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DS_kvjft3au55qb_0
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data/MD/1440/MD_1083719174028611920121440.json
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{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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data/MD/1440/MD_1083719174028611920121440.json
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{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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[
true,
true,
true
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O30Ti16
|
O15Ti8
|
A15B8
|
[
"O",
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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_9718168002881192178332968
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| 2025-04-16T17:47:31
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.564047
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[] | null | null | null | null | null | null | 62.29667
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3123"
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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_9718072389190492799845818
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| 2025-04-16T15:18:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,934.817429
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[
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19.17410179,
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[] | null | null | null | null | null | null | 70.127085
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CO_5087383627074783887277745
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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8,
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3025"
] | 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_9724573618791656878339857
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| 2025-04-16T17:29:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.225906
|
[
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[] | null | null | null | null | null | null | 102.746296
| 45.203623
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CO_2241241149053653548556097
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[
2.53086799,
4.47757102,
2.30135598
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
0.36363636363636365
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[
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8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2444"
] | 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_9724460211390453662868457
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| 2025-04-16T21:29:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,981.91212
|
[
[
-0.08501245,
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265.20754163
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74.11106727
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[
-0.02850991,
0.00424688,
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] |
[] | null | null | null | null | null | null | 265.207721
| 126.845312
| null |
CO_1142749479511081353507300
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_6978"
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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_3984293607981718240678624
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| 2025-04-16T18:33:43
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.160937
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[] | null | null | null | null | null | null | 66.778638
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CO_6489007230489639628274675
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1051"
] | 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_3984899151427695463533465
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| 2025-04-16T17:41:29
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.187654
|
[
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[] | null | null | null | null | null | null | 100.386137
| 44.372921
| null |
CO_5794967682251163998147514
|
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[
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5908"
] | 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_3781020339833895397366703
|
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| 2025-04-16T20:28:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,937.327205
|
[
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[
-38.18285224,
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25.4168577
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] |
[] | null | null | null | null | null | null | 48.33971
| 38.712475
| null |
CO_9085537053428022451791217
|
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[
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[
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[
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[
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7.78889925
],
[
3.74753356,
3.97886207,
2.88260564
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3878"
] | 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_3781579654547252592943296
|
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| 2025-04-16T16:28:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.675949
|
[
[
-27.79993375,
49.21029391,
17.15358264
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[
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[
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O14Ti8
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O7Ti4
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A7B4
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data/MD/1440/MD_1083719174028611920121440.json
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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 |
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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
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| 2025-04-16T17:26:47
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,867.640921
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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_3992325133979866144090519
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| 2025-04-16T20:26:39
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,931.672998
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O16Ti8
|
O2Ti
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A2B
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[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_3789159641892482889093170
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| 2025-04-16T20:41:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.460185
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[
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[] | null | null | null | null | null | null | 62.466259
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O16Ti8
|
O2Ti
|
A2B
|
[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_3777434620614629933285783
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| 2025-04-16T21:23:51
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,927.266537
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[
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[] | null | null | null | null | null | null | 67.382214
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DS_kvjft3au55qb_0
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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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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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DS_kvjft3au55qb_0
| 1
|
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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[
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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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| 2025-04-16T18:04:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.494976
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[] | null | null | null | null | null | null | 109.473343
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CO_6272208940665117561440076
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_270"
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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_3782694836006563831019197
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| 2025-04-16T18:26:42
|
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 | 171.538414
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CO_3380001663229873973042596
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[
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true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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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_3807845936935513737213229
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| 2025-04-16T21:12:08
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.491362
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[] | null | null | null | null | null | null | 81.584933
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[
true,
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true
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O16Ti8
|
O2Ti
|
A2B
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_3779981589971083561369271
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| 2025-04-16T21:09:01
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,519.990194
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[
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[] | null | null | null | null | null | null | 2.214265
| 1.182574
| null |
CO_1020948188197677901964841
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
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| 2
| 3
|
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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_3808385446549828061755435
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| 2025-04-16T20:31:48
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.313783
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[] | null | null | null | null | null | null | 74.813173
| 37.822217
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CO_7751924483483863606170137
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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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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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| 2025-04-16T17:11:15
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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true
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O15Ti8
|
O15Ti8
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A15B8
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[
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| 2
| 3
|
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1,
1,
1
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[
"TiO2_6204"
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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_9721005364298545936055535
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| 2025-04-16T17:29:12
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.35468
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[] | null | null | null | null | null | null | 80.937066
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CO_1849382035406498340482286
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
0.6363636363636364,
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8,
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] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5457"
] | 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_9719964802731680118613479
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| 2025-04-16T20:47:06
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,891.131409
|
[
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[] | null | null | null | null | null | null | 136.097138
| 87.830346
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CO_7275403069116034095507961
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[
4.28883912,
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
0.3333333333333333
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[
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8,
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8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4209"
] | 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_9725280644827986963927737
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| 2025-04-16T21:43:16
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.430689
|
[
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[
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O16Ti8
|
O2Ti
|
A2B
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_5664"
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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_9731246697672282742372433
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| 2025-04-16T18:21:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.942215
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[] | null | null | null | null | null | null | 88.803846
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CO_3688770876869362117344312
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
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[
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] | 22
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_5787"
] | 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_9733035414470876821756050
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| 2025-04-16T19:57:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,978.224922
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[
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[
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[
0,
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[] | null | null | null | null | null | null | 24.07473
| 16.019112
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CO_8019394117754982746021994
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1602"
] | 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_9734575016417938364005294
|
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| 2025-04-16T21:14:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.872338
|
[
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0
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[
0,
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25.13009214
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[] | null | null | null | null | null | null | 35.539317
| 23.690876
| null |
CO_1209513430478465299310988
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[
0,
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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,
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8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1885"
] | 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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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O14Ti8
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O7Ti4
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A7B4
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[
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_9750355134717630989415661
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| 2025-04-16T18:40:35
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.768879
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_9750188707676027717936192
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| 2025-04-16T20:20:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.437353
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[
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[] | null | null | null | null | null | null | 61.237416
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CO_1194790032862078134570125
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[
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
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[
0.6521739130434783,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_715"
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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_9755126252010299683929639
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| 2025-04-16T18:08:39
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.422473
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[
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[] | null | null | null | null | null | null | 118.159398
| 44.366351
| null |
CO_1170710761490083408660402
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O16Ti8
|
O2Ti
|
A2B
|
[
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_9752144673101243709501592
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| 2025-04-16T18:15:45
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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 | 27.128729
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CO_1810585832090357785781300
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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[
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[
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| 2
| 3
|
[
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1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_9753755311530378705591684
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| 2025-04-16T20:32:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.102439
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[] | null | null | null | null | null | null | 84.476236
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CO_5855423354266386873541889
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
|
PO_9753688318064315807453456
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| 2025-04-16T18:26:59
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,949.581874
|
[
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26.13240042,
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[] | null | null | null | null | null | null | 59.844624
| 37.961422
| null |
CO_3022434657279635918801643
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3002"
] | 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_9758408445963370483532456
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| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.143931
|
[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4698"
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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_9758774006948658924347332
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| 2025-04-16T16:26:45
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.339915
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[] | null | null | null | null | null | null | 94.462084
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CO_4471312880937735615741332
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[
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
0.6521739130434783,
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8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2772"
] | 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_9751029114356946421314708
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| 2025-04-17T18:26:41
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.208945
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[
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[
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[] | null | null | null | null | null | null | 64.948119
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CO_1291525059099404159649691
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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_7045"
] | 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_9751735346329704135614801
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| 2025-04-16T19:05:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.927487
|
[
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[
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[] | null | null | null | null | null | null | 51.203194
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CO_9011312555382991938335048
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[
1.92085002,
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4892"
] | 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_3793238081917845403497443
|
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| 2025-04-16T19:07:32
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.591845
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[
[
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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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19.3540194,
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[
0,
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24.21227849
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] |
[] | null | null | null | null | null | null | 31.045395
| 20.68079
| null |
CO_4651574114025508397013317
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[
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[
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] |
[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1743"
] | 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_3792716251467243164263872
|
379271625146724316426387282785063712605153005139848736311147265594334623641197443700905871440904735258387335230317743196368084653869932296243825793113145
| 2025-04-16T18:29:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,986.759311
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[
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0,
0
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[
-78.3890226,
38.97488589,
-41.07426092
]
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[] | null | null | null | null | null | null | 96.722339
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| null |
CO_8195363457226862329876426
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[
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[
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[
1.10250978,
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] |
[
true,
true,
true
] |
O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1253"
] | 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_3794916625007014376353240
|
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| 2025-04-16T16:31:56
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,904.284692
|
[
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[
14.81502388,
39.15860275,
-18.26373236
]
] |
[] | null | null | null | null | null | null | 69.854856
| 43.733771
| null |
CO_3523089542031331311239992
|
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0,
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12.02378237
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[
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[
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[
4.84106299,
6.21800844,
3.24788529
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] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2972"
] | 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_3810890861948561729264400
|
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| 2025-04-16T20:41:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,924.547938
|
[
[
-1.00554752,
-0.7997157,
1815.06657015
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[
1.00554752,
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[
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-17.98334732
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[
0.02901387,
-0.00214779,
17.98334732
]
] |
[] | null | null | null | null | null | null | 1,815.067025
| 1,147.200447
| null |
CO_3913371735126555349405168
|
391337173512655534940516899391217454062746018847654938505744020791760967301218803391942120634660849354391827330368895969207207150873893121674333964970377
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[
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0
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[
-2.60898955,
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5.6626066
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[
[
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3.75369564
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[
2.60894422,
1.67713426,
1.90891091
]
] |
[
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_7073"
] | 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_3813278654775073463501609
|
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| 2025-04-16T16:30:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.593222
|
[
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[
-18.65384077,
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]
] |
[] | null | null | null | null | null | null | 62.740439
| 29.199017
| null |
CO_9766043862895133016336867
|
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[
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[
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[
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[
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[
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[
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[
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[
0.05889298,
3.39218302,
1.56378598
]
] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
0.34782608695652173
] |
[
22,
22,
22,
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22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_966"
] | 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_3822009335917288540814880
|
3822009335917288540814880270419315133167914658116679691896461667797687539920973380951903801033372618596382748400518872705730526558471026305893317902109428
| 2025-04-16T18:33:38
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,034.481928
|
[
[
-23.12097674,
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-14.84395394
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[
24.48989993,
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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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true,
true,
true
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O30Ti16
|
O15Ti8
|
A15B8
|
[
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|
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1,
1,
1
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[
"TiO2_7263"
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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_3837789229371529830722777
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| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,518.106502
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[] | null | null | null | null | null | null | 68.040452
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CO_9104490396592243305583742
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[
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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"}
|
PO_3823024575968941987845500
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| 2025-04-16T21:37:22
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.089121
|
[
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[] | null | null | null | null | null | null | 151.954651
| 65.447647
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CO_1983866885103414311344441
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
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[
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] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5095"
] | 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_3820934863271841979820029
|
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| 2025-04-16T16:20:57
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,515.443732
|
[
[
-19.04031103,
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84.07179213
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[] | null | null | null | null | null | null | 97.739717
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CO_1546954119441530052935374
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2579"
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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_3823174513644481396895398
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| 2025-04-16T22:03:29
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,901.315249
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[] | null | null | null | null | null | null | 77.23884
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CO_5687672861541949592740110
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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8,
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8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_3540"
] | 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_3778967570131774020922328
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| 2025-04-16T21:04:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.262763
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[
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[
0,
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[] | null | null | null | null | null | null | 52.749993
| 35.151567
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CO_7697007587458725194722546
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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_1784"
] | 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_3778994569167138362146484
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| 2025-04-16T15:45:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,939.349807
|
[
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34.98564119,
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[] | null | null | null | null | null | null | 99.856203
| 71.606169
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CO_8860548736054311033743411
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[
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
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[
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8,
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8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_3474"
] | 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_3795408051911120526138669
|
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| 2025-04-16T21:12:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 89.794214
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CO_5869871824290873271208874
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 2
| 3
|
[
1,
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1
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[
"TiO2_4672"
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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_3795600309172634754908849
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| 2025-04-16T21:52:07
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,074.228709
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[] | null | null | null | null | null | null | 87.879253
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CO_3177098297372970556856536
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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| 2
| 3
|
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1,
1
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[
"TiO2_2102"
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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_3795654569567296056745576
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| 2025-04-16T16:28:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,033.124841
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[
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[] | null | null | null | null | null | null | 92.53489
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CO_8712523845062619827018458
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[
true,
true,
true
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O30Ti16
|
O15Ti8
|
A15B8
|
[
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[
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| 2
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|
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
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O15Ti8
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A15B8
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
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O15Ti8
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A15B8
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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| 2025-04-16T16:32:50
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
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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_3811326372922967095353434
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| 2025-04-16T16:10:44
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_3811229384993756234761150
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O15Ti8
|
O15Ti8
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A15B8
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_3829018013248406214222562
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| 2025-04-16T17:21:01
|
DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -19,950.232566
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[] | null | null | null | null | null | null | 124.357459
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CO_8215313293490824231668122
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[
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O16Ti8
|
O2Ti
|
A2B
|
[
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| 3
|
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1
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[
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 Ry", "pseudopotential": "GBRV ultrasoft", "scf-energy-convergence": "1 x 10^-6 Ry", "variable-cell-opt-threshold": "0.5 kbar"}, "hash": "1083719174028611920121440110993885668834598173767735416752689915921122657351575278301317596475929089741840778412265786857961882176140856352935763938180539", "id": "MD_1083719174028611920121440"}
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PO_3811515370104126504882018
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| 2025-04-16T21:57:13
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,900.05714
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[] | null | null | null | null | null | null | 232.512956
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CO_8479065045638254339114307
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[
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true
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O16Ti8
|
O2Ti
|
A2B
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[
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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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PO_3811368769705522327084938
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| 2025-04-16T19:57:32
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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[] | null | null | null | null | null | null | 146.145823
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4379"
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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_3814685115510551855114370
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| 2025-04-16T18:44:42
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,990.380187
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[] | null | null | null | null | null | null | 10.269376
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CO_1120285507420834558812608
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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,
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] | 6
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_6456"
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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_3811197438161027950745371
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| 2025-04-17T18:37:27
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,958.474881
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[
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[] | null | null | null | null | null | null | 25.395854
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CO_5720968558832235151194305
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
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] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4493"
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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_3811977070995841404636975
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| 2025-04-16T15:44:34
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,980.797635
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[
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[
0,
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[] | null | null | null | null | null | null | 54.033406
| 35.98549
| null |
CO_9602075870292473877149399
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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_1836"
] | 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_3818282345927621511828561
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| 2025-04-16T17:59:53
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.608906
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[
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CO_7358652625783066868237768
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_5065"
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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_9775051844783773272758644
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| 2025-04-16T21:37:17
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,982.805408
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[
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[] | null | null | null | null | null | null | 35.35568
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CO_2587480162996973544433492
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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_7208"
] | 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_9775732325869061457360058
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| 2025-04-16T15:14:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,878.122988
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[
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[
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[] | null | null | null | null | null | null | 238.6608
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CO_9080547226278374224001555
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[
true,
true,
true
] |
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_4230"
] | 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_9772621757776679630970450
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| 2025-04-16T17:13:46
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.101669
|
[
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[] | null | null | null | null | null | null | 83.712673
| 41.5249
| null |
CO_7609485464918718585724495
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[
2.77492702,
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] |
[
true,
true,
true
] |
O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
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[
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8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2532"
] | 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_9779679737881826358982165
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| 2025-04-16T17:09:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,906.541465
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[
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
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DS_kvjft3au55qb_0
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
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DS_kvjft3au55qb_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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O16Ti8
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O2Ti
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A2B
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[
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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_9764099907359517101459438
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| 2025-04-16T20:41:30
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.709687
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[
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
0.6363636363636364,
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_2042"
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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_9766177857401275384874738
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| 2025-04-16T20:58:52
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,892.395571
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CO_1205103616140648570260563
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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8,
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8,
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8
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_4138"
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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_9767639093331493772298068
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| 2025-04-16T19:57:36
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.326369
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[
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[
0,
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[] | null | null | null | null | null | null | 55.287081
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CO_1131972246593895540172964
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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_1555"
] | 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_9774719436080225523713122
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| 2025-04-16T16:03:23
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,073.121533
|
[
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[] | null | null | null | null | null | null | 82.820141
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CO_1138692905447434558542280
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[
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
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[
0.6363636363636364,
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8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_574"
] | 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_9751954839606287810201548
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| 2025-04-16T18:44:42
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,072.197556
|
[
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[] | null | null | null | null | null | null | 88.03085
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CO_1321606366427250242087536
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[
2.30185902,
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] |
[
true,
true,
true
] |
O14Ti8
|
O7Ti4
|
A7B4
|
[
"O",
"Ti"
] |
[
0.6363636363636364,
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8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2458"
] | 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_9759133377424366286318030
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| 2025-04-16T18:56:50
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,928.857265
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[
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18.37698887,
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[] | null | null | null | null | null | null | 71.476306
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CO_7630248399779814292214668
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[
4.46432657,
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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,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_2957"
] | 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_9756540465759102110510940
|
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| 2025-04-16T16:50:09
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,983.992745
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[
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0,
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0
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0
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[
-123.89084134,
62.16938725,
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[] | null | null | null | null | null | null | 155.143433
| 103.411901
| null |
CO_2868120453849760715104063
|
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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_1340"
] | 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_9763257473976141774582301
|
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| 2025-04-16T20:04:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,517.792236
|
[
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[
3.61853719,
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[] | null | null | null | null | null | null | 57.363279
| 31.321547
| null |
CO_2554776905126344175718535
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[
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[
true,
true,
true
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O15Ti8
|
O15Ti8
|
A15B8
|
[
"O",
"Ti"
] |
[
0.6521739130434783,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 23
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_950"
] | 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_9765138492668390566341442
|
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| 2025-04-16T18:33:37
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,933.413307
|
[
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[
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]
] |
[] | null | null | null | null | null | null | 47.602601
| 37.363363
| null |
CO_2620712201759469620234142
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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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data/MD/1440/MD_1083719174028611920121440.json
| null | null | null |
{"input": {"electron-density-cutoff": "200 Ry", "k-point-density": "8x8x8 per 6-atom unit cell", "k-point-scheme": "gamma-centered mesh", "plane-wave-cutoff": "40 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_9783297396322711826093384
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| 2025-04-16T18:24:27
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DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,961.118533
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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_4579"
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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_9786077943039400652674939
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| 2025-04-16T17:25:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,066.505138
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[
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[] | null | null | null | null | null | null | 137.319814
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CO_7231160145709612323312716
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[
true,
true,
true
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O14Ti8
|
O7Ti4
|
A7B4
|
[
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[
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8
] | 22
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5702"
] | 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_9786683773498139812866873
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| 2025-04-16T17:45:47
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,959.130525
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[
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[] | null | null | null | null | null | null | 84.02692
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CO_3938963055924123252935150
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[
1.77314199,
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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
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_4763"
] | 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_9786837190428472831508661
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| 2025-04-16T16:32:54
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.765335
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[
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[
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[] | null | null | null | null | null | null | 54.381049
| 36.261104
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CO_3147841434131195971537881
|
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
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| 2
| 3
|
[
1,
1,
1
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[
"TiO2_6559"
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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_9787022146490246950866398
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| 2025-04-16T15:23:08
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,516.997634
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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_1052"
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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_9789244955333016508556566
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| 2025-04-16T17:20:25
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,957.6168
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[
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[] | null | null | null | null | null | null | 108.924946
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CO_2914050669134648208196895
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[
true,
true,
true
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O16Ti8
|
O2Ti
|
A2B
|
[
"O",
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[
0.6666666666666666,
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8,
8,
8,
8,
8,
8,
8,
8,
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] | 24
| 2
| 3
|
[
1,
1,
1
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[
"TiO2_279"
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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_3845033743734642792588665
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| 2025-04-16T20:17:40
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,985.156117
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[
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[
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[
0,
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[] | null | null | null | null | null | null | 33.090709
| 22.036809
| null |
CO_4592941481078963018449191
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[
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[
true,
true,
true
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O4Ti2
|
O2Ti
|
A2B
|
[
"O",
"Ti"
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[
0.6666666666666666,
0.3333333333333333
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[
22,
22,
8,
8,
8,
8
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| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_1591"
] | 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_3851307363668241433444561
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| 2025-04-16T21:22:14
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -19,960.487876
|
[
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[] | null | null | null | null | null | null | 88.897366
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CO_4215719399504675598232499
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0.76512299
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[
5.67345424,
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],
[
5.64877722,
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],
[
1.86491821,
4.67828424,
4.16933882
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[
1.87965622,
0.91296025,
4.01785781
],
[
3.65295924,
2.94983624,
3.30484882
],
[
3.85598921,
-0.87299376,
3.24257482
],
[
0.01053624,
2.9233642,
3.06875682
],
[
0.06343824,
-0.8850788,
3.28643981
],
[
5.81748999,
6.47969102,
1.82237702
],
[
5.67374799,
2.66861103,
1.571508
],
[
2.01493398,
6.556132,
1.68944901
],
[
1.93918099,
2.93098198,
1.55178397
]
] |
[
true,
true,
true
] |
O16Ti8
|
O2Ti
|
A2B
|
[
"O",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_5229"
] | 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_3857125780374996741184650
|
3857125780374996741184650592764447740263048116978821756256175383067171883895367161414090654121739513550763697299349095479066876648149167545161360883092753
| 2025-04-17T17:45:49
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -39,481.09747
|
[
[
0,
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[
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],
[
0.03750028,
0.20271176,
-0.4126087
]
] |
[] | null | null | null | null | null | null | 3.384327
| 0.902303
| null |
CO_5411763905382385179096448
|
5411763905382385179096448864026314449771524074323196510854931361248254333314994507644907552876628095563676724351590400382324033625060073141499598426473520
|
5260449062196371172176410395282112410251085290983186820622043850717762824040333321005100705228204054786478764363852847325127106035234711755063039227618023
|
[
[
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0
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[
0,
9.29428401,
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[
0,
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] |
[
[
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[
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[
3.00661654,
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[
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[
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[
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[
1.48297199,
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[
4.44891576,
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[
4.44891576,
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3.73901168
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[
4.44891576,
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[
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[
1.48297199,
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[
1.48297199,
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[
2.9414725,
5.99389791,
7.87497426
],
[
2.96651209,
6.04745698,
3.21473899
],
[
2.92230046,
1.4832264,
7.91609463
],
[
2.97570906,
1.40635665,
3.22313435
],
[
0.02447127,
5.99389791,
7.87497426
],
[
-0.00056833,
6.04745698,
3.21473899
],
[
0.0436433,
1.4832264,
7.91609463
],
[
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3.22313435
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[
2.97570906,
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6.05348543
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[
2.96651209,
7.86189422,
1.40030175
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[
2.92230046,
3.2689394,
6.13038163
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[
2.9414725,
3.22784549,
1.34676914
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[
-0.00976529,
7.87026313,
6.05348543
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[
-0.00056833,
7.86189422,
1.40030175
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[
0.0436433,
3.2689394,
6.13038163
],
[
0.02447127,
3.22784549,
1.34676914
]
] |
[
true,
true,
true
] |
O31Ti16
|
O31Ti16
|
A31B16
|
[
"O",
"Ti"
] |
[
0.6595744680851063,
0.3404255319148936
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 47
| 2
| 3
|
[
1,
1,
1
] |
[
"TiO2_7482"
] | 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_3853213827954041489296592
|
3853213827954041489296592520477054697919980524459277999868875350244441189232330360571586459462801807075314464020531232280926739186529873800540275964132596
| 2025-04-16T16:05:10
|
DS_kvjft3au55qb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -4,987.937106
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-70.35112013,
32.78650568,
34.85068196
],
[
70.35112013,
-32.78650568,
-34.85068196
],
[
70.34184295,
-32.76750342,
34.83247755
],
[
-70.34184295,
32.76750342,
-34.83247755
]
] |
[] | null | null | null | null | null | null | 85.081168
| 56.713295
| null |
CO_7172993925174689855253720
|
7172993925174689855253720734288028803956155391630237068217223484322507468871623376319630560889028785783290351224916176659371800495920967781034765976265831
|
6706016436596517127367706062738492992814090901766293946271678565293918621399206549779281931761924659984503943268909186608163120714978317828003088948050271
|
[
[
2.90020403,
0,
0
],
[
1.11856875,
4.4043638,
0
],
[
-0.00000719,
-0.00005955,
4.58066692
]
] |
[
[
2.00938268,
2.20215204,
2.29033351
],
[
0,
0,
0
],
[
1.6680931,
0.85833398,
0.89270454
],
[
2.35067221,
3.54597011,
3.68796248
],
[
0.34128652,
1.34379396,
3.18303897
],
[
0.77727492,
3.0605102,
1.39762805
]
] |
[
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_1110"
] | 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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