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2025-10-21T10:36:33
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2025-10-21T10:36:33
DS_m0z5hh54l9sq_0
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DFT-PBE
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2025-10-21T10:36:33
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2025-10-21T10:36:33
DS_m0z5hh54l9sq_0
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2025-10-21T10:36:33
DS_m0z5hh54l9sq_0
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DFT-PBE
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2025-10-21T10:36:33
DS_m0z5hh54l9sq_0
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2025-10-21T10:36:33
DS_m0z5hh54l9sq_0
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2025-10-21T10:36:33
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2025-10-21T10:36:33
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2025-10-21T10:36:33
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