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DS_3qi25f3sxkwr_0
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[
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],
[
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]
] |
[
true,
true,
true
] |
C24H24
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_train_FPS_QE_PBE_TS"
] | null |
data/MD/9662/MD_8722039970351817256879662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
|
PO_1001169701719163374554503
|
10011697017191633745545032187897216564152887018382933218684172239252837471198695375390398935689296075536796973729934953230436914002809641202186538229865981
| 2025-04-16T21:43:16
|
DS_3qi25f3sxkwr_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -2,052.205416
|
[
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| null | null | null | null | null | 6.531679
| 2.403397
| null |
CO_9885305300280028210736065
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[
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] |
[
true,
true,
true
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C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
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[
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1,
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1,
1,
6,
6,
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6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_train_FPS_QE_PBE_TS"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
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