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CO_8509841658435432981688061
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[
true,
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C12H12
|
CH
|
AB
|
[
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| 2
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|
[
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[
"benzene_train_FPS_QE_PBE_TS",
"benzene_train_FPS_AIMS_PBE0_MBD"
] | 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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PO_1060646598967382753500291
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| 2025-04-16T18:07:48
|
DS_ce4zytu7ph7e_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,619.118284
|
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[] | null | null | null | null | null | null | 10.114854
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CO_9059347894093636025824602
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[
true,
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true
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C12H12
|
CH
|
AB
|
[
"C",
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[
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[
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| 2
| 3
|
[
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1,
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[
"benzene_train_FPS_QE_PBE_TS",
"benzene_train_FPS_AIMS_PBE0_MBD"
] | null |
data/MD/2427/MD_8957425062916214148262427.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
|
PO_4682854081781642517083664
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| 2025-04-16T16:50:04
|
DS_ce4zytu7ph7e_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.882773
|
[
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[] | null | null | null | null | null | null | 5.388913
| 2.383603
| null |
CO_2584589858283828280729202
|
2584589858283828280729202808665332778352901107707946791396698987537541127992385401677860236465105365089340074647051893679900582251376483121519159993836075
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[
true,
true,
true
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C12H12
|
CH
|
AB
|
[
"C",
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[
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[
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| 2
| 3
|
[
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[
"benzene_train_FPS_QE_PBE_TS",
"benzene_train_FPS_AIMS_PBE0_MBD"
] | 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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