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DS_5aeg7va6k305_0
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PO_1001516520492341182415349
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| 2025-04-16T16:29:44
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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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PO_4906768016785216542990369
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| 2025-04-16T21:57:13
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DS_5aeg7va6k305_0
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VASP
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PO_4906751289775553638716216
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| 2025-04-16T15:40:54
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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CO_1623503037230980023720332
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4908130123010557737904320
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| 2025-04-16T18:43:26
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_6984358397824421156040611
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Mo
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A
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0092/MD_3899010675055765347650092.json
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PO_4913316737501725188761530
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| 2025-04-17T17:45:49
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
| -9.782332
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CO_4494650037526331797960052
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Mo
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Mo
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A
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1
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[
42
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| 3
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1,
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/9758/MD_6783397796329532213199758.json
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PO_4914079183023235634950398
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| 2025-04-16T16:07:26
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_4109352291889259802226604
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Mo
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Mo
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A
|
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[
1
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[
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1,
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4919146011797331728590901
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| 2025-04-17T18:37:27
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
| -10.919781
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[
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0
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CO_4252055593935054256635948
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Mo
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Mo
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A
|
[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_4922262255340448366021923
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| 2025-04-16T20:51:24
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
| -10.880512
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CO_8398579955603444733828704
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Mo
|
Mo
|
A
|
[
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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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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
| null |
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|
{"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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PO_4922008795925457720450172
|
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| 2025-04-16T19:01:50
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
| -21.776525
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[
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CO_4078808726988130243931094
|
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[
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true,
true,
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Mo2
|
Mo
|
A
|
[
"Mo"
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[
1
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[
42,
42
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_1002750080106773371559545
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| 2025-04-16T22:03:29
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -21.53653
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[
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0,
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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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VASP
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PO_4933401863228951146179206
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| 2025-04-16T16:25:12
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DS_5aeg7va6k305_0
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PO_4930842567343592140854284
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| 2025-04-16T17:55:53
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DS_5aeg7va6k305_0
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VASP
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CO_5597127326267300256719654
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Mo2
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Mo
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A
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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_1004551596129164206351521
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| 2025-04-16T20:40:51
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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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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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data/MD/2770/MD_9785073725370572482662770.json
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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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data/MD/7298/MD_3357755460560307353637298.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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PO_1003325770615316517367855
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DS_5aeg7va6k305_0
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VASP
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CO_4145827707958746258951267
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Mo2
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Mo
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A
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42,
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| 1
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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_1003578610612406985227234
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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PO_1003615656679609885482158
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DS_5aeg7va6k305_0
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VASP
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CO_4480716160536371336503725
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Mo2
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A
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| 2025-04-16T17:15:37
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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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1
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42,
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1,
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/7781/MD_9319549970378023349687781.json
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| 2025-04-17T18:06:06
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DS_5aeg7va6k305_0
| 1
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VASP
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CO_1496971780621480419771025
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Mo2
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Mo
|
A
|
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[
1
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[
42,
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/7394/MD_1272092976825036059217394.json
| null |
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PO_1007830100016703801163442
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| 2025-04-16T15:18:29
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
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CO_3397039015914404279757316
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Mo
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Mo
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A
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1
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1007929453579900015746085
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| 2025-04-16T20:48:21
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
| -10.870802
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CO_1105650762785999399310595
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Mo
|
Mo
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A
|
[
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[
1
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[
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| 3
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_1008243873282123213703142
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| 2025-04-16T17:29:43
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
| -10.857041
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[
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CO_5769367656017278352536366
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| 2025-04-16T16:56:51
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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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PO_1009041733116205595277831
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| 2025-04-17T17:56:16
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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CO_4026216962367601475092796
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A
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| 2025-04-16T17:56:02
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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CO_6621066958307088837676274
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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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| 1
| 3
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[
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/2770/MD_9785073725370572482662770.json
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PO_4985186506801739832163139
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| 2025-04-16T18:49:22
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1279665708890159482927076
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Mo
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A
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4982341975522130771843516
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| 2025-04-16T17:32:57
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_7880804631216396809866077
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Mo2
|
Mo
|
A
|
[
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[
1
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[
42,
42
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| 1
| 3
|
[
1,
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1
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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PO_4986263158997406953941942
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| 2025-04-17T17:35:57
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
| -9.500409
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[
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CO_1286631346978963905746500
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Mo
|
Mo
|
A
|
[
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[
1
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[
42
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| 3
|
[
1,
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1
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[
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0092/MD_3899010675055765347650092.json
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{"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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PO_4997568645667394531246547
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| 2025-04-16T16:31:50
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
| -573.738502
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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Mo6
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A
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PO_1007193669986215898714224
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DS_5aeg7va6k305_0
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| 2025-04-16T20:58:52
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DS_5aeg7va6k305_0
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PO_4436694418596971306902006
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| 2025-04-17T18:37:27
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DS_5aeg7va6k305_0
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VASP
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Mo
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A
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PO_4436393629428113979307748
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| 2025-04-16T17:57:37
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DS_5aeg7va6k305_0
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VASP
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CO_8168347477853935422528820
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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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| 3
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1,
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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_4441471582285407801113130
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| 2025-04-17T17:56:16
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1426055155369389196321280
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Mo
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Mo
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A
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_1011758128993091763321021
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| 2025-04-16T15:43:10
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1134746823503128464093708
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Mo2
|
Mo
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A
|
[
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[
1
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[
42,
42
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| 1
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1,
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1
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[
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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_1011723110718454900280845
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| 2025-04-17T17:56:16
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_9827278273643096430142664
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PO_1011891365960663260247434
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| 2025-04-16T16:07:11
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DS_5aeg7va6k305_0
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VASP
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A
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PO_4454374510981394439821633
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| 2025-04-16T17:45:46
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DS_5aeg7va6k305_0
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VASP
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Mo8
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data/MD/3149/MD_3143961682395066258923149.json
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PO_4459842023330764690645243
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| 2025-04-16T18:12:40
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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/3374/MD_1881063074761894651153374.json
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PO_1010192238485128320392055
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| 2025-04-16T21:23:51
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DS_5aeg7va6k305_0
| 1
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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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[
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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/2770/MD_9785073725370572482662770.json
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PO_4449926109768521590978092
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| 2025-04-16T17:32:32
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_3513755893711888580935145
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Mo
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Mo
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A
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4460850329529694449302156
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| 2025-04-16T18:14:38
|
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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| 2025-04-16T16:57:08
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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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| 2025-04-16T18:49:16
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DS_5aeg7va6k305_0
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Mo12
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A
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data/MD/3374/MD_1881063074761894651153374.json
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PO_4452538714338752840248678
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| 2025-04-16T16:09:32
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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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| 2025-04-16T16:51:12
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DS_5aeg7va6k305_0
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VASP
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DS_5aeg7va6k305_0
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| 2025-04-16T20:58:52
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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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| 2025-04-16T18:44:19
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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CO_5042123266983179167330491
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Mo
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Mo
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A
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[
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data/MD/7298/MD_3357755460560307353637298.json
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data/MD/0237/MD_7940789923608474251760237.json
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{"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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PO_4528704380214814948213645
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| 2025-04-16T16:26:45
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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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PO_1052414151397568464389153
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10524141513975684643891538375691958233109958105178965024990103109803289549674576195933831062303196556855246898663415448403963408064417841758752734036229635
| 2025-04-16T21:23:51
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.754658
|
[
[
0,
0,
0
]
] |
[
[
-0.24446538578554747,
0.06746426973574837,
-0.014019034611027228
],
[
0.06746426973574837,
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0.004142144083144608
],
[
-0.014019034611027228,
0.004142144083144608,
-0.10594276754929745
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7682904236797979957098305
|
7682904236797979957098305711219246630965649887171682315411884589034520580625804976375589606661710649167499693463391124095282970005954790156316775169351661
|
3863484780790316040191250088455158166986823986636662853028478658228003734110699114145416862306747884565404447327526348031304290302497729056666271889576555
|
[
[
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0,
0
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[
0.284203018507,
3.16250378021,
0
],
[
1.58125188016,
1.58125188016,
1.58125188016
]
] |
[
[
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"}
|
PO_1052152378167807611116396
|
10521523781678076111163960370649259938593489954113455885236118580977347764720488379552180718817733419040090743850841612484830493489214256176919733083345413
| 2025-04-16T16:28:43
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.90859
|
[
[
0,
0,
0
]
] |
[
[
-0.01702675230424228,
-0.015556646992857444,
0.015932552315796336
],
[
-0.015556646992857444,
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-0.0027449896989552346
],
[
0.015932552315796336,
-0.0027449896989552346,
0.06541544757888003
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1195163704474524493315100
|
11951637044745244933151007799046261069980542814522097631091195550076444347186171248418045915672039400382655943262336518561263077429520728772061918011847970
|
2292147774344036564804728615350532005576921966048318027049390807482014294108093208996089471086316560186642333906625711516459008695160928560604074491298326
|
[
[
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0
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[
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3.13465653927,
0
],
[
1.55720637485,
1.55855001864,
1.63444334585
]
] |
[
[
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"}
|
PO_1052160187269030398852705
|
1052160187269030398852705778681441587277821825217557340837883401801524759461155532639041107478349666925207557089624728292162542882601397350613127575268930
| 2025-04-16T16:57:01
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -21.262755
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3039008101158777,
0.03802804705721952,
-0.09803595704177115
],
[
0.03802804705721952,
-0.16539051758077317,
0.04038815076306934
],
[
-0.09803595704177115,
0.04038815076306934,
-0.24587104631039117
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1191563904191632518710138
|
1191563904191632518710138329199466237575839296148351112891856127242403378503495474148570257663179571818243557438696422846067475534976694857783681761333264
|
12377752973936446009449694711833681492878729129080736169412893807714376373065628839899536283939140186863595852016117035955833557916975815088341160634110907
|
[
[
2.95311644054,
0.129634588567,
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[
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3.17274163177,
-0.0785165859624
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[
-0.0825596922866,
0.184365316129,
3.03141205281
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] |
[
[
0,
0,
0
],
[
1.41809201,
1.74337077,
1.34325038
]
] |
[
true,
true,
true
] |
Mo2
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"bcc_distorted"
] | null |
data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
{"configuration_type": "bcc_distorted", "hash": "9319549970378023349687781987856218912743726002575544524059222943706411868747729309398918570357811850777050636974140271241076158066208886341758031349401701", "id": "MD_9319549970378023349687781"}
|
{"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"}
|
PO_1053206759973136676101511
|
10532067599731366761015110886439432858749010317024003703884895017878847378998653842002363912854583918141467932372282496089394492864008052373544473233081469
| 2025-04-16T15:42:34
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -130.94119
|
[
[
-0.37146417,
-0.28602165,
0.10175565
],
[
-0.29413976,
-0.10211865,
0.11323735
],
[
0.21663351,
-0.16191807,
0.21874368
],
[
0.38681228,
0.92149928,
-0.24793406
],
[
0.44394568,
0.51891333,
-0.00125283
],
[
0.46578245,
-0.43627324,
-0.02976972
],
[
0.03531563,
0.22781573,
-0.31582624
],
[
-0.56209206,
-0.47207449,
-0.05445484
],
[
-1.69467797,
0.85809835,
0.07893599
],
[
0.93867309,
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-0.50467722
],
[
0.48825741,
-0.3303079,
0.46057874
],
[
-0.05304608,
-0.24554758,
0.18066349
]
] |
[] | null | null | null | null | null | null | 1.901183
| 0.730833
| null |
CO_2876826604032935818042805
|
2876826604032935818042805921169849715613443469365920849597392858381787175587189886424202966693912614700359080396895230366882283939762187133819041613919651
|
12826293806023328602081301203813265540172614124181169502243943367494416060663514077752033155379591062936069637050990996047845254617996707768883399259272423
|
[
[
13.4215788349,
2.23692980747,
1.5817482342
],
[
0,
4.47385961495,
0
],
[
0,
0,
3.16349646837
]
] |
[
[
0.00277897,
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-0.02624876
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[
2.25114815,
2.24218317,
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],
[
2.21623492,
0.00320547,
1.53391699
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[
-0.03966142,
2.16012861,
1.5858841
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[
4.44227519,
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[
6.69299644,
2.26183688,
0.0173202
],
[
6.72080933,
0.00332387,
1.63343359
],
[
4.50425616,
2.26956379,
1.58433502
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[
9.0481046,
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[
11.12175614,
2.25517225,
0.04329861
],
[
11.16243399,
0.0331232,
1.53082368
],
[
8.94000246,
2.24179137,
1.56843257
]
] |
[
true,
true,
true
] |
Mo12
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
"gamma_surface"
] | null |
data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/6278/MD_8187928883878227384086278.json
| null |
{"configuration_type": "gamma_surface", "hash": "8187928883878227384086278777450288552706158389816238082316693212825118286657735294364658921015607926374513056424810761180830681265991336914376806163956337", "id": "MD_8187928883878227384086278"}
|
{"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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