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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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| 2025-04-16T16:33:13
|
DS_326i4urabisb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -42,552.320445
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O48Si24
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O2Si
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A2B
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data/MD/1155/MD_5476598583273925664831155.json
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PO_4960247516784798464977401
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| 2025-04-16T21:12:08
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DS_326i4urabisb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -56,729.759167
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DFT-PBE
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DS_326i4urabisb_0
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Quantum ESPRESSO
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data/MD/0429/MD_5272406798215663938590429.json
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DS_326i4urabisb_0
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Quantum ESPRESSO
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data/MD/0429/MD_5272406798215663938590429.json
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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Quantum ESPRESSO
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data/MD/1155/MD_5476598583273925664831155.json
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DS_326i4urabisb_0
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Quantum ESPRESSO
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data/MD/0429/MD_5272406798215663938590429.json
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data/MD/0429/MD_5272406798215663938590429.json
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data/MD/0429/MD_5272406798215663938590429.json
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{"input": {"kinetic-energy-cutoff": {"val": 884, "units": "eV"}, "kpoint-scheme": "Monkhorst-Pack", "kpoints": "8x8x8"}, "hash": "5272406798215663938590429908453384834484000277751954892697880365407232529545939217824837109886164051165098808894765631293925416077996579882103115151011473", "id": "MD_5272406798215663938590429"}
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DS_326i4urabisb_0
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Quantum ESPRESSO
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DFT-PBE
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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DS_326i4urabisb_0
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44.762891,
2.23271
],
[
1.066417,
44.762891,
5.581775
],
[
1.066417,
47.938226,
1.116355
],
[
1.066417,
41.602665,
3.349065
]
] |
[
true,
true,
true
] |
Si36
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36
| 1
| 0
|
[
0,
0,
0
] |
[
"Unified_training_set_Si_677"
] | null |
data/MD/0429/MD_5272406798215663938590429.json
| null | null | null |
{"input": {"kinetic-energy-cutoff": {"val": 884, "units": "eV"}, "kpoint-scheme": "Monkhorst-Pack", "kpoints": "8x8x8"}, "hash": "5272406798215663938590429908453384834484000277751954892697880365407232529545939217824837109886164051165098808894765631293925416077996579882103115151011473", "id": "MD_5272406798215663938590429"}
|
PO_5114318668632725489345044
|
5114318668632725489345044880699339175917236746205699119162357694764712282486107855953984587151715602909903260435218101723855322163260825405125222046143091
| 2025-04-16T20:26:39
|
DS_326i4urabisb_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -1,270.128733
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.023885381613477603,
0,
0
],
[
0,
0.023885381613477603,
0
],
[
0,
0,
0.023885381613477603
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4216456841593228121861952
|
4216456841593228121861952246755650356647926101703824496099196344952498052365555233149878401456272587836809338935658283096846123430198446385910916772534911
|
4216456841593228121861952246755650356647926101703824496099196344952498052365555233149878401456272587836809338935658283096846123430198446385910916772534911
|
[
[
2.896557,
0,
0
],
[
0,
2.896557,
0
],
[
0,
0,
2.896557
]
] |
[
[
0,
0,
0
],
[
1.448279,
1.448279,
1.448279
]
] |
[
true,
true,
true
] |
Si2
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"Unified_training_set_Si_411"
] | null |
data/MD/0429/MD_5272406798215663938590429.json
| null | null | null |
{"input": {"kinetic-energy-cutoff": {"val": 884, "units": "eV"}, "kpoint-scheme": "Monkhorst-Pack", "kpoints": "8x8x8"}, "hash": "5272406798215663938590429908453384834484000277751954892697880365407232529545939217824837109886164051165098808894765631293925416077996579882103115151011473", "id": "MD_5272406798215663938590429"}
|
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