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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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data/MD/0092/MD_3899010675055765347650092.json
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| 2025-04-16T21:12:08
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DS_5aeg7va6k305_0
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VASP
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| 2025-04-16T15:44:54
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DS_5aeg7va6k305_0
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VASP
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Mo2
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A
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PO_4719190533029955049056496
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| 2025-04-16T21:14:40
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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A
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4719996096664218460860815
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| 2025-04-16T16:06:23
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DS_5aeg7va6k305_0
| 1
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VASP
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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| 2025-04-16T18:39:28
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DS_5aeg7va6k305_0
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| 2025-04-17T17:56:16
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DS_5aeg7va6k305_0
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Mo2
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1065838298757926390368320
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| 2025-04-16T20:53:47
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DS_5aeg7va6k305_0
| 1
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VASP
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PO_1066062541286107610961913
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| 2025-04-16T21:28:46
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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data/MD/7781/MD_9319549970378023349687781.json
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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data/MD/0237/MD_7940789923608474251760237.json
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| 2025-04-16T15:45:17
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DS_5aeg7va6k305_0
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VASP
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CO_9252587823448102432948644
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Mo2
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Mo
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A
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42,
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data/MD/2770/MD_9785073725370572482662770.json
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PO_1067024158647466005970947
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| 2025-04-16T16:31:02
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DS_5aeg7va6k305_0
| 1
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VASP
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CO_8203454140660319541038757
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Mo2
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Mo
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A
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1
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42,
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_4758700275352982125052862
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| 2025-04-16T15:23:10
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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Mo
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Mo
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A
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data/MD/0237/MD_7940789923608474251760237.json
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DS_5aeg7va6k305_0
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| 2025-04-16T21:28:46
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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| 2025-04-16T20:08:41
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DS_5aeg7va6k305_0
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| 2025-04-16T16:33:13
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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DS_5aeg7va6k305_0
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VASP
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data/MD/0237/MD_7940789923608474251760237.json
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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| 2025-04-17T18:26:41
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DS_5aeg7va6k305_0
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PO_1069054250073952781728575
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| 2025-04-16T16:50:16
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DS_5aeg7va6k305_0
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VASP
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Mo12
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A
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PO_1069016755487642098444648
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| 2025-04-16T21:56:50
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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Mo6
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Mo
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A
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data/MD/7700/MD_1175318663105323897157700.json
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PO_1069345859458335195515721
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| 2025-04-16T16:24:36
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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DS_5aeg7va6k305_0
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| 2025-04-16T16:03:20
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DS_5aeg7va6k305_0
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VASP
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PO_4516014776341555738257500
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| 2025-04-16T21:22:14
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DS_5aeg7va6k305_0
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VASP
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Mo2
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1068230382223139920646589
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| 2025-04-16T16:57:01
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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DS_5aeg7va6k305_0
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| 2025-04-16T16:32:50
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DS_5aeg7va6k305_0
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VASP
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DS_5aeg7va6k305_0
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VASP
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 1.305164
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CO_3186324006657950573037252
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Mo12
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Mo
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A
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data/MD/6278/MD_8187928883878227384086278.json
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PO_4519704685558467444928099
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| 2025-04-16T18:15:45
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
| -21.636457
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CO_3775252766581467794638524
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Mo2
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Mo
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A
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[
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[
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1,
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1
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data/MD/7781/MD_9319549970378023349687781.json
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PO_4519807894515245479043894
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| 2025-04-16T20:56:38
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -62.81182
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CO_9954906076010861173396375
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true
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Mo6
|
Mo
|
A
|
[
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[
1
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[
42,
42,
42,
42,
42,
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| 1
| 3
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[
1,
1,
1
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[
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/7700/MD_1175318663105323897157700.json
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PO_4514335777315818137008458
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| 2025-04-16T15:40:09
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -84.023048
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CO_7287448508483720635390308
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true
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Mo8
|
Mo
|
A
|
[
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[
1
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[
42,
42,
42,
42,
42,
42,
42,
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| 1
| 3
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[
1,
1,
1
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/3149/MD_3143961682395066258923149.json
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PO_4522102479122537179178725
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| 2025-04-17T18:26:41
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -63.323288
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[
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CO_1631176909197720010087125
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true
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Mo6
|
Mo
|
A
|
[
"Mo"
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[
1
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[
42,
42,
42,
42,
42,
42
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/7700/MD_1175318663105323897157700.json
| null |
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PO_1071071681560152026481580
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| 2025-04-16T21:28:46
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.777187
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[
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0
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CO_1103370515475136965798288
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[
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true,
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true
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Mo
|
Mo
|
A
|
[
"Mo"
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[
1
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[
42
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| 1
| 3
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[
1,
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1
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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VASP
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Mo8
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PO_1071172696246326492453607
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DS_5aeg7va6k305_0
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VASP
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PO_5026977338218834452676128
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| 2025-04-16T21:14:40
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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Mo2
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Mo
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A
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data/MD/7781/MD_9319549970378023349687781.json
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PO_5025135811156398779521579
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| 2025-04-16T19:00:55
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DS_5aeg7va6k305_0
| 1
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VASP
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Mo12
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Mo
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A
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data/MD/6278/MD_8187928883878227384086278.json
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PO_5025893627860300535519470
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| 2025-04-16T21:38:17
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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PO_1073943011172011698972429
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10739430111720116989724294503343878478204204012994486812614456415708528232921604847212560824977954151153433959294024204136609445225145311474367152452419352
| 2025-04-16T21:43:16
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -1,124.322311
|
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[] | null | null | null | null | null | null | 19.001186
| 5.779046
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CO_1151237834918194950798569
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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],
[
0.021242054326720924,
0.08204400370295616,
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],
[
-0.010984476724671767,
-0.02085834531984683,
0.00903983048560268
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3906581557054353715908509
|
3906581557054353715908509542051678371486286663490815917684675540721415439147127016703635177719600583546188771673343020508324612643677054874891831824728873
|
2513346719784507350906072772219317102813390195539090785387583553418571158504556596469514609056947834389547367082677799427567432320405499356983033373257664
|
[
[
3.35872200985,
0,
0
],
[
0.159608125132,
3.23545685936,
0
],
[
1.69685214885,
1.52469822752,
1.54296531581
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Mo
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample"
] | null |
data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
{"configuration_type": "slice_sample", "hash": "7940789923608474251760237604814968442006272925312225567157973028882216171000867096195651611048843836436221007456493621963660978614627133828894574272445958", "id": "MD_7940789923608474251760237"}
|
{"input": {"EDIFF": "1.00e-06", "ENCUT": "500.000000", "GGA": "PE", "ISMEAR": 1, "KSPACING": "bulk: 0.150000; surface: 1 k-point along surface normal", "LASPH": ".TRUE.", "NELMIN": 4, "PREC": "Accurate", "SIGMA": "0.100000", "file-type": "INCAR"}, "hash": "335775546056030735363729804654857181464749744430560876069249513303380596053476136207091001252498354048083157543898571828547258427116494373637446870652102", "id": "MD_3357755460560307353637298"}
|
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