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PO_4931291106734872791671118
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| 2025-04-16T20:35:09
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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PO_1001626111925624966985705
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DS_48yn17885mdi_0
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VASP
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DFT-PBE
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Mg20
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data/MD/4679/MD_1186459822279221356184679.json
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{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "# NSW": "50", "ISIF": "3", "EDIFFG": "-0.001", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "AMIX": "0.1 ; BMIX0.01", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "# MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11864598222792213561846791195709018948635350172869070277714503816555841665056753490006958713128888735589851720763143297520200389584210479297497420305879075", "id": "MD_1186459822279221356184679"}
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PO_4966041183396478208415266
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| 2025-04-16T20:58:52
|
DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.350718
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Mg20
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A
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[
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
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PO_4966661057534951255302221
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| 2025-04-17T18:06:06
|
DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.22486
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[
true,
true,
true
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Mg40
|
Mg
|
A
|
[
"Mg"
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[
1
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 40
| 1
| 0
|
[
0,
0,
0
] |
[
"3_decohesion_and_relaxed_surface__decohesion_pyr2__y_dir__0.20"
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
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PO_4965895669589920992318685
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| 2025-04-16T18:29:13
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -3.004607
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[
[
0,
0,
0
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[
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0,
0
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[] | null | null | null | null | null | null | 0
| 0
| null |
CO_1012714571899371919842124
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12
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| 1
| 0
|
[
0,
0,
0
] |
[
"1_bulk__y_E_V__y_dir__1.013"
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data/MD/9715/MD_3882799263872489775349715.json
| null | null | null |
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|
PO_4972458731603838308735211
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| 2025-04-16T18:25:21
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -3.012373
|
[
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0,
0.000581,
0
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[
0,
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0
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[] | null | null | null | null | null | null | 0.000581
| 0.000581
| null |
CO_9553067901612003657510264
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12
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| 1
| 0
|
[
0,
0,
0
] |
[
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data/MD/4108/MD_1116042165591967460594108.json
| null | null | null |
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|
PO_1006957194841260581287475
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| 2025-04-16T16:31:02
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -30.082023
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[
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[] | null | null | null | null | null | null | 0.241684
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CO_9284279107005439961285734
|
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[
-12.918,
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26.05769
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] |
[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
"Mg"
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[
1
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
0,
0,
0
] |
[
"3_decohesion_and_relaxed_surface__decohesion_prism__y_dir__0.20"
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data/MD/8671/MD_1321634768909934476948671.json
| null | null | null |
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|
PO_4984444993635973983348157
|
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| 2025-04-17T18:16:17
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -29.537939
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[
-0.000062,
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]
] |
[] | null | null | null | null | null | null | 0.154224
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CO_4797490836397531713505491
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[
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] |
[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
0,
0,
0
] |
[
"2_GSFE_and_stable_SF__GSFE_pyr1__y_dir__15"
] | null |
data/MD/8517/MD_5369515231148945655558517.json
| null | null | null |
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|
PO_1009879274903269654303010
|
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| 2025-04-17T18:48:22
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -28.829184
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[
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Mg20
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Mg
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A
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PO_1012409393351733930047000
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| 2025-04-16T17:26:14
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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Mg20
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Mg
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A
|
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PO_4448618966021992505375984
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| 2025-04-16T20:09:21
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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true
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Mg20
|
Mg
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A
|
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1
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12,
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12
] | 20
| 1
| 0
|
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0
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[
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data/MD/8671/MD_1321634768909934476948671.json
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PO_4458009833280833124204955
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| 2025-04-16T21:12:08
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -3.012405
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[
[
0,
0,
0
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[
0,
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0
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[] | null | null | null | null | null | null | 0
| 0
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CO_3848689354230128229337668
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[
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12
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| 1
| 0
|
[
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0,
0
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[
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data/MD/4108/MD_1116042165591967460594108.json
| null | null | null |
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PO_4483084534158953176830847
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| 2025-04-16T17:17:08
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -57.131897
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Mg40
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A
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
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PO_4484061424431293060788304
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| 2025-04-16T17:19:33
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DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -0.000996
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[
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[] | null | null | null | null | null | null | 0.024936
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CO_1148853503062029766822344
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Mg2
|
Mg
|
A
|
[
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[
1
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[
12,
12
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/9007/MD_4763386880079841531839007.json
| null | null | null |
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|
PO_4500567514175294234652438
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| 2025-04-16T21:13:01
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -59.958855
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[] | null | null | null | null | null | null | 0.364956
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CO_1007440015593983030000922
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[
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true,
true
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Mg40
|
Mg
|
A
|
[
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12
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| 1
| 0
|
[
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0,
0
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[
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
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PO_4544289140581881512127518
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| 2025-04-16T19:56:50
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -30.11432
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[] | null | null | null | null | null | null | 0.136619
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CO_1146269099822965537510690
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true,
true
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Mg20
|
Mg
|
A
|
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PO_4615817572787001432558699
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DS_48yn17885mdi_0
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VASP
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DFT-PBE
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Mg20
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PO_1057693607253669029937871
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| 2025-04-16T15:41:55
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DS_48yn17885mdi_0
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VASP
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DFT-PBE
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Mg20
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A
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data/MD/4679/MD_1186459822279221356184679.json
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PO_4636300301743117121022006
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| 2025-04-16T21:23:51
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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Mg20
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Mg
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A
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data/MD/8517/MD_5369515231148945655558517.json
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PO_4646568919223899744564139
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| 2025-04-16T17:54:28
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DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -57.168486
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Mg40
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Mg
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A
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PO_4629491156145488632509619
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| 2025-04-16T22:03:29
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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CO_1243468455740351667255813
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[
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Mg20
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Mg
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A
|
[
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1
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[
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data/MD/4679/MD_1186459822279221356184679.json
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PO_4630107288579889114268574
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| 2025-04-16T21:21:56
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DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
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[] | null | null | null | null | null | null | 0.492029
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CO_9676120269671292097443272
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[
true,
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true
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Mg40
|
Mg
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A
|
[
"Mg"
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[
1
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12,
12,
12,
12,
12
] | 40
| 1
| 0
|
[
0,
0,
0
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[
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data/MD/8517/MD_5369515231148945655558517.json
| null | null | null |
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PO_1060056703069773043052747
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| 2025-04-16T20:58:52
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -0.033469
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[
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[] | null | null | null | null | null | null | 0.054591
| 0.054591
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CO_6161515452700315195517814
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[
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[
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[
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/9007/MD_4763386880079841531839007.json
| null | null | null |
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PO_4663532089775277704846373
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| 2025-04-16T19:00:21
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| 0.021028
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[
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0
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[] | null | null | null | null | null | null | 0
| 0
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CO_1126249611862185821720752
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Mg2
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Mg
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A
|
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[
1
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[
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data/MD/6922/MD_9918845523937766322276922.json
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PO_4667539590180666073395623
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| 2025-04-16T17:13:54
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -29.524211
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[] | null | null | null | null | null | null | 0.160294
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CO_1238459043198552023186524
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[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
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[
1
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12,
12,
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| 1
| 0
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[
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0,
0
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[
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data/MD/8517/MD_5369515231148945655558517.json
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PO_4661235409600656984191049
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| 2025-04-16T20:33:21
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -28.621285
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[] | null | null | null | null | null | null | 0.072894
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CO_5993806915490893675303602
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[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
"Mg"
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[
1
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
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0,
0
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[
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
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|
PO_4661551029895826630951099
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| 2025-04-16T17:25:18
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -270.582147
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Mg216
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Mg
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A
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[
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data/MD/8328/MD_1102655604151742792578328.json
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PO_1020321795211211986020366
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| 2025-04-16T21:51:46
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DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -2.995483
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[
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[] | null | null | null | null | null | null | 0
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CO_5335220270419908961355579
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Mg2
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Mg
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A
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1
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data/MD/9715/MD_3882799263872489775349715.json
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PO_4687943283758039316136285
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| 2025-04-16T21:14:40
|
DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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[
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Mg20
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Mg
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A
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[
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| 1
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|
[
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0,
0
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[
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data/MD/4679/MD_1186459822279221356184679.json
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PO_4702889002604186406926382
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| 2025-04-16T21:22:14
|
DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.153725
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CO_1781508671607531737300280
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Mg20
|
Mg
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A
|
[
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1
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12,
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12
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| 1
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0
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[
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data/MD/8671/MD_1321634768909934476948671.json
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PO_1063704592100440262082799
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| 2025-04-16T18:55:31
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DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -29.530131
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[] | null | null | null | null | null | null | 0.05886
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CO_3753155397475333415445022
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[
true,
true,
true
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Mg20
|
Mg
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A
|
[
"Mg"
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[
1
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
0,
0,
0
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[
"3_decohesion_and_relaxed_surface__decohesion_basal__y_dir__3.40"
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "# NSW": "50", "ISIF": "3", "EDIFFG": "-0.001", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "AMIX": "0.1 ; BMIX0.01", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "# MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11864598222792213561846791195709018948635350172869070277714503816555841665056753490006958713128888735589851720763143297520200389584210479297497420305879075", "id": "MD_1186459822279221356184679"}
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PO_4724135204051551912538208
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| 2025-04-16T17:02:50
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| 21.735413
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[
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[
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19.033854
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[] | null | null | null | null | null | null | 32.967602
| 32.967602
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CO_9590111152806695510465827
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[
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true
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Mg2
|
Mg
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A
|
[
"Mg"
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[
1
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[
12,
12
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/9007/MD_4763386880079841531839007.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-8", "LREAL": "F", "VOSKOWN": "1", "NSW": "0", "ISIF": "3", "EDIFFG": "-0.0001", "IBRION": "2", "POTIM": "0.1", "# ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "# MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "4763386880079841531839007500270071359426655867152979083129060213604974576313679013535197045313589267158120451643895916591629540627489203707877538771325761", "id": "MD_4763386880079841531839007"}
|
PO_1022642935003711537037777
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| 2025-04-16T20:29:09
|
DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
| -30.092362
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[
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[] | null | null | null | null | null | null | 0.067401
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CO_1267266146773284958264335
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0,
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[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
"Mg"
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[
1
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/8517/MD_5369515231148945655558517.json
| null | null | null |
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|
PO_1065999146373372538953834
|
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| 2025-04-16T21:22:14
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| 0.02082
|
[
[
0,
0,
0
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[
0,
0,
0
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[] | null | null | null | null | null | null | 0
| 0
| null |
CO_9854230508507805241680914
|
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/6922/MD_9918845523937766322276922.json
| null | null | null |
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PO_1023052367129070539982364
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| 2025-04-16T16:46:17
|
DS_48yn17885mdi_0
| 1
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VASP
|
DFT-PBE
| -29.9763
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[] | null | null | null | null | null | null | 0.375926
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CO_7954149293380110371957691
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[
-12.918,
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26.05769
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[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
"Mg"
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[
1
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[
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12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
0,
0,
0
] |
[
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data/MD/8671/MD_1321634768909934476948671.json
| null | null | null |
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|
PO_1022748502212677000199654
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| 2025-04-16T16:54:34
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -57.129223
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[] | null | null | null | null | null | null | 0.151042
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CO_7472158120446518552802050
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[
true,
true,
true
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Mg40
|
Mg
|
A
|
[
"Mg"
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[
1
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 40
| 1
| 0
|
[
0,
0,
0
] |
[
"3_decohesion_and_relaxed_surface__decohesion_pyr2__y_dir__6.00"
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data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "# NSW": "50", "ISIF": "3", "EDIFFG": "-0.001", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "AMIX": "0.1 ; BMIX0.01", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "# MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11864598222792213561846791195709018948635350172869070277714503816555841665056753490006958713128888735589851720763143297520200389584210479297497420305879075", "id": "MD_1186459822279221356184679"}
|
PO_4746669234665576397598411
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| 2025-04-16T16:46:17
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -3.012416
|
[
[
0,
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0.000001
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[
0,
0.000004,
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[] | null | null | null | null | null | null | 0.000004
| 0.000004
| null |
CO_2786987431685557475842776
|
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[
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0
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[
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[
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[
[
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[
0,
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"1_bulk__y_Cij_C44__y_dir__0.999"
] | null |
data/MD/4108/MD_1116042165591967460594108.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-8", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "ISIF": "2", "EDIFFG": "-1E-3", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11160421655919674605941080352687405855441126131096472945722639708034948306774226934376667608979343287051861697489226527602835728350162587948542968831460576", "id": "MD_1116042165591967460594108"}
|
PO_4753256687078792303533334
|
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| 2025-04-16T21:52:07
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| 0.018305
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[] | null | null | null | null | null | null | 0
| 0
| null |
CO_1204259080282516015895267
|
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|
[
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0
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[
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[
0,
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[
[
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0
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[
0,
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12
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| 1
| 0
|
[
0,
0,
0
] |
[
"1_bulk__y_cohesive_E_ISMEAR_Keep__y_dir__2.80"
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data/MD/6922/MD_9918845523937766322276922.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-8", "LREAL": "F", "VOSKOWN": "1", "NSW": "0", "ISIF": "4", "EDIFFG": "-0.0001", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "9918845523937766322276922007046135518258654769830456681444952799784074750201082867861202241158347468058271749841071381470518824136740485085345823660921474", "id": "MD_9918845523937766322276922"}
|
PO_4771338635762904886464105
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| 2025-04-16T21:51:00
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -29.643872
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[
0,
0,
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[
0,
0,
0.195412
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] |
[] | null | null | null | null | null | null | 0.195417
| 0.023868
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CO_2669423742170349215867781
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[
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0
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[
0,
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[
0,
0,
46.71223
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[
0,
1.84153,
49.30735
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] |
[
true,
true,
true
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Mg20
|
Mg
|
A
|
[
"Mg"
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[
1
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 20
| 1
| 0
|
[
0,
0,
0
] |
[
"3_decohesion_and_relaxed_surface__decohesion_basal__y_dir__1.80"
] | null |
data/MD/4679/MD_1186459822279221356184679.json
| null | null | null |
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PO_1069030805191055554270692
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| 2025-04-16T15:44:05
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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[
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0
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Mg2
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Mg
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A
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[
1
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data/MD/6922/MD_9918845523937766322276922.json
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PO_1025601946217597525314542
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| 2025-04-16T21:27:46
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
| 15.897325
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[
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[] | null | null | null | null | null | null | 25.752679
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CO_3959595534892197753978455
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Mg2
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Mg
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A
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[
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[
1
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data/MD/9007/MD_4763386880079841531839007.json
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PO_1026123946813410879081800
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| 2025-04-16T21:56:50
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DS_48yn17885mdi_0
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VASP
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DFT-PBE
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Mg20
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0
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[
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data/MD/8671/MD_1321634768909934476948671.json
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PO_1072850761281288687008746
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| 2025-04-16T18:59:11
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DS_48yn17885mdi_0
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VASP
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DFT-PBE
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Mg20
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Mg
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A
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data/MD/4679/MD_1186459822279221356184679.json
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PO_5051064218595667291926077
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| 2025-04-16T20:48:59
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DS_48yn17885mdi_0
| 1
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VASP
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DFT-PBE
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CO_4534049462170007735203168
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Mg216
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Mg
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A
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[
0,
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[
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data/MD/8328/MD_1102655604151742792578328.json
| null | null | null |
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PO_5103214041116163723562098
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| 2025-04-16T15:43:17
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -3.012356
|
[
[
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0.000095,
0
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[
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]
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[] | null | null | null | null | null | null | 0.000095
| 0.000095
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CO_1042346447318789008806957
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Mg2
|
Mg
|
A
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[
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[
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data/MD/4108/MD_1116042165591967460594108.json
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|
PO_5116096903493694047129559
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| 2025-04-16T16:52:26
|
DS_48yn17885mdi_0
| 1
|
VASP
|
DFT-PBE
| -0.013616
|
[
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0
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[
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]
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[] | null | null | null | null | null | null | 0
| 0
| null |
CO_6966080301750742106644664
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|
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12
] | 2
| 1
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/6922/MD_9918845523937766322276922.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-8", "LREAL": "F", "VOSKOWN": "1", "NSW": "0", "ISIF": "4", "EDIFFG": "-0.0001", "IBRION": "2", "POTIM": "0.1", "ISYM": "0", "# RWIGS": "-1.00", "EMIN": "-10.00", "EMAX": "10.00", "NEDOS": "201", "ISMEAR": "2", "SIGMA": "0.2", "# ALGO": "F", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4", "MAGMOM": "\\"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "9918845523937766322276922007046135518258654769830456681444952799784074750201082867861202241158347468058271749841071381470518824136740485085345823660921474", "id": "MD_9918845523937766322276922"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Yin, B., Stricker, M., and Curtin, W. A. pure magnesium DFT PRM2020. ColabFit, 2024. https://doi.org/10.60732/28f038f2
Cite this dataset
Yin, B., Stricker, M., and Curtin, W. A. pure magnesium DFT PRM2020. ColabFit, 2024. https://doi.org/10.60732/28f038f2This 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_48yn17885mdi_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
pure magnesium DFT PRM2020
Description
This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energies, stable stacking fault, decohesion, relaxed surfaces, dimer, corner and rod, and vacancy configurations of Mg.
Dataset authors
Binglun Yin, Markus Stricker, W. A. Curtin
Publication
https://doi.org/10.1103/PhysRevMaterials.4.103602
Original data link
https://doi.org/10.24435/materialscloud:8f-1s
License
CC-BY-4.0
Number of unique molecular configurations
405
Number of atoms
10730
Elements included
Mg
Properties included
energy, atomic forces
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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