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data/MD/3237/MD_1275013719955186013193237.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"}
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DS_qx4h8j4luk70_0
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Quantum ESPRESSO v6.3
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DFT-PBE-TS
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C6H15N3O6
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C2H5NO2
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A5B2C2D
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data/MD/3358/MD_1253836397924609709183358.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"}
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PO_1788782620042587025866415
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| 2025-04-16T18:32:26
|
DS_qx4h8j4luk70_0
| 1
|
Quantum ESPRESSO v6.3
|
DFT-PBE-TS
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| null | null | null | null | null | 8.844955
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CO_9307476881151487758270823
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[
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C8H20N4O8
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C2H5NO2
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A5B2C2D
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[
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data/MD/9937/MD_8804695634554787084129937.json
| null | null | null |
{"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"}
|
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