1353882494525044126071380
|
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| 2025-04-16T16:46:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.721534
|
[
[
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25.94228208
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[
11.24888221,
3.94034747,
28.48754724
]
] |
[] | null | null | null | null | null | null | 56.995294
| 32.420083
| null |
CO_7172204207804780350497637
|
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[
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[
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[
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[
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[
4.54946102,
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[
1.45711501,
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[
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[
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[
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[
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[
5.91741802,
7.87889901,
1.211298
],
[
5.917696,
3.12976799,
1.29885402
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] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
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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
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_932"
] | 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_1339783452293913154042025
|
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| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,984.907666
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
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134.07883515,
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72.6516956
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[
-134.07883515,
61.3043049,
-72.6516956
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] |
[] | null | null | null | null | null | null | 164.358209
| 109.558092
| null |
CO_7755083769242099390276929
|
7755083769242099390276929293407168505299899617818245627318663089627729091013177773789716589809832436447308521651717897584666725884535484510928969189470591
|
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1.5305186,
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[
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[
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3.18230905
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[
1.06353217,
2.94559449,
1.3973076
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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_1246"
] | 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_1339758632061558875255099
|
13397586320615588752550994269093529585153473750694589983715776740407027175377262101689031094724285554080629720280487884345403141391136642740048419554441434
| 2025-04-16T20:36:03
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,914.509112
|
[
[
11.21890316,
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65.89755693
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[
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[
-59.85912887,
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]
] |
[] | null | null | null | null | null | null | 67.623292
| 66.300696
| null |
CO_5370910565635533449000522
|
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true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_1341370343442954443287342
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.642191
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[
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true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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|
[
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1,
1
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[
"TiO2_177"
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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_1342413899824421449293103
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| 2025-04-16T20:07:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,897.298011
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[
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127.5778236,
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[] | null | null | null | null | null | null | 266.631769
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CO_3473806388106067373884744
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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_4033"
] | 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_1344342299508413830205999
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| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.944417
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[
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[] | null | null | null | null | null | null | 79.605726
| 38.198853
| null |
CO_1079638105427881368735926
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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,
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8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5800"
] | 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_1346473890952993283382492
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| 2025-04-16T18:35:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,035.261922
|
[
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O15Ti8
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
|
O15Ti8
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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_1339090989070999435234481
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
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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_442"
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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_1337951593905670755719471
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| 2025-04-16T21:30:02
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,901.105005
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[
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[] | null | null | null | null | null | null | 71.865769
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CO_1297831595603878615411262
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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[
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8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3352"
] | 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_1339381136194321783034044
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| 2025-04-16T21:44:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.863508
|
[
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[] | null | null | null | null | null | null | 64.354715
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CO_7216583962322521868975272
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[
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[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_6094"
] | 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_1340682056557617676579627
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| 2025-04-16T17:25:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.330247
|
[
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0
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[
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0
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[
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[
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66.07099605,
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[] | null | null | null | null | null | null | 164.634675
| 109.74239
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CO_1043752950696482271134859
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[
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[
0.58176466,
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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_1348"
] | 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_1356089298987843572819440
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| 2025-04-16T21:57:13
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T18:44:19
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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 | 83.684737
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CO_1285133018833370428906298
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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_1419"
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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_7943546852028596308921367
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| 2025-04-16T15:43:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,040.322291
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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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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_7754"
] | 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_7941655715528321052347226
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| 2025-04-16T15:44:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,920.893418
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[
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[] | null | null | null | null | null | null | 1,915.763793
| 1,210.589841
| null |
CO_1318097438718977572433495
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2287565545349820700047382248651759865962036007292660689621337237353737769228323527319206402482525311300191221683811757673231126188035505003159117998857310
|
[
[
5.16467517,
0,
0
],
[
-0.00000675,
2.21343236,
0
],
[
-2.58236721,
-1.10679625,
5.6048249
]
] |
[
[
-0.00022068,
1.660143,
1.40120617
],
[
2.58252164,
-0.55350684,
4.20361863
],
[
0.00005487,
0.55334453,
0.91298017
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[
2.58224593,
0.55329158,
4.69184468
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[
-0.00002159,
-0.55338459,
3.71539262
],
[
2.58232234,
1.66002064,
1.88943223
]
] |
[
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_7087"
] | 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_7944448764969603517061984
|
7944448764969603517061984206314428135444683036321264297443873439783392066502810744001923334026671435662022795414574125964349332212747888527024427089918467
| 2025-04-16T20:10:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.335275
|
[
[
34.6968258,
4.96176984,
4.467241
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[
43.29741483,
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],
[
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[
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[
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[
-0.78125223,
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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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[
4.12861163,
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[
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[
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[
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[
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[
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[
-6.65840085,
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5.10543943
],
[
26.09292023,
5.09765942,
0.3153386
]
] |
[] | null | null | null | null | null | null | 75.932377
| 34.251972
| null |
CO_1613881550565675219348210
|
1613881550565675219348210063207702354225935493047655348336427425081338217690912796588301672302859573926496482513390561222218527694117524148771692876172716
|
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|
[
[
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0,
0
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[
0,
9.29699974,
0
],
[
0,
0,
4.64899994
]
] |
[
[
4.58675298,
6.99229201,
2.31840798
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[
4.38807698,
2.291266,
2.351126
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[
1.547721,
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2.24224699
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[
1.46991898,
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[
2.99851298,
4.39889199,
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[
3.000269,
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[
5.92445698,
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0.052462
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[
5.92114698,
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0.07566399
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[
4.44683201,
5.54202,
0.89991597
],
[
4.34430101,
0.87550201,
1.04143602
],
[
1.50138497,
5.675191,
0.812253
],
[
1.504719,
0.79387198,
1.03794599
],
[
4.400228,
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3.70402601
],
[
4.45479999,
3.70215098,
3.68750398
],
[
1.13174101,
8.30585001,
3.79631801
],
[
1.50929797,
3.78211701,
3.64636702
],
[
2.95510801,
1.33746798,
3.139746
],
[
0.05135602,
6.03434302,
3.188812
],
[
5.89494402,
1.32325201,
3.15320001
],
[
3.13213601,
7.91564699,
1.382419
],
[
2.86354802,
3.27930898,
1.38818301
],
[
5.92842501,
7.951527,
1.42487801
],
[
5.80806201,
3.15172303,
1.31309302
]
] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_721"
] | 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_7951454151662005975806580
|
7951454151662005975806580261466576861495044519986844170770616167494822993400392071328800296696470188127025173647677594671253252471732964873611737759584198
| 2025-04-16T16:26:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.701763
|
[
[
0.01329303,
-0.01329303,
0
],
[
-0.01329303,
0.01329303,
0
],
[
-0.01392271,
-0.0279363,
-36.12519662
],
[
0.01392271,
0.0279363,
36.12519662
],
[
-0.0279363,
-0.01392271,
-36.12519662
],
[
0.0279363,
0.01392271,
36.12519662
]
] |
[] | null | null | null | null | null | null | 36.12521
| 24.08974
| null |
CO_6641582272892023090534177
|
6641582272892023090534177360387471456489212087061331683360641131995717913454111592328190402646503226934763596229946273703875529112482131261279808989831167
|
1645441144539849326084449385500828643197139855721926764539843018130443079765411071966317807670862531099935315182334045257924579126875561248988367306687154
|
[
[
4.0956646,
0,
0
],
[
1.20165341,
3.91541794,
0
],
[
-2.64869597,
-1.95773629,
5.28813443
]
] |
[
[
0.90111472,
2.93671356,
1.3220333
],
[
1.74750707,
-0.9790321,
3.96610034
],
[
0.30045619,
0.97884906,
0.86139374
],
[
2.34816541,
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4.4267399
],
[
-0.30042465,
-0.97882574,
3.50546078
],
[
2.94904623,
2.936507,
1.78267291
]
] |
[
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_6500"
] | 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_7949690156124906359266506
|
7949690156124906359266506216794756609479836488917380742362975942725873734841260065714638190610446747546111792976040573542777817622604965507396780425246973
| 2025-04-16T16:06:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.261856
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1.08455006,
24.06872074
],
[
0,
-1.08455006,
-24.06872074
],
[
0,
-1.07640651,
24.06620205
],
[
0,
1.07640651,
-24.06620205
]
] |
[] | null | null | null | null | null | null | 24.093144
| 16.061135
| null |
CO_7867856445926857486607000
|
786785644592685748660700047657215213930650601250101547275119327149515543125081290160980304620647183230512137992948710215785415140725007880065727195826028
|
11586650353429440966159236882752288551653922786973252284444452477088871338178263697101795649036735932870478365649016898549419300006618846570050181461170883
|
[
[
3.87539919,
0,
0
],
[
0,
3.64330145,
0
],
[
0,
-0.00007175,
5.18158423
]
] |
[
[
1.93769943,
1.82161496,
2.59079222
],
[
0,
0,
0
],
[
1.93769943,
0.71001185,
1.00981451
],
[
1.93769943,
2.93321807,
4.17177
],
[
0,
1.11157445,
3.60060774
],
[
0,
2.53165547,
1.58097671
]
] |
[
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_1517"
] | 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_7933369192854281135400550
|
7933369192854281135400550772678818487975812488469120453337563905794928423889152879389112309707749780788390300311092224541394959438839846884630136942925922
| 2025-04-16T15:42:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.823913
|
[
[
-12.77201152,
2.89210121,
-0.29328622
],
[
-12.77843422,
-1.678084,
-22.39863362
],
[
32.34016058,
-16.27904815,
-14.51662355
],
[
24.74045938,
-12.98594526,
35.38285776
],
[
-17.5482525,
11.95481196,
-52.31925327
],
[
-20.12239139,
18.55199509,
6.72816839
],
[
25.79587693,
-13.39527961,
-50.43933235
],
[
31.85949866,
19.42617964,
40.44407352
],
[
-14.26630873,
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59.81974665
],
[
-23.94291978,
33.10678369,
-68.534488
],
[
-6.05838162,
-11.5246356,
14.89535597
],
[
23.13282158,
4.09782793,
-36.47010856
],
[
-13.08776999,
14.74613826,
6.78569925
],
[
-0.80263303,
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30.26505593
],
[
25.84361278,
-15.01590268,
31.84002102
],
[
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-11.03414383,
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[
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4.6237979,
20.62079595
],
[
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45.12656366
],
[
14.62846697,
-21.3298882,
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[
-12.86068989,
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26.60556914
],
[
-20.61119006,
1.96680851,
-10.22759291
],
[
-17.41531536,
10.82188223,
-9.57256859
]
] |
[] | null | null | null | null | null | null | 79.789088
| 38.478924
| null |
CO_3241335059796671193282298
|
3241335059796671193282298050806266107341198289769154373345693896395687284053919918215889538295696047854853191538431398994664177635810203627359952991155585
|
11430057109328211939500932597938119283778320916776275792495077002494887751428543535180103344158274726347429332547532940135906644211451587780315487719632866
|
[
[
5.17600016,
0,
0
],
[
0,
5.50899976,
0
],
[
0,
0,
9.26300011
]
] |
[
[
1.897534,
3.43003899,
3.28533398
],
[
3.51446202,
2.25872298,
5.89554898
],
[
4.35193301,
2.26575601,
1.185632
],
[
0.76009798,
3.25192798,
8.08442299
],
[
1.79497399,
0.48940799,
1.34962101
],
[
3.26636801,
4.95054599,
8.12080901
],
[
0.65134602,
0.38177101,
6.07564001
],
[
4.42462699,
4.987505,
3.35212197
],
[
3.53480402,
3.42336601,
4.26671701
],
[
0.88674099,
1.81609801,
0.25790199
],
[
4.307859,
3.62601798,
9.01503998
],
[
3.41300699,
0.766127,
0.256658
],
[
1.671294,
4.55149501,
9.17609899
],
[
4.15477797,
0.87501501,
4.60762903
],
[
0.88457899,
4.782405,
4.41311998
],
[
0.21064498,
3.52612498,
2.33677202
],
[
0.121501,
2.14416499,
6.48249698
],
[
2.657676,
2.03247203,
2.09043
],
[
2.404036,
3.48681002,
7.15402202
],
[
0.12395702,
0.78979498,
2.178983
],
[
2.52121997,
0.72425903,
6.77610199
],
[
2.83699703,
4.72834801,
2.351126
]
] |
[
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_2133"
] | 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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