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DS_gzbvdicu231p_0
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2025-04-16T19:07:32
DS_gzbvdicu231p_0
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2025-04-16T22:04:30
DS_gzbvdicu231p_0
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2025-04-16T18:03:12
DS_gzbvdicu231p_0
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2025-04-16T16:23:37
DS_gzbvdicu231p_0
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2025-04-16T18:33:43
DS_gzbvdicu231p_0
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DFT-PBE
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2025-04-16T20:07:31
DS_gzbvdicu231p_0
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2025-04-16T21:22:14
DS_gzbvdicu231p_0
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2025-04-16T22:04:30
DS_gzbvdicu231p_0
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2025-04-16T21:51:00
DS_gzbvdicu231p_0
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2025-04-16T16:22:12
DS_gzbvdicu231p_0
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DFT-PBE
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2025-04-16T18:54:02
DS_gzbvdicu231p_0
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2025-04-16T18:30:32
DS_gzbvdicu231p_0
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2025-04-16T21:52:07
DS_gzbvdicu231p_0
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2025-04-16T21:56:50
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2025-04-16T21:29:37
DS_gzbvdicu231p_0
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2025-04-16T19:56:50
DS_gzbvdicu231p_0
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2025-04-16T21:37:17
DS_gzbvdicu231p_0
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2025-04-16T15:41:29
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2025-04-16T18:44:20
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2025-04-16T21:26:02
DS_gzbvdicu231p_0
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2025-04-17T17:45:49
DS_gzbvdicu231p_0
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2025-04-16T15:43:17
DS_gzbvdicu231p_0
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2025-04-16T19:49:39
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2025-04-17T17:35:57
DS_gzbvdicu231p_0
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2025-04-16T18:54:39
DS_gzbvdicu231p_0
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2025-04-16T15:45:08
DS_gzbvdicu231p_0
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2025-04-16T18:11:35
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2025-04-16T21:22:14
DS_gzbvdicu231p_0
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2025-04-16T20:22:06
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2025-04-16T21:12:08
DS_gzbvdicu231p_0
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2025-04-16T16:56:02
DS_gzbvdicu231p_0
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2025-04-16T21:27:46
DS_gzbvdicu231p_0
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2025-04-16T17:54:59
DS_gzbvdicu231p_0
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2025-04-17T18:16:17
DS_gzbvdicu231p_0
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2025-04-16T16:48:30
DS_gzbvdicu231p_0
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2025-04-17T18:16:17
DS_gzbvdicu231p_0
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PO_4746144849361820783544279
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2025-04-16T21:23:51
DS_gzbvdicu231p_0
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2025-04-16T21:37:22
DS_gzbvdicu231p_0
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2025-04-16T21:21:56
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2025-04-16T21:21:56
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2025-04-16T20:58:52
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2025-04-16T16:08:10
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DS_gzbvdicu231p_0
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2025-04-16T21:17:32
DS_gzbvdicu231p_0
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2025-04-16T21:21:36
DS_gzbvdicu231p_0
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2025-04-16T20:58:52
DS_gzbvdicu231p_0
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2025-04-16T16:20:59
DS_gzbvdicu231p_0
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2025-04-17T18:48:22
DS_gzbvdicu231p_0
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2025-04-16T19:56:37
DS_gzbvdicu231p_0
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2025-04-16T17:13:47
DS_gzbvdicu231p_0
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2025-04-16T20:35:09
DS_gzbvdicu231p_0
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2025-04-16T17:42:15
DS_gzbvdicu231p_0
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2025-04-16T21:22:14
DS_gzbvdicu231p_0
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2025-04-16T16:32:30
DS_gzbvdicu231p_0
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2025-04-17T18:16:17
DS_gzbvdicu231p_0
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2025-04-16T17:25:54
DS_gzbvdicu231p_0
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2025-04-16T21:14:40
DS_gzbvdicu231p_0
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2025-04-16T20:27:55
DS_gzbvdicu231p_0
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2025-04-16T21:14:40
DS_gzbvdicu231p_0
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2025-04-16T15:44:28
DS_gzbvdicu231p_0
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2025-04-16T18:11:21
DS_gzbvdicu231p_0
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2025-04-16T18:44:30
DS_gzbvdicu231p_0
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2025-04-16T18:22:11
DS_gzbvdicu231p_0
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2025-04-17T18:37:27
DS_gzbvdicu231p_0
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2025-04-16T19:56:42
DS_gzbvdicu231p_0
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2025-04-16T16:09:58
DS_gzbvdicu231p_0
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2025-04-16T21:52:07
DS_gzbvdicu231p_0
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2025-04-16T21:37:22
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PO_4501629881795200560371442
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2025-04-16T16:57:01
DS_gzbvdicu231p_0
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PO_4514650125872746231044569
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2025-04-16T18:49:27
DS_gzbvdicu231p_0
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2025-04-16T21:37:22
DS_gzbvdicu231p_0
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2025-04-17T17:35:57
DS_gzbvdicu231p_0
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2025-04-16T16:52:27
DS_gzbvdicu231p_0
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2025-04-16T17:32:26
DS_gzbvdicu231p_0
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2025-04-16T16:10:10
DS_gzbvdicu231p_0
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2025-04-17T18:26:41
DS_gzbvdicu231p_0
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2025-04-16T16:30:02
DS_gzbvdicu231p_0
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2025-04-16T15:23:08
DS_gzbvdicu231p_0
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2025-04-17T18:26:41
DS_gzbvdicu231p_0
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2025-04-16T17:38:31
DS_gzbvdicu231p_0
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2025-04-16T16:07:38
DS_gzbvdicu231p_0
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