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2025-04-16T18:25:21
DS_gzbvdicu231p_0
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PO_4567097480487876829632640
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2025-04-16T16:55:27
DS_gzbvdicu231p_0
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2025-04-16T20:03:41
DS_gzbvdicu231p_0
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2025-04-16T17:12:08
DS_gzbvdicu231p_0
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2025-04-17T18:16:17
DS_gzbvdicu231p_0
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2025-04-16T15:41:55
DS_gzbvdicu231p_0
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2025-04-16T18:45:21
DS_gzbvdicu231p_0
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2025-04-16T16:51:12
DS_gzbvdicu231p_0
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2025-04-16T21:29:37
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2025-04-16T18:41:17
DS_gzbvdicu231p_0
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2025-04-16T21:51:46
DS_gzbvdicu231p_0
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2025-04-16T16:25:53
DS_gzbvdicu231p_0
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2025-04-16T15:44:29
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2025-04-16T18:25:21
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2025-04-16T21:56:50
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2025-04-16T16:32:54
DS_gzbvdicu231p_0
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2025-04-16T18:49:16
DS_gzbvdicu231p_0
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2025-04-16T16:32:22
DS_gzbvdicu231p_0
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2025-04-16T18:45:26
DS_gzbvdicu231p_0
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2025-04-16T15:45:35
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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2025-04-17T17:35:57
DS_gzbvdicu231p_0
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2025-04-16T17:47:42
DS_gzbvdicu231p_0
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2025-04-16T16:51:20
DS_gzbvdicu231p_0
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2025-04-16T17:03:14
DS_gzbvdicu231p_0
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2025-04-16T21:38:17
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2025-04-16T16:23:10
DS_gzbvdicu231p_0
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2025-04-16T21:09:01
DS_gzbvdicu231p_0
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2025-04-17T18:48:22
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2025-04-16T18:34:51
DS_gzbvdicu231p_0
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2025-04-16T17:31:41
DS_gzbvdicu231p_0
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2025-04-16T22:04:30
DS_gzbvdicu231p_0
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2025-04-16T20:15:53
DS_gzbvdicu231p_0
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2025-04-16T20:16:51
DS_gzbvdicu231p_0
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2025-04-16T15:42:57
DS_gzbvdicu231p_0
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2025-04-16T17:54:22
DS_gzbvdicu231p_0
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2025-04-16T20:44:11
DS_gzbvdicu231p_0
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2025-04-16T18:10:42
DS_gzbvdicu231p_0
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2025-04-16T16:06:22
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2025-04-16T17:52:40
DS_gzbvdicu231p_0
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2025-04-16T18:54:19
DS_gzbvdicu231p_0
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2025-04-16T15:43:10
DS_gzbvdicu231p_0
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2025-04-16T18:34:37
DS_gzbvdicu231p_0
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2025-04-16T21:52:07
DS_gzbvdicu231p_0
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2025-04-16T20:48:21
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
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PO_4641543893143542871533797
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2025-04-16T21:23:51
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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data/MD/9926/MD_3140906615584827818889926.json
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2025-04-16T21:37:17
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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PO_4641108814908741379091616
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2025-04-16T17:06:11
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
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data/MD/9926/MD_3140906615584827818889926.json
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PO_4644812838314081231570742
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2025-04-16T21:14:40
DS_gzbvdicu231p_0
1
VASP
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2025-04-16T18:26:34
DS_gzbvdicu231p_0
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2025-04-16T21:13:01
DS_gzbvdicu231p_0
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2025-04-16T21:30:02
DS_gzbvdicu231p_0
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2025-04-16T16:05:52
DS_gzbvdicu231p_0
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2025-04-16T19:06:05
DS_gzbvdicu231p_0
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2025-04-16T21:51:00
DS_gzbvdicu231p_0
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2025-04-16T19:02:16
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2025-04-16T21:43:16
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2025-04-16T21:27:46
DS_gzbvdicu231p_0
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2025-04-16T21:22:14
DS_gzbvdicu231p_0
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2025-04-16T20:45:40
DS_gzbvdicu231p_0
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2025-04-16T21:51:00
DS_gzbvdicu231p_0
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2025-04-16T21:52:07
DS_gzbvdicu231p_0
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2025-04-16T21:09:01
DS_gzbvdicu231p_0
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2025-04-16T18:43:13
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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2025-04-16T17:32:29
DS_gzbvdicu231p_0
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VASP
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2025-04-16T16:46:57
DS_gzbvdicu231p_0
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2025-04-16T20:35:09
DS_gzbvdicu231p_0
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2025-04-16T21:28:46
DS_gzbvdicu231p_0
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2025-04-16T16:28:49
DS_gzbvdicu231p_0
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2025-04-16T20:03:41
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2025-04-16T16:29:44
DS_gzbvdicu231p_0
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2025-04-16T15:43:19
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2025-04-16T20:19:02
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2025-04-16T20:22:20
DS_gzbvdicu231p_0
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2025-04-16T21:43:25
DS_gzbvdicu231p_0
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2025-04-16T16:54:17
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2025-04-16T18:30:57
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2025-04-16T17:19:38
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2025-04-16T17:38:31
DS_gzbvdicu231p_0
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2025-04-16T17:29:32
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2025-04-17T17:35:57
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2025-04-16T15:44:21
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2025-04-16T16:06:55
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