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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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DS_5aeg7va6k305_0
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Mo8
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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/3149/MD_3143961682395066258923149.json
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PO_4285626520430503788593174
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| 2025-04-16T21:37:22
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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CO_7749209615828461666248376
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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_4326726758791337746652230
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| 2025-04-16T18:26:37
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1173249447598877925217569
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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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| 2025-04-17T18:37:27
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DS_5aeg7va6k305_0
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Mo2
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PO_4322500434298413295367303
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| 2025-04-16T17:45:01
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DS_5aeg7va6k305_0
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PO_4330805763235227306013284
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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data/MD/9758/MD_6783397796329532213199758.json
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PO_4337417744379850806282834
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| 2025-04-16T16:57:14
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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data/MD/6382/MD_9956398272747366291036382.json
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PO_4343984738886517131005396
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| 2025-04-16T20:48:21
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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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Mo
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PO_4357724150829933851827944
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| 2025-04-16T17:16:57
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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CO_2498873201825811966778715
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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,
42
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| 1
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|
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1,
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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_4359631014975486331940894
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| 2025-04-16T18:03:02
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_6767461020459266971870215
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Mo
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Mo
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A
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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_4347279375118096392102672
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| 2025-04-16T16:45:11
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_7650525403301972472091155
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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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| 1
| 3
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1,
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_4347946720842654874670109
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| 2025-04-16T20:10:30
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1154376766000079769853979
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Mo
|
Mo
|
A
|
[
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[
1
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[
42
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| 3
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[
1,
1,
1
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
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|
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PO_4360595956551270498835797
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| 2025-04-16T18:56:50
|
DS_5aeg7va6k305_0
| 1
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VASP
|
DFT-PBE
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CO_1734345604681034314864230
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true,
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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
] | 6
| 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_4370127733789478098743558
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| 2025-04-16T15:44:21
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.888272
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[
[
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0.026296525840524203,
0.022730565392865356,
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| null | null | null | null | null | 0
| 0
| null |
CO_1328771962987870510364724
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[
true,
true,
true
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Mo
|
Mo
|
A
|
[
"Mo"
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[
1
] |
[
42
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
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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_4369323629344265165785699
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| 2025-04-17T18:26:41
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.777308
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[
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0.05285521911291412,
0.05223962797450428,
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CO_6731193976678416182658097
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6731193976678416182658097741038715894707606546412311644464561961720965210620945702827869840135367608395001577899936607964000008868100611614167748220070596
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[
true,
true,
true
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Mo
|
Mo
|
A
|
[
"Mo"
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[
1
] |
[
42
] | 1
| 1
| 3
|
[
1,
1,
1
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[
"slice_sample"
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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_4368375121073549619275701
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| 2025-04-16T21:37:17
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -21.716587
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[
[
0,
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0
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[
0,
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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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| 2025-04-16T15:40:54
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DS_5aeg7va6k305_0
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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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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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data/MD/7394/MD_1272092976825036059217394.json
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PO_4801261080386657193310306
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| 2025-04-16T15:43:48
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4801597255297112533107974
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| 2025-04-16T17:11:10
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DS_5aeg7va6k305_0
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VASP
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DFT-PBE
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| 2025-04-16T16:01:29
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DS_5aeg7va6k305_0
| 1
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VASP
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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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data/MD/7781/MD_9319549970378023349687781.json
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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PO_4802142741594022597095827
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DS_5aeg7va6k305_0
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DS_5aeg7va6k305_0
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| 2025-04-16T18:52:13
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DS_5aeg7va6k305_0
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PO_4413953418878301752877054
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| 2025-04-16T21:12:44
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DS_5aeg7va6k305_0
| 1
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VASP
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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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PO_4808131503436468641261473
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| 2025-04-16T21:17:28
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DS_5aeg7va6k305_0
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VASP
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DS_5aeg7va6k305_0
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| 2025-04-16T15:44:05
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DS_5aeg7va6k305_0
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| 2025-04-16T20:31:48
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DS_5aeg7va6k305_0
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data/MD/0237/MD_7940789923608474251760237.json
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PO_4823310245583152177528636
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| 2025-04-16T17:45:47
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DS_5aeg7va6k305_0
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DFT-PBE
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DS_5aeg7va6k305_0
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VASP
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data/MD/6382/MD_9956398272747366291036382.json
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| 2025-04-16T21:43:16
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DS_5aeg7va6k305_0
| 1
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VASP
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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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CO_1837591866975451737110099
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Mo2
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Mo
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A
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| 1
| 3
|
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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_4839035459361689086687415
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| 2025-04-16T15:18:29
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1400290347729953472895204
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| 2025-04-16T15:40:19
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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_4864052514156206457145020
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| 2025-04-16T16:44:56
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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_4862593622074247820483316
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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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DFT-PBE
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CO_1223990848268669056843327
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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/7781/MD_9319549970378023349687781.json
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PO_4848317795523276446883754
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| 2025-04-16T21:43:16
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DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1296528093913963246510583
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Mo2
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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_4853780236510579191435136
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| 2025-04-16T18:09:14
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_1444789152266445163772293
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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_4854009174979978345036654
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| 2025-04-16T21:57:13
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
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CO_4461836965475119153125217
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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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1,
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data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0237/MD_7940789923608474251760237.json
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PO_4843756705517856928807863
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| 2025-04-16T16:07:11
|
DS_5aeg7va6k305_0
| 1
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VASP
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DFT-PBE
| -129.307731
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CO_8062134286768506771103631
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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/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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PO_4878061863450110982673380
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DS_5aeg7va6k305_0
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VASP
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DS_5aeg7va6k305_0
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0.0010465526385972578,
-0.00365784982998349,
0.03380359930788688
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8162181362340065663817974
|
8162181362340065663817974972344117275114428625211287506925185156335197352567798538310293515942011844896602556963755293878388538930160920205066844697925001
|
4799637216474573337840035762924836885660243415756175947111151365963981833455343399084928402607934869536077580946160801929726084206687119817946569849682174
|
[
[
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2.02412936874,
2.00721161671
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[
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0.0221063476554,
1.97921414148
],
[
2.04235261917,
2.00378887486,
-0.000746610931893
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Mo
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/0092/MD_3899010675055765347650092.json
| null |
{"configuration_type": "fcc", "hash": "3899010675055765347650092215830810790223395615217613879834159826168331602026010327678082945956168388760152702770266025097212166153628481739615276175080854", "id": "MD_3899010675055765347650092"}
|
{"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_4899856747971227745571704
|
4899856747971227745571704387333360903456097213010352611958494184118835160630767908498523314732248923838464197356949957788953539031022467548693877548073283
| 2025-04-16T17:52:39
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.856538
|
[
[
0,
0,
0
]
] |
[
[
0.10316947713113506,
-0.0016377918176674383,
0.002239880824256439
],
[
-0.0016377918176674383,
0.006008082888637021,
0.030769198813656834
],
[
0.002239880824256439,
0.030769198813656834,
0.09285329641502572
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1156002826227730238304896
|
11560028262277302383048960419488532977680990704951092865122921007414161743103607740040042924812617678707406352953542435973731983718417235467905189082084396
|
4179314957043576948345313018158921883713672867154589840027963672300770578514942825377390439169830387642781553615798091700919159723276783479599391944283576
|
[
[
3.29090827446,
0,
0
],
[
-0.0113018550356,
3.09402043534,
0
],
[
1.64712988115,
1.64743982735,
1.63385248822
]
] |
[
[
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_4911778132324841049530002
|
491177813232484104953000227239532013069251709912630143251084681677016967855886911807270631012268894577531637877002562416601449999888975748712658836280525
| 2025-04-16T21:14:40
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -20.950508
|
[
[
-0.11229417,
-0.08481436,
0.00788538
],
[
0.11229417,
0.08481436,
-0.00788538
]
] |
[
[
0.011744487895835144,
-0.01667500109735612,
-0.002023995087620073
],
[
-0.01667500109735612,
0.042173178414068334,
-0.006904678090026578
],
[
-0.002023995087620073,
-0.006904678090026578,
-0.016594685932139412
]
] | true
| null | null | null | null | null | 0.140946
| 0.140946
| null |
CO_3284672861581215978363390
|
328467286158121597836339026231655766990555225124612122295465241126767105185338017287017716902046313462703013698168196969122640272820333319788112615522
|
11228249961667715542422859302655308780085739419293323148588133467134619665437396318346231447207783551293958411263977068109128738854100013007219906123422146
|
[
[
2.86677554831,
0.0327161708136,
0.0137270110013
],
[
-1.3966236494,
2.41077220735,
0.0392403203661
],
[
0.0346979940754,
-0.00827051935425,
4.65416231399
]
] |
[
[
0,
0,
0
],
[
0.04185841,
1.6139516,
2.35781704
]
] |
[
true,
true,
true
] |
Mo2
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"hcp"
] | null |
data/MD/7298/MD_3357755460560307353637298.json
|
data/MD/7394/MD_1272092976825036059217394.json
| null |
{"configuration_type": "hcp", "hash": "12720929768250360592173946543586095978942962416457770876196459990893692494286751988226866135602707954940251038681639533155273079592914445511854059089618514", "id": "MD_1272092976825036059217394"}
|
{"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_4910509193027384485199928
|
4910509193027384485199928801794396857161612521026055974564111914633536034150182471177833051963753755792484034937823685433245226082602091109021027277179469
| 2025-04-16T20:41:30
|
DS_5aeg7va6k305_0
| 1
|
VASP
|
DFT-PBE
| -10.696499
|
[
[
0,
0,
0
]
] |
[
[
-0.031233646815422404,
0.011224525402812699,
0.029175593847246675
],
[
0.011224525402812699,
-0.25585816690771707,
-0.04777292358175762
],
[
0.029175593847246675,
-0.04777292358175762,
-0.10689039502071625
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5135857794478437011333621
|
5135857794478437011333621267835503322027780975580053420414719182564984199452877828419063162299865787887598852418663126482294753457162574248268383886694818
|
7923990079161867146097793032261080476586857757429073090146734192858993541054783233067813657224335937954241676244855167695747384993025346444657293164839661
|
[
[
3.30820062962,
0,
0
],
[
0.0534005956026,
2.87390223223,
0
],
[
1.73812597373,
1.30966289951,
1.56464191177
]
] |
[
[
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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