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2025-04-16T18:07:55
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2025-04-16T18:43:26
DS_gzbvdicu231p_0
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2025-04-16T18:03:02
DS_gzbvdicu231p_0
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2025-04-16T18:21:55
DS_gzbvdicu231p_0
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2025-04-16T18:29:46
DS_gzbvdicu231p_0
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2025-04-16T15:14:02
DS_gzbvdicu231p_0
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2025-04-17T17:56:16
DS_gzbvdicu231p_0
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PO_1000887814912066602743428
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2025-04-16T21:30:02
DS_gzbvdicu231p_0
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PO_1001620166474489081809591
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2025-04-16T17:29:32
DS_gzbvdicu231p_0
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2025-04-16T17:54:52
DS_gzbvdicu231p_0
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2025-04-16T20:56:28
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2025-04-16T17:59:02
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2025-04-16T16:47:21
DS_gzbvdicu231p_0
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2025-04-16T17:43:54
DS_gzbvdicu231p_0
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PO_4912283341865732301732783
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2025-04-16T21:12:08
DS_gzbvdicu231p_0
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DFT-PBE
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PO_4921048942281549460030444
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2025-04-16T21:51:46
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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2025-04-16T20:58:52
DS_gzbvdicu231p_0
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VASP
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PO_4929323672418990953636411
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2025-04-16T20:48:21
DS_gzbvdicu231p_0
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2025-04-16T16:30:10
DS_gzbvdicu231p_0
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2025-04-16T16:33:13
DS_gzbvdicu231p_0
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2025-04-16T21:52:07
DS_gzbvdicu231p_0
1
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2025-04-16T16:10:10
DS_gzbvdicu231p_0
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2025-04-16T18:09:14
DS_gzbvdicu231p_0
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2025-04-16T15:42:27
DS_gzbvdicu231p_0
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2025-04-16T22:04:30
DS_gzbvdicu231p_0
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2025-04-16T21:13:01
DS_gzbvdicu231p_0
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DFT-PBE
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2025-04-16T21:51:46
DS_gzbvdicu231p_0
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2025-04-16T16:51:12
DS_gzbvdicu231p_0
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2025-04-16T20:28:56
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
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PO_1003431371066782253137919
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2025-04-16T21:56:50
DS_gzbvdicu231p_0
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VASP
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2025-04-16T16:54:00
DS_gzbvdicu231p_0
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2025-04-16T21:57:13
DS_gzbvdicu231p_0
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2025-04-16T16:52:33
DS_gzbvdicu231p_0
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PO_1004581689878860963421521
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2025-04-16T21:57:13
DS_gzbvdicu231p_0
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2025-04-16T16:08:27
DS_gzbvdicu231p_0
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2025-04-16T21:27:46
DS_gzbvdicu231p_0
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2025-04-16T15:18:37
DS_gzbvdicu231p_0
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2025-04-16T20:11:35
DS_gzbvdicu231p_0
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2025-04-16T16:08:59
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2025-04-16T16:24:43
DS_gzbvdicu231p_0
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2025-04-16T21:51:00
DS_gzbvdicu231p_0
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2025-04-16T17:41:42
DS_gzbvdicu231p_0
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2025-04-16T21:52:07
DS_gzbvdicu231p_0
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DFT-PBE
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2025-04-16T21:21:56
DS_gzbvdicu231p_0
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2025-04-16T17:52:48
DS_gzbvdicu231p_0
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VASP
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2025-04-16T17:39:39
DS_gzbvdicu231p_0
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2025-04-16T15:44:40
DS_gzbvdicu231p_0
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2025-04-16T16:32:54
DS_gzbvdicu231p_0
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2025-04-16T15:44:05
DS_gzbvdicu231p_0
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2025-04-16T21:27:46
DS_gzbvdicu231p_0
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2025-04-16T18:47:00
DS_gzbvdicu231p_0
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PO_1007377649721242755588969
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2025-04-16T16:47:26
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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PO_1007368797769434826129765
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2025-04-16T18:54:19
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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2025-04-16T16:08:30
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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2025-04-16T20:47:45
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2025-04-16T21:21:56
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2025-04-16T18:46:05
DS_gzbvdicu231p_0
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2025-04-16T20:08:38
DS_gzbvdicu231p_0
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2025-04-16T16:54:34
DS_gzbvdicu231p_0
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2025-04-16T21:14:40
DS_gzbvdicu231p_0
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DS_gzbvdicu231p_0
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2025-04-16T17:11:15
DS_gzbvdicu231p_0
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2025-04-16T18:29:13
DS_gzbvdicu231p_0
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2025-04-16T16:55:51
DS_gzbvdicu231p_0
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2025-04-16T18:54:22
DS_gzbvdicu231p_0
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DS_gzbvdicu231p_0
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2025-04-16T20:03:00
DS_gzbvdicu231p_0
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2025-04-17T17:45:49
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2025-04-16T15:23:12
DS_gzbvdicu231p_0
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2025-04-16T18:02:06
DS_gzbvdicu231p_0
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2025-04-16T21:38:17
DS_gzbvdicu231p_0
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2025-04-16T19:49:36
DS_gzbvdicu231p_0
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2025-04-16T18:24:08
DS_gzbvdicu231p_0
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2025-04-16T16:49:30
DS_gzbvdicu231p_0
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PO_1010559735068648667375232
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2025-04-16T21:21:56
DS_gzbvdicu231p_0
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DFT-PBE
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PO_1011018264558510055732125
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2025-04-16T18:30:32
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
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PO_1011164795269275336902288
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2025-04-16T15:45:03
DS_gzbvdicu231p_0
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VASP
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2025-04-16T20:58:52
DS_gzbvdicu231p_0
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2025-04-16T21:43:25
DS_gzbvdicu231p_0
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2025-04-16T18:45:26
DS_gzbvdicu231p_0
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2025-04-16T21:44:51
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2025-04-16T21:17:22
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2025-04-16T21:57:13
DS_gzbvdicu231p_0
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/3559/MD_3894327761601644436733559.json
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2025-04-16T18:01:59
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
-87.730431
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Re8
Re
A
[ "Re" ]
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[ 75, 75, 75, 75, 75, 75, 75, 75 ]
8
1
0
[ 0, 0, 0 ]
[ "Re_iter2_sc_elastic_B222_dist03_4_875_3" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/3322/MD_8097482567437995173613322.json
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