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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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DS_ech19sh1koj4_0
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Quantum ESPRESSO v6.3
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[
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[
true,
true,
true
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C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
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1,
1,
6,
6,
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1
] | 24
| 2
| 3
|
[
1,
1,
1
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[
"benzene_test_AIMS_PBE0_MBD"
] | null |
data/MD/0770/MD_6128271349992784112950770.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
|
PO_1303732756674403344336305
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| 2025-04-16T16:06:34
|
DS_ech19sh1koj4_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.305462
|
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[
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[] | null | null | null | null | null | null | 5.556335
| 2.698776
| null |
CO_5178709567674317980722329
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[
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[
true,
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true
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C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
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1
] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_test_AIMS_PBE0_MBD"
] | null |
data/MD/3662/MD_9227642908899945704603662.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
|
PO_1304652713193896581167318
|
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| 2025-04-16T17:17:12
|
DS_ech19sh1koj4_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,627.376284
|
[
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[
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[] | null | null | null | null | null | null | 5.42867
| 2.429948
| null |
CO_7108346955321083531678849
|
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|
12071390988173357365959522352571309080035981157824820645627848271867691922117138557351286757553612981296539663014982421319229375099930762745037081541181579
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[
3.50235,
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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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] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_test_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_1307994521111633445270466
|
13079945211116334452704660351560425449637072300677366483108401194248061110197599520856365286170254424552057003973703138774786349536138009154838774001727672
| 2025-04-16T22:04:30
|
DS_ech19sh1koj4_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
| -12,628.181219
|
[
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[
-1.67979053,
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2.22861614
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] |
[] | null | null | null | null | null | null | 5.000709
| 2.365724
| null |
CO_3703358037081044035494791
|
370335803708104403549479170152939196601287915460128124276546578261304408856094075921482659017225252550110024561919578564720683137243682026440188307153092
|
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[
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] |
[
true,
true,
true
] |
C12H12
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
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[
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] | 24
| 2
| 3
|
[
1,
1,
1
] |
[
"benzene_test_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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