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2025-04-16T18:21:17
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T22:03:29
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
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2025-04-16T17:56:02
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-17T18:48:22
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
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2025-04-16T20:59:49
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
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2025-04-16T19:01:50
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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data/MD/9662/MD_8722039970351817256879662.json
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{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
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2025-04-16T21:57:13
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T16:32:54
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T16:59:46
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T20:41:37
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T16:51:12
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T22:04:30
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T17:38:31
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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PO_1008507531748368504426657
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2025-04-16T18:36:58
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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2025-04-16T17:41:42
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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PO_4451420116446708166132407
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2025-04-16T17:26:05
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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2025-04-16T16:32:54
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T20:13:01
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T21:21:56
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T20:15:15
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T18:22:24
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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data/MD/0770/MD_6128271349992784112950770.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1051023787756219414875785
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2025-04-16T20:19:21
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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data/MD/2427/MD_8957425062916214148262427.json
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null
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PO_4488161201568018039113568
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2025-04-16T21:13:40
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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data/MD/3662/MD_9227642908899945704603662.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
PO_4487379389272077330623860
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2025-04-16T16:52:33
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.495931
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C12H12
CH
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2025-04-16T15:44:12
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T16:05:15
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T21:13:40
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T16:00:34
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-17T18:48:22
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T17:41:29
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T17:25:18
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-17T17:35:57
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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PO_4551731323671007600041473
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2025-04-17T18:16:17
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T17:47:31
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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PO_1054078538740626787334356
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2025-04-16T17:26:47
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4567819076949498890770325
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2025-04-16T20:14:53
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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data/MD/0770/MD_6128271349992784112950770.json
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1056615324626626396805320
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2025-04-17T17:35:57
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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data/MD/0770/MD_6128271349992784112950770.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4593209058562351999467411
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2025-04-16T21:37:22
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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PO_1056764326753487480949393
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2025-04-17T17:45:49
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
CH
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data/MD/2427/MD_8957425062916214148262427.json
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PO_1057123221952784570512521
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2025-04-16T16:23:19
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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data/MD/0770/MD_6128271349992784112950770.json
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2025-04-16T18:59:11
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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PO_4617086457180104753502105
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2025-04-16T17:44:41
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4620099570554677199647929
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2025-04-16T15:44:29
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
CH
AB
[ "C", "H" ]
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data/MD/0770/MD_6128271349992784112950770.json
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4607858024606216662981990
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2025-04-16T16:26:57
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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data/MD/0770/MD_6128271349992784112950770.json
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4613713501155294264060636
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2025-04-16T16:08:30
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
CH
AB
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data/MD/3662/MD_9227642908899945704603662.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
PO_4615938189053197183181292
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2025-04-16T21:26:02
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.907701
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C12H12
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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"}
PO_4650148114947639421908897
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2025-04-16T18:29:47
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.891474
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C12H12
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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"}
PO_1018523237182731555573495
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2025-04-16T18:57:04
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.961514
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C12H12
CH
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[ "C", "H" ]
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data/MD/0770/MD_6128271349992784112950770.json
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1018677638104483265532027
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2025-04-16T15:43:44
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.00016
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C12H12
CH
AB
[ "C", "H" ]
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null
data/MD/2427/MD_8957425062916214148262427.json
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null
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PO_1018735623252081467187976
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2025-04-16T18:04:50
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.318991
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C24H24
CH
AB
[ "C", "H" ]
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data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1058677817367106024208682
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2025-04-16T21:51:00
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.167854
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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 ]
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1058914167724095088973781
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2025-04-16T21:30:02
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.665043
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[ 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 ]
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1019230606782642731242330
10192306067826427312423300344414380716535577318987588869767773400903302511345880104284310069600556649060957078162812034570798149587444929317522450757444571
2025-04-16T16:10:07
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.82263
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null
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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 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4652947138226456099224330
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2025-04-16T21:51:00
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,102.110438
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false
null
null
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null
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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null
data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1060545732820463128347957
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2025-04-16T17:49:49
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,046.986943
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false
null
null
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CO_8083262128668042109902865
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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 ]
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1060568706649478167753067
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2025-04-16T17:10:51
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,104.317028
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false
null
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null
null
6.245179
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CO_2421507204938958654765071
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[ true, true, true ]
C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/3662/MD_9227642908899945704603662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
PO_4687262508132521876553451
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2025-04-16T15:09:30
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.102462
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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
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_4691429475161386709114250
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2025-04-16T16:33:06
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.932274
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C24H24
CH
AB
[ "C", "H" ]
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data/MD/3662/MD_9227642908899945704603662.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
PO_1061965530607065842143786
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2025-04-17T18:37:27
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.675713
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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 ]
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null
data/MD/2427/MD_8957425062916214148262427.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_4672997911516245786389420
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2025-04-16T18:28:12
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.555963
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[ true, true, true ]
C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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48
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_4676438221303177882427841
4676438221303177882427841438282588644924556441460196979561413976501290967319153167774286498935773989427826030988597104793958224741710023211417569880850095
2025-04-16T17:41:42
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.446538
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null
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CO_1332154521452316070253604
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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 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4682026452325893544897546
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2025-04-16T20:58:52
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.345241
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false
null
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CO_2766008284177055766856188
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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48
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null
data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1022009478405888680326278
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2025-04-16T20:13:01
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.88911
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false
null
null
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CO_6472973997748062966554059
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1022140798744995743295889
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2025-04-17T17:45:49
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.403862
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null
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null
4.634049
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CO_1002718897122532782190081
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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 ]
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data/MD/2427/MD_8957425062916214148262427.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_4690803716959612398425607
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2025-04-16T15:18:43
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.101044
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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 ]
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1062406385431172787522132
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2025-04-16T18:26:51
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,053.003285
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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 ]
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data/MD/2427/MD_8957425062916214148262427.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1021824957726620824247385
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2025-04-16T20:44:11
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.784401
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[ true, true, true ]
C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/9662/MD_8722039970351817256879662.json
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null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_4705145918609141870467750
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2025-04-16T16:30:05
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.739937
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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
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4704984300976971556997884
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2025-04-16T20:36:09
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,102.731525
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1064616799484094632078549
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2025-04-16T16:44:56
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,104.847537
[ [ 1.83454733, -0.57535448, 1.0110345 ], [ -2.17908453, 0.97373961, -0.44559368 ], [ 1.9475327, 1.03756753, 1.78249018 ], [ -0.23086407, -1.04527852, 3.15371323 ], [ -1.57727853, -0.50509906, 1.54325871 ], [ 1.2731398, -0.9270519...
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false
null
null
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null
CO_3460037973394344184193102
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4757492381904797001721090
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2025-04-16T17:57:37
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,053.800896
[ [ 0.79918709, -0.65754162, -0.69993605 ], [ 0.12826339, -0.19314288, -0.34646117 ], [ -1.11322586, -0.19513575, -0.79247625 ], [ 1.64906813, 0.6577306, 0.52132916 ], [ -0.02353614, -0.08602117, -0.05075874 ], [ -0.58015473, -0.5...
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false
null
null
null
null
null
2.614952
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null
CO_1231574060089674221673314
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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 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1023232894587068597925189
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2025-04-16T17:13:54
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,053.672936
[ [ -0.00213247, -0.21277429, 0.17316823 ], [ -1.52733227, 0.52414811, -0.96766358 ], [ 0.26085343, -1.40958521, 0.88969613 ], [ -0.50404902, -2.29582192, 1.69020734 ], [ -0.30134626, 0.07202254, -0.31933576 ], [ 0.32226965, -0.31...
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false
null
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3.803572
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CO_2709858272577493714325678
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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 ]
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data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4740302051153472058906584
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2025-04-16T15:42:27
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T16:47:26
DS_8ou78o18mvfz_0
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Quantum ESPRESSO v6.3
DFT-PBE-TS
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2025-04-16T18:21:17
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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2025-04-17T18:37:27
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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PO_4778544408283149657717450
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2025-04-16T16:03:49
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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data/MD/9662/MD_8722039970351817256879662.json
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{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_4781957499328493504284985
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2025-04-16T21:56:50
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C12H12
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data/MD/0770/MD_6128271349992784112950770.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4505700511806075964323514
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2025-04-16T16:26:20
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
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C24H24
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data/MD/9662/MD_8722039970351817256879662.json
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null
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PO_1071681683607157499133183
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2025-04-16T16:50:09
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.925524
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C12H12
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data/MD/0770/MD_6128271349992784112950770.json
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null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_4522421506666524620172027
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2025-04-16T19:56:48
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.293593
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C24H24
CH
AB
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48
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null
data/MD/9662/MD_8722039970351817256879662.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1071164597662664168192826
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2025-04-16T17:29:32
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,104.691474
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C24H24
CH
AB
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data/MD/9662/MD_8722039970351817256879662.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1070927435076400566156248
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2025-04-16T16:08:56
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.584836
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C12H12
CH
AB
[ "C", "H" ]
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data/MD/2427/MD_8957425062916214148262427.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1071479468867413073796007
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2025-04-16T21:52:07
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.308631
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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null
data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1072344036976855768768746
10723440369768557687687463294192536483701860918230439435318761481185725331642604255531769049163041238882938790545884498382922313266588088351902422667676835
2025-04-16T17:54:05
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.733944
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C12H12
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1073161861268462115941300
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2025-04-16T16:42:03
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.710481
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null
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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 ]
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null
data/MD/2427/MD_8957425062916214148262427.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_5056808530321260232966473
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2025-04-16T18:34:51
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.144564
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null
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CO_1048109524881996444629311
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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 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_5038124565576670444932971
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2025-04-16T20:22:20
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,103.819024
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null
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CO_3804505504761992105317425
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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null
data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_5058292714395650332288475
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2025-04-16T18:55:10
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.032003
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C12H12
CH
AB
[ "C", "H" ]
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[ 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1075539626255171109760357
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2025-04-16T21:30:02
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.311644
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C12H12
CH
AB
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null
data/MD/2427/MD_8957425062916214148262427.json
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null
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{"input": {"encut": "100 Ry", "kpoints": "4x3x3"}, "hash": "8957425062916214148262427760717706278699010417370435407862674748305592967897773493567584885381146460548599710344045654162785664560065698259555309578607054", "id": "MD_8957425062916214148262427"}
PO_1028391909723965667147355
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2025-04-16T21:12:08
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,107.282422
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/9662/MD_8722039970351817256879662.json
null
null
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{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_5066407227087585321605803
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2025-04-16T18:46:38
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.110429
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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 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1076280636529617937615761
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2025-04-16T17:28:31
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,102.701002
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null
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/3662/MD_9227642908899945704603662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "3x2x3"}, "hash": "9227642908899945704603662841450792353844238779400398652070414283727933236316402064006659331259392495544732672518448774084617953389209290526302229448696907", "id": "MD_9227642908899945704603662"}
PO_1076224372819636664441333
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2025-04-16T16:50:16
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.353882
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null
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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 ]
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_1028811916511151549249482
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2025-04-16T19:57:19
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,102.834404
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false
null
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null
CO_1080626063352504518721445
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C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_5104850410602243368089596
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2025-04-16T21:43:16
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-4,106.019887
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false
null
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null
3.507951
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CO_1303668455083893180973123
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[ true, true, true ]
C24H24
CH
AB
[ "C", "H" ]
[ 0.5, 0.5 ]
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data/MD/9662/MD_8722039970351817256879662.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"}
PO_1029726908732289541806972
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2025-04-16T15:14:02
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.493267
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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
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_5109659332266662990395147
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2025-04-16T18:41:17
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.232962
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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
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null
data/MD/0770/MD_6128271349992784112950770.json
null
null
null
{"input": {"encut": "100 Ry", "kpoints": "4x4x3"}, "hash": "6128271349992784112950770003156090636971191461361844600573655401156063516100927885987938775519686517021665543104333342868956408644181370884156876570064493", "id": "MD_6128271349992784112950770"}
PO_5097440761142933823509013
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2025-04-16T19:49:43
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,051.693944
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[ 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
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[ "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
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2025-04-16T16:29:37
DS_8ou78o18mvfz_0
1
Quantum ESPRESSO v6.3
DFT-PBE-TS
-2,052.655961
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[ 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"}