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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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Mo53
|
Mo
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A
|
[
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[
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| 1
| 3
|
[
1,
1,
1
] |
[
"vacancy"
] | null |
data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/3010/MD_5234734523757151295413010.json
| null |
{"configuration_type": "vacancy", "hash": "5234734523757151295413010482029462867436446709857479252024309489022509131683183788308134568555094809355023219042248906648830060562397704652111951575489421", "id": "MD_5234734523757151295413010"}
|
{"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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. Mo PRM2019. ColabFit, 2023. https://doi.org/10.60732/31dbb6ee
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. Mo PRM2019. ColabFit, 2023. https://doi.org/10.60732/31dbb6eeThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5aeg7va6k305_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Mo PRM2019
Description
This dataset was designed to enable machine learning of Mo elastic, thermal, and defect properties, as well as surface energetics, melting, and the structure of the liquid phase. The dataset was constructed by starting with the dataset from J. Byggmästar et al., Phys. Rev. B 100, 144105 (2019), then rescaling all of the configurations to the correct lattice spacing and adding in gamma surface configurations.
Dataset authors
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevMaterials.4.093802
Original data link
https://gitlab.com/acclab/gap-data/-/tree/master/Mo
License
CC-BY-4.0
Number of unique molecular configurations
3785
Number of atoms
45667
Elements included
Mo
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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