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DS_8ou78o18mvfz_0
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data/MD/2427/MD_8957425062916214148262427.json
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
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DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
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DS_8ou78o18mvfz_0
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DS_8ou78o18mvfz_0
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DS_8ou78o18mvfz_0
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data/MD/2427/MD_8957425062916214148262427.json
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DS_8ou78o18mvfz_0
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0.872513
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_5094396102306948481685521
|
5094396102306948481685521318970146640815797443896505441665737183358221996848256598726633562224053327323704926559528474298896577242314218559976591679403711
| 2025-04-16T16:29:37
|
DS_8ou78o18mvfz_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -2,052.655961
|
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
1.02051905,
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]
] |
[
[
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[
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5.908681742814074
],
[
-4.42609668417036,
5.908681742814074,
-3.176442574652037
]
] | false
| null | null | null | null | null | 4.947127
| 1.94914
| null |
CO_2506333683401898118172219
|
2506333683401898118172219848650446707638977101133200844402587678974420685610031962841074280063257575336552877897450846656887869425424269665304657768271025
|
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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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0.971454
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[
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[
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[
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[
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[
0.144944,
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[
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[
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[
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[
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[
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[
0.401349,
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3.19207
],
[
2.50619,
0.870693,
3.99098
]
] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_val_QE_PBE_TS"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
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