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DS_styimm9cal6v_0
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VASP
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DFT-PBE
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PO_1005979802905323117432445
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| 2025-04-16T20:41:30
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DS_styimm9cal6v_0
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VASP
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DFT-PBE
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Cu12
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A
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_1005995142751958503421694
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| 2025-04-16T21:56:50
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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Al12
|
Al
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A
|
[
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[
1
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| 1
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[
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_1006362591649818992750624
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| 2025-04-16T17:11:55
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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[] | null | null | null | null | null | null | 0.05504
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[
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
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13,
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13
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| 1
| 0
|
[
0,
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[
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_4986393679117644971338700
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| 2025-04-16T21:23:51
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T00_gamma_line__y_dir__06"
] | null |
data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "5769549314217993716740260025582379881206883126860770416989225164777277377861737981436895958415790574699936788085373044957831907565857817366260769932070910", "id": "MD_5769549314217993716740260"}
|
PO_1012190579159618564401977
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| 2025-04-16T21:09:01
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.624374
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[
0.013875,
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0.000128
]
] |
[] | null | null | null | null | null | null | 0.016022
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CO_9639968278746223367467561
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T05_gamma_line__y_dir__05"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_4459041890523772450826933
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| 2025-04-16T16:46:57
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.931276
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[
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[
0.084515,
-0.048795,
-0.000124
]
] |
[] | null | null | null | null | null | null | 0.09759
| 0.020023
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CO_8753684651019005140724436
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[
1.4282,
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26.39863
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T00_gamma_line__y_dir__02"
] | null |
data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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|
PO_1050737812875537457252966
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| 2025-04-16T17:56:50
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.475523
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[
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[
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0.000079,
-0.000547
],
[
0.00018,
-0.000104,
-0.00054
]
] |
[] | null | null | null | null | null | null | 0.000579
| 0.000276
| null |
CO_1467965645486249191082368
|
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0,
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T10_gamma_line__y_dir__10"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_1013374971340705515604583
|
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| 2025-04-17T18:37:27
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.055034
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[
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[
0.000013,
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-0.000091
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[
0.000005,
-0.000003,
0.000085
]
] |
[] | null | null | null | null | null | null | 0.000092
| 0.000045
| null |
CO_7766514404563642784447172
|
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[
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0
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[
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31.175538532
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[
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0,
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[
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26.48594
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[
0,
1.84176,
29.08915
]
] |
[
true,
true,
true
] |
Mg12
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T00_gamma_line__y_dir__10"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_1052190550270282631593036
|
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| 2025-04-16T15:42:34
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.475379
|
[
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[
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0.000079,
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[
0.00018,
-0.000104,
-0.00077
]
] |
[] | null | null | null | null | null | null | 0.00092
| 0.000424
| null |
CO_2094370662505275953784821
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
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[
1
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[
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[
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0
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_1016741408905587538181577
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[
true,
true,
true
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Al12
|
Al
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A
|
[
"Al"
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[
1
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[
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13,
13,
13,
13,
13,
13,
13,
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13,
13,
13
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/9388/MD_1045103813381988356689388.json
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PO_4575336436676061854328294
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| 2025-04-16T17:38:30
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.443389
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_4657702984770175446975358
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| 2025-04-16T21:43:25
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.658889
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[
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[
0.075149,
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-0.000225
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] |
[] | null | null | null | null | null | null | 0.086792
| 0.015191
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CO_4801120334015680686127879
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22.11087
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T05_gamma_line__y_dir__11"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_4668772873934788469201095
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| 2025-04-16T16:08:33
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.694525
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[
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[
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[
0.092096,
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0.000248
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[] | null | null | null | null | null | null | 0.106344
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CO_1942916816887583060840085
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0,
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21.63048
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[
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23.72879
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T00_gamma_line__y_dir__03"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_1020965830329449386277023
|
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| 2025-04-16T21:51:46
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.756399
|
[
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[
0.053759,
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0.000008
]
] |
[] | null | null | null | null | null | null | 0.062078
| 0.013489
| null |
CO_1247032795822788417471073
|
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T05_gamma_line__y_dir__02"
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_4700299614692430408897752
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| 2025-04-16T15:42:34
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.699878
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0.000385
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[
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0.045972,
0.000088
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[] | null | null | null | null | null | null | 0.092404
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CO_8162121183605817353574077
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T00_gamma_line__y_dir__08"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_1022736491207025502848772
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| 2025-04-16T19:03:49
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.01671
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[
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0.000037
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[
-0.107349,
0.061978,
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[] | null | null | null | null | null | null | 0.123956
| 0.021321
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CO_2930105778180305657428883
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26.939
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[
0,
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29.58272
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[
true,
true,
true
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Mg12
|
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
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T01_gamma_line__y_dir__12"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
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|
PO_1065638567716480068536558
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| 2025-04-16T16:10:41
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.878483
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[
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0.00002
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[
0.020706,
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-0.000144
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[
0.047547,
-0.027451,
0.000139
]
] |
[] | null | null | null | null | null | null | 0.054906
| 0.015276
| null |
CO_4505480079548438416111859
|
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0,
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[
1.4282,
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26.87053
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] |
[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T02_gamma_line__y_dir__04"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
|
PO_1066793964470758319794107
|
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| 2025-04-16T20:19:02
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.443185
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[
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[
0.003325,
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[
0.115062,
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-0.000852
]
] |
[] | null | null | null | null | null | null | 0.132865
| 0.022986
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CO_7238777954708845947853389
|
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1.542141324,
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[
3.85535,
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22.72871
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[
1.28512,
0.74196,
24.93526
]
] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T10_gamma_line__y_dir__12"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_1069708642149233016843995
|
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| 2025-04-17T18:48:22
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -17.971216
|
[
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0.030459,
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0.000104
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[
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Mg12
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Mg
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A
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DS_styimm9cal6v_0
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VASP
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DFT-PBE
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true
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Cu12
|
Cu
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A
|
[
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[
1
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[
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PO_1027260144328467926561560
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| 2025-04-16T18:36:02
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.05558
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[
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true,
true
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Cu12
|
Cu
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A
|
[
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[
1
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[
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29,
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| 1
| 0
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[
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PO_5032303367276394670261338
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| 2025-04-16T17:26:14
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.438275
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[
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[] | null | null | null | null | null | null | 0.044835
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CO_7187071792956525196143513
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_5050040308754890782183532
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| 2025-04-16T18:33:37
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.041627
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[
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[
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[] | null | null | null | null | null | null | 0.067986
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CO_8548545582505097816843592
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[
0,
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[
true,
true,
true
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Mg12
|
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
| 1
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
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PO_5078990519695995266455568
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| 2025-04-16T18:08:56
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.879187
|
[
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[
0.02075,
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[
0.047662,
-0.027518,
0.000146
]
] |
[] | null | null | null | null | null | null | 0.05504
| 0.015298
| null |
CO_9127358861801320674270439
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0
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0.571280311,
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[
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26.86308
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T02_gamma_line__y_dir__04"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
|
PO_1078080443383849237871766
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| 2025-04-16T17:38:30
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.642821
|
[
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0.001792,
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[
0.075885,
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-0.000706
]
] |
[] | null | null | null | null | null | null | 0.087627
| 0.015572
| null |
CO_9832181854954628389263588
|
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0,
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[
1.28512,
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T05_gamma_line__y_dir__03"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_1076929320889884380144304
|
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| 2025-04-16T15:45:03
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.016897
|
[
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[
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0.003222,
-0.000013
],
[
0.039504,
-0.022807,
0.000073
]
] |
[] | null | null | null | null | null | null | 0.045615
| 0.009197
| null |
CO_1045701429691573846337789
|
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[
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[
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[
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26.94016
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[
0,
1.84176,
29.58275
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] |
[
true,
true,
true
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Mg12
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T01_gamma_line__y_dir__07"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_5160829645885792213456020
|
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| 2025-04-16T18:30:57
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.432418
|
[
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[
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0.002897,
-0.001371
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[
0.011434,
-0.006601,
-0.000704
]
] |
[] | null | null | null | null | null | null | 0.013221
| 0.003569
| null |
CO_1595699349875947212781094
|
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[
0,
1.48393,
22.7354
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[
1.28512,
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24.94012
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] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T10_gamma_line__y_dir__05"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_5182708303965181537756571
|
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| 2025-04-16T15:44:09
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.712924
|
[
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0.001285,
0.000518
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[
-0.060978,
0.035206,
0.00075
]
] |
[] | null | null | null | null | null | null | 0.070498
| 0.012611
| null |
CO_7314072500932017049108878
|
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0,
1.48393,
21.62106
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[
1.28512,
0.74196,
23.72226
]
] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T00_gamma_line__y_dir__09"
] | null |
data/MD/1470/MD_4629672721347527701001470.json
| null | null | null |
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PO_1084431422597636069856754
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| 2025-04-16T21:12:08
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.055559
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CO_1026980261278497409265390
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true
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Cu12
|
Cu
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A
|
[
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[
1
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[
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29,
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[
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[
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data/MD/6698/MD_1281375944631053506476698.json
| null | null | null |
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PO_1087276939048938697184481
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| 2025-04-16T16:28:45
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
| -18.068627
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[
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[] | null | null | null | null | null | null | 0.053099
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CO_2469855582966529395231687
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[
true,
true,
true
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Mg12
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
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| 1
| 0
|
[
0,
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0
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[
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data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
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PO_1086278804919074246644596
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| 2025-04-16T17:52:48
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[
0.013875,
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0.000139
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[] | null | null | null | null | null | null | 0.016022
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CO_2465478486920164475551215
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T05_gamma_line__y_dir__05"
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_5230959558761966688054373
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| 2025-04-16T16:26:41
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -18.054366
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[
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[
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0.02407,
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[] | null | null | null | null | null | null | 0.048141
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CO_1306945621125361782139068
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26.91469
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[
0,
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29.55302
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[
true,
true,
true
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Mg12
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Mg_gamma_line__T01_gamma_line__y_dir__01"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
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PO_5234120244856918395892510
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| 2025-04-16T15:18:43
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.630242
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[
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[
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[] | null | null | null | null | null | null | 0.057221
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CO_8449679261719912629156947
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[
true,
true,
true
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Cu12
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Cu
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A
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[
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[
1
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[
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[
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[
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PO_5272295534250236080757029
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| 2025-04-16T21:51:46
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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true
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Cu12
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Cu
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A
|
[
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[
1
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[
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[
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PO_5294624943518747493958734
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| 2025-04-16T19:56:42
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.000481
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CO_1182244729882600834444957
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[
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true,
true
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Cu12
|
Cu
|
A
|
[
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[
1
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[
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| 0
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[
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_5310021543026377618439462
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| 2025-04-16T18:08:14
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.661257
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[
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[
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[] | null | null | null | null | null | null | 0.056838
| 0.010246
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CO_4211495831888806265841511
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_5334656036974714465130349
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| 2025-04-16T20:32:44
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.711292
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[
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[
0.017482,
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[] | null | null | null | null | null | null | 0.021557
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CO_1282399043207723848954385
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25.31949
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[
1.4282,
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27.78405
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T05_gamma_line__y_dir__05"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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|
PO_1036544273789607133683278
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| 2025-04-16T21:44:51
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.438488
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[
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[
0.038827,
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[] | null | null | null | null | null | null | 0.044834
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CO_2688099000889558768053710
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T10_gamma_line__y_dir__04"
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_1093661403272667014982615
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| 2025-04-16T18:11:19
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.623843
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[
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[
0.013866,
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0.000075
]
] |
[] | null | null | null | null | null | null | 0.016011
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CO_7589232937907845450140532
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T05_gamma_line__y_dir__05"
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_5370280194403063508931944
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| 2025-04-16T19:03:49
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.635449
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[
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[
-0.051518,
0.029744,
-0.000118
]
] |
[] | null | null | null | null | null | null | 0.059607
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CO_6264262421081112995397281
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_5395229608469358028815139
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| 2025-04-16T15:45:17
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -17.991743
|
[
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[
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0.000979,
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[
0.031669,
-0.018284,
-0.000066
]
] |
[] | null | null | null | null | null | null | 0.036568
| 0.006613
| null |
CO_3218078675221527425632115
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[
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[
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[
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27.38186
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[
0,
1.84176,
30.0721
]
] |
[
true,
true,
true
] |
Mg12
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T02_gamma_line__y_dir__09"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_5396447018766541292287325
|
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| 2025-04-16T18:54:22
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.723242
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[
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0.00002,
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0
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[
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0.000095
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[
0.000053,
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-0.000066
],
[
0.000051,
-0.00003,
0.000039
]
] |
[] | null | null | null | null | null | null | 0.000102
| 0.000067
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CO_1010248997130653914411082
|
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[
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0
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[
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0
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[
1.428200778,
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[
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[
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[
1.4282,
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2.8564,
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[
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[
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[
0,
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22.85369
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[
0,
1.64914,
25.29882
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[
1.4282,
0.82457,
27.77322
]
] |
[
true,
true,
true
] |
Al12
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T05_gamma_line__y_dir__10"
] | null |
data/MD/2455/MD_6936081002782636501152455.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "ISIF": "3", "EDIFFG": "-0.0001", "IBRION": "1", "POTIM": "0.01", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "6936081002782636501152455024756199163021411579354296837789111490705500618408990312281725278823985989079968165673909041735616412730487764076190117347493456", "id": "MD_6936081002782636501152455"}
|
PO_1097434185000521216954331
|
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| 2025-04-16T20:59:49
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.737517
|
[
[
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0.028798,
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[
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[
0.001218,
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[
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[
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[
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-0.007758,
0.000094
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[
0.04988,
-0.028798,
-0.000134
]
] |
[] | null | null | null | null | null | null | 0.057597
| 0.013916
| null |
CO_1215427667380287660488432
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Al12
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Al
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A
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[
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1
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[
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_1040931146805017280114754
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| 2025-04-16T18:59:11
|
DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
| -44.925804
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[] | null | null | null | null | null | null | 0.060521
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CO_8522548494956839136434655
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true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
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13,
13,
13,
13,
13,
13,
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13,
13,
13
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| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T02_gamma_line__y_dir__01"
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_5455540681197053717516368
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| 2025-04-16T16:56:16
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.89942
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[
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[] | null | null | null | null | null | null | 0.000108
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CO_1311650578920386443560040
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
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| 1
| 0
|
[
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0
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[
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data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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|
PO_1099785101855790127801494
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| 2025-04-16T21:21:56
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.05588
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[
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0.000073
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[
-0.06427,
0.037107,
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[] | null | null | null | null | null | null | 0.074213
| 0.013934
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CO_5197435710305651619501540
|
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26.487
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[
0,
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[
true,
true,
true
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Mg12
|
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
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T00_gamma_line__y_dir__02"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_1102873895697444884899784
|
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| 2025-04-16T21:23:51
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.889665
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[
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0.000107
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[
-0.04769,
0.027534,
-0.000024
]
] |
[] | null | null | null | null | null | null | 0.055068
| 0.014349
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CO_3752695722436981694432099
|
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0,
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[
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26.43132
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] |
[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T00_gamma_line__y_dir__08"
] | null |
data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "5769549314217993716740260025582379881206883126860770416989225164777277377861737981436895958415790574699936788085373044957831907565857817366260769932070910", "id": "MD_5769549314217993716740260"}
|
PO_1100608518346196406791557
|
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| 2025-04-16T17:28:31
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.723237
|
[
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DS_styimm9cal6v_0
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Cu12
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PO_5499521402269008874601299
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DS_styimm9cal6v_0
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VASP
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DFT-PBE
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Cu12
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[
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Cu12
|
Cu
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A
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[
1
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[
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| 1
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[
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data/MD/1616/MD_4367206412192277507681616.json
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PO_5495017895120841895779979
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| 2025-04-16T19:02:23
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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true,
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true
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Al12
|
Al
|
A
|
[
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[
1
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13
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| 1
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[
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data/MD/9388/MD_1045103813381988356689388.json
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PO_5495847881226892608309991
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| 2025-04-16T20:28:34
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.719423
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[
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[] | null | null | null | null | null | null | 0.025334
| 0.006411
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CO_8772819640773756700379198
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[
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true
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Al12
|
Al
|
A
|
[
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[
1
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| 1
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[
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_1048116173053345868284676
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| 2025-04-16T18:52:56
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.626368
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[
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]
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[] | null | null | null | null | null | null | 0.025937
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CO_1119043510093386561839167
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
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29,
29,
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| 1
| 0
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[
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_5531152885445798670633657
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| 2025-04-16T18:26:59
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.457886
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[
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0.027751,
0.000415
]
] |
[] | null | null | null | null | null | null | 0.055884
| 0.01013
| null |
CO_1138403854761665045079071
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
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0
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[
"Cu_gamma_line__T10_gamma_line__y_dir__08"
] | null |
data/MD/6698/MD_1281375944631053506476698.json
| null | null | null |
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PO_1048988882084819512029018
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| 2025-04-16T20:22:27
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.868788
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[
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0.000034
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[
-0.039653,
0.022894,
-0.000004
]
] |
[] | null | null | null | null | null | null | 0.045788
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CO_2575430395372200150038080
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T02_gamma_line__y_dir__08"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_1104639087611114723802346
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| 2025-04-16T21:57:13
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.879159
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[
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[
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0.000139
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] |
[] | null | null | null | null | null | null | 0.055036
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CO_7993769609065014158470120
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T02_gamma_line__y_dir__04"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_1116329768901628137142120
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| 2025-04-16T21:57:13
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.453854
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[] | null | null | null | null | null | null | 0.055514
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CO_5354462675246639419698520
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[
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true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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29,
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29,
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| 1
| 0
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[
0,
0,
0
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[
"Cu_gamma_line__T10_gamma_line__y_dir__08"
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data/MD/6698/MD_1281375944631053506476698.json
| null | null | null |
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PO_1117337156986346558289781
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| 2025-04-16T15:43:48
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.873935
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[
0.050187,
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0.00006
]
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[] | null | null | null | null | null | null | 0.057951
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CO_5946643440809064512547824
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T02_gamma_line__y_dir__11"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
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PO_5711587558373519070016648
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| 2025-04-16T16:47:21
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.624373
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[
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[
0.013875,
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0.000127
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[] | null | null | null | null | null | null | 0.016022
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CO_5773389629150017907389643
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[
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T05_gamma_line__y_dir__05"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_1118748928286358339724638
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| 2025-04-16T16:22:41
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.027447
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[
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0.000155
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[
-0.053337,
0.030794,
0.000006
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[] | null | null | null | null | null | null | 0.061588
| 0.012161
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CO_1239479659329554173888798
|
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[
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[
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2.76264,
26.93472
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[
0,
1.84176,
29.57341
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] |
[
true,
true,
true
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Mg12
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T01_gamma_line__y_dir__03"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_1118975429746520879301461
|
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| 2025-04-16T16:03:53
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.434352
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[
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[
-0.016239,
0.009376,
-0.000354
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[] | null | null | null | null | null | null | 0.019114
| 0.004387
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CO_3464124073086158551565805
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[
true,
true,
true
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Cu12
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Cu
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A
|
[
"Cu"
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[
1
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[
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29,
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29,
29,
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| 1
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[
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[
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data/MD/6698/MD_1281375944631053506476698.json
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PO_1121037767042815929211575
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| 2025-04-17T18:48:22
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.681796
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0.059707,
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[] | null | null | null | null | null | null | 0.068944
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CO_6266288323795130918854384
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[
true,
true,
true
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Cu12
|
Cu
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A
|
[
"Cu"
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[
1
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[
29,
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| 1
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[
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[
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data/MD/1616/MD_4367206412192277507681616.json
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PO_1122251400336679081017973
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| 2025-04-16T21:37:17
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.469725
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[
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[
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[] | null | null | null | null | null | null | 0.042921
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CO_1144280601638922272077556
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29
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| 1
| 0
|
[
0,
0,
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_1124708500077241451054859
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| 2025-04-16T16:26:41
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.70303
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[
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[
0.065283,
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0.000042
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[] | null | null | null | null | null | null | 0.075384
| 0.016667
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CO_1163980513946672127670565
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[
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27.79548
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T05_gamma_line__y_dir__12"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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|
PO_5799097068199051818216702
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| 2025-04-16T16:28:19
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.049261
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[
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0.00001
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[
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0.033791,
0.000005
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[] | null | null | null | null | null | null | 0.067582
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CO_6907484859841886211899284
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[
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26.49201
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[
0,
1.84176,
29.09486
]
] |
[
true,
true,
true
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Mg12
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T00_gamma_line__y_dir__11"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_5832464950284611707073559
|
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| 2025-04-16T17:39:46
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.626466
|
[
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[
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0.012843,
0.000061
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] |
[] | null | null | null | null | null | null | 0.025919
| 0.005726
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CO_2052441299929327382069207
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[
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[
true,
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true
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Cu12
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Cu
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A
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[
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[
1
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[
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data/MD/1616/MD_4367206412192277507681616.json
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PO_1133164258207358386116293
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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true
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Cu12
|
Cu
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A
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[
"Cu"
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[
1
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[
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[
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[
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data/MD/6698/MD_1281375944631053506476698.json
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PO_1134260040284746858197199
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| 2025-04-16T15:43:59
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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[
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CO_1270427827387206968494600
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
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13,
13,
13,
13,
13,
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13,
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13,
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13
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| 1
| 0
|
[
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[
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_5877537412076472051013729
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| 2025-04-16T18:31:03
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.910403
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[
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[
0.07314,
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[] | null | null | null | null | null | null | 0.084455
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CO_4847094480872659570786931
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T02_gamma_line__y_dir__02"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
|
PO_5900761779432572150238918
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| 2025-04-16T21:51:46
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.879312
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[
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[
0.04768,
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[] | null | null | null | null | null | null | 0.055057
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CO_4670726175451010130746292
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[
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26.86175
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T02_gamma_line__y_dir__04"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
|
PO_5915615138506916378412456
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| 2025-04-16T16:30:40
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.883521
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[
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[
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] |
[] | null | null | null | null | null | null | 0.02991
| 0.00903
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CO_8696476224086881329319698
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Al12
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Al
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A
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[
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1
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[
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data/MD/0260/MD_5769549314217993716740260.json
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PO_1139536725828222456467158
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| 2025-04-16T17:45:46
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.0445
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[
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true
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Al12
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Al
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A
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[
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[
1
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[
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13,
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13,
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[
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[
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data/MD/0260/MD_5769549314217993716740260.json
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PO_5968796321626828772561010
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| 2025-04-16T17:32:57
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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[] | null | null | null | null | null | null | 0.044811
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CO_7946772782406308452399066
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
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[
1
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[
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29,
29,
29,
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| 1
| 0
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[
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[
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data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_1147529976268147837235994
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| 2025-04-16T21:57:13
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.454208
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[
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[
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[] | null | null | null | null | null | null | 0.055552
| 0.010147
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CO_5707477763010392632795553
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T10_gamma_line__y_dir__08"
] | null |
data/MD/6698/MD_1281375944631053506476698.json
| null | null | null |
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|
PO_5928925623291360822799692
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| 2025-04-16T17:19:33
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.454512
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[
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[
-0.047754,
0.02757,
0.001475
]
] |
[] | null | null | null | null | null | null | 0.05556
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CO_9900324338406499281982355
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22.72595
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[
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24.93403
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/6698/MD_1281375944631053506476698.json
| null | null | null |
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|
PO_1152486035999117845170368
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| 2025-04-16T21:43:16
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.711238
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[
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[
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[] | null | null | null | null | null | null | 0.117441
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CO_3237555189936570121331963
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true
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Cu12
|
Cu
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A
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[
"Cu"
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[
1
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[
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[
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[
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data/MD/1616/MD_4367206412192277507681616.json
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PO_6050660989357457216911317
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| 2025-04-16T20:09:21
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.887935
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[
0.023245,
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]
] |
[] | null | null | null | null | null | null | 0.029347
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CO_1229171492778116478970516
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T00_gamma_line__y_dir__05"
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data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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PO_6093097550196215451247040
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| 2025-04-16T15:45:50
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.879185
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[
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[
0.047663,
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0.000121
]
] |
[] | null | null | null | null | null | null | 0.055041
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CO_1568140301642857030136241
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[
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T02_gamma_line__y_dir__04"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
|
PO_1157913705927998379132832
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| 2025-04-16T18:45:49
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.737502
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[
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[
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[
0.049877,
-0.028796,
-0.000038
]
] |
[] | null | null | null | null | null | null | 0.057593
| 0.013919
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CO_2026470097118770225368551
|
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0,
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[
1.4282,
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27.76019
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] |
[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T05_gamma_line__y_dir__03"
] | null |
data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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": "16", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10451038133819883566893886597998975610703536276353934222402849164405042275908995702469283093524109697606247362369712274148970285363254834854632676983983073", "id": "MD_1045103813381988356689388"}
|
PO_6128513549258321182493310
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6128513549258321182493310478721060418711772571963665399350323967338153742239240700256033231187827081868344106363842251071622757391351985963205945108091883
| 2025-04-16T17:23:25
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.467626
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[
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[
0.057334,
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0.000454
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] |
[] | null | null | null | null | null | null | 0.066205
| 0.011767
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CO_1339478731696082852865992
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0,
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22.71604
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[
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24.92379
]
] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T10_gamma_line__y_dir__11"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_6121624370990696182391119
|
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| 2025-04-16T18:08:07
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.884557
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[
-0.034774,
0.020077,
-0.000071
]
] |
[] | null | null | null | null | null | null | 0.040154
| 0.013364
| null |
CO_7549600093952532145672816
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0
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
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| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T00_gamma_line__y_dir__07"
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data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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|
PO_6239872749060964805774521
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| 2025-04-16T21:37:17
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.931273
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[
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[
0.084504,
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0.000034
]
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[] | null | null | null | null | null | null | 0.097577
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CO_3460458533700203869516188
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[
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
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| 1
| 0
|
[
0,
0,
0
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[
"Al_gamma_line__T00_gamma_line__y_dir__02"
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data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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|
PO_6339795049274998741517628
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| 2025-04-16T21:14:40
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -18.036388
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[
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[
0.035318,
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-0.000037
]
] |
[] | null | null | null | null | null | null | 0.040782
| 0.007288
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CO_4197258435661909141338936
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26.92456
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[
0,
1.84176,
29.56986
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[
true,
true,
true
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Mg12
|
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
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T01_gamma_line__y_dir__09"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
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|
PO_1180804313858300193497537
|
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| 2025-04-16T21:21:56
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.686559
|
[
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0.002728,
0.000557
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[
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0.037322,
0.000382
]
] |
[] | null | null | null | null | null | null | 0.074703
| 0.013788
| null |
CO_4320469851643441059104315
|
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0,
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[
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23.73436
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] |
[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T00_gamma_line__y_dir__07"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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|
PO_1180959113398254065347981
|
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| 2025-04-16T15:23:03
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.625077
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[
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[
0.01389,
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0.000072
]
] |
[] | null | null | null | null | null | null | 0.016039
| 0.00403
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CO_8607602925145008078840000
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[
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24.26832
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] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T05_gamma_line__y_dir__05"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_6364779260909537372185849
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| 2025-04-16T18:11:19
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DS_styimm9cal6v_0
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VASP
|
DFT-PBE
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CO_1689725246424878288230346
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[
true,
true,
true
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Mg12
|
Mg
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A
|
[
"Mg"
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[
1
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[
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12,
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12,
12,
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12
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| 1
| 0
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[
0,
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0
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[
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data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
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PO_1189311446840001324001657
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| 2025-04-17T17:35:57
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[
0.047378,
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[] | null | null | null | null | null | null | 0.054708
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CO_1118948326679957884136691
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[
true,
true,
true
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Mg12
|
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
| 1
| 0
|
[
0,
0,
0
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[
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data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
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PO_1188899848773439766617224
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| 2025-04-16T18:44:19
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DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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[
0.013875,
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0.000135
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] |
[] | null | null | null | null | null | null | 0.016022
| 0.004004
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CO_6318355547598942815443801
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[
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22.12607
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[
1.28512,
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24.27204
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T05_gamma_line__y_dir__05"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "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", "LWAVE": "F", "LCHARG": "F", "LELF": "F", "LPLANE": "T", "NCORE": "7", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4367206412192277507681616009951069946465214344864326708665540249242017497987828112888896556460447076000602121917473928494060607206676867720996075713850086", "id": "MD_4367206412192277507681616"}
|
PO_6424810721805760016505161
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| 2025-04-16T18:59:11
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -17.982072
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[
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0.000094
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[
0.042413,
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]
] |
[] | null | null | null | null | null | null | 0.048974
| 0.0092
| null |
CO_1795873355892998831723726
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27.38914
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[
0,
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30.07801
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] |
[
true,
true,
true
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Mg12
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Mg_gamma_line__T02_gamma_line__y_dir__08"
] | null |
data/MD/9241/MD_1182565123720517350189241.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Mg 13Apr2007"]}, "hash": "11825651237205173501892415807908807336209396576101727632273394671165553902935657232619519961472835706531707811146012794353479144312883392450743887994389221", "id": "MD_1182565123720517350189241"}
|
PO_1191758263293535951909437
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| 2025-04-16T18:11:19
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.721797
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[
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[
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[
0.035758,
-0.020645,
0.000068
]
] |
[] | null | null | null | null | null | null | 0.041293
| 0.01207
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CO_9346795100703528033100989
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[
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Al12
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Al
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A
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[
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1
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[
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data/MD/9388/MD_1045103813381988356689388.json
| null | null | null |
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PO_6439582703035590795519603
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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true
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Al12
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Al
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A
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[
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[
1
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[
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[
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[
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data/MD/0260/MD_5769549314217993716740260.json
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PO_1200020045773452625648014
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| 2025-04-16T17:41:42
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DS_styimm9cal6v_0
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VASP
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DFT-PBE
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CO_1229118793305729421405988
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[
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true,
true
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Al12
|
Al
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A
|
[
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[
1
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[
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13,
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| 1
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[
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[
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data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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PO_1200166543868553133694891
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| 2025-04-16T17:12:08
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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[
0.186026,
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[] | null | null | null | null | null | null | 0.214804
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CO_4521156864953212905575925
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[
"Cu_gamma_line__T00_gamma_line__y_dir__12"
] | null |
data/MD/1616/MD_4367206412192277507681616.json
| null | null | null |
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PO_6549365881733221258950879
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| 2025-04-16T21:21:56
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.894704
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CO_1220115109430771007431728
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
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[
1
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[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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PO_1203314337972470155136234
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| 2025-04-17T18:37:27
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.712924
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[
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[
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[] | null | null | null | null | null | null | 0.0705
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CO_7927869480314817968065610
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[
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[
0,
1.48393,
21.62098
],
[
1.28512,
0.74196,
23.72218
]
] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T00_gamma_line__y_dir__09"
] | null |
data/MD/1470/MD_4629672721347527701001470.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "ISIF": "3", "EDIFFG": "-0.001", "IBRION": "1", "POTIM": "0.01", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "4629672721347527701001470541814145194004473080896831202702044866091213356455465412072749379651542348870592606334710938087938478738182809506144633953955732", "id": "MD_4629672721347527701001470"}
|
PO_1209540198047551477041033
|
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| 2025-04-16T18:41:17
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.884557
|
[
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0.034775,
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[
0.023972,
-0.01384,
-0.000069
],
[
-0.034775,
0.020077,
-0.000056
]
] |
[] | null | null | null | null | null | null | 0.040155
| 0.013365
| null |
CO_1018427245897711315054524
|
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[
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0
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0
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[
0.999740545,
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[
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24.09024
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[
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26.43607
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[
true,
true,
true
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Al12
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T00_gamma_line__y_dir__07"
] | null |
data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "5769549314217993716740260025582379881206883126860770416989225164777277377861737981436895958415790574699936788085373044957831907565857817366260769932070910", "id": "MD_5769549314217993716740260"}
|
PO_1209065428942203088621739
|
12090654289422030886217393352707733852905878109582324051652145618975315096118105463222282963608728815635722511634184361736393541139051897397778573972247247
| 2025-04-17T17:45:49
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.453874
|
[
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0.048102,
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[
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[
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[
0.000286,
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0.000102
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[
-0.003292,
0.001901,
0.000834
],
[
-0.047775,
0.027583,
0.000945
]
] |
[] | null | null | null | null | null | null | 0.055564
| 0.010141
| null |
CO_1078023745303196724819530
|
10780237453031967248195302658649205102936159914609504600234163360503573956275926998808955236650423231765808212990861087247977766222208562349640521460215982
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|
[
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2.570235541,
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0
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[
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2.225889272,
0
],
[
1.028094216,
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26.496406348
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[
[
2.57024,
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[
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[
1.28512,
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[
0,
1.48393,
22.72754
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[
1.28512,
0.74196,
24.93581
]
] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_gamma_line__T10_gamma_line__y_dir__08"
] | null |
data/MD/6698/MD_1281375944631053506476698.json
| null | null | null |
{"input": {"incar": {"# NBANDS": "90", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "800", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "ISIF": "3", "EDIFFG": "-0.001", "IBRION": "1", "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"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Cu 22Jun2005"]}, "hash": "12813759446310535064766980985605717241812008813417032843249111194669225203971584168235935248770201415615112453899082848916914341697358248888780240939864027", "id": "MD_1281375944631053506476698"}
|
PO_1213546011539963715931414
|
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| 2025-04-16T21:38:17
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.861714
|
[
[
-0.097592,
0.056345,
-0.000121
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[
0.017784,
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0.000041
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[
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[
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0.001468,
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[
0.001869,
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0.000088
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[
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[
0.000578,
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[
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0.002543,
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0.000058
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[
0.002013,
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0.000025
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[
-0.017785,
0.010268,
-0.000047
],
[
0.09759,
-0.056344,
0.000108
]
] |
[] | null | null | null | null | null | null | 0.11269
| 0.023552
| null |
CO_1716826943094939372880186
|
1716826943094939372880186131603571802911744739727080302496264980945557538267081553248405885888941455592898981892817316390944154414787652464364266098312288
|
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[
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0
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[
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0
],
[
1.713840934,
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28.575565307
]
] |
[
[
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[
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0,
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19.74149
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[
2.8564,
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22.11529
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[
4.2846,
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24.48233
],
[
1.4282,
0.82457,
26.87068
]
] |
[
true,
true,
true
] |
Al12
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"Al_gamma_line__T02_gamma_line__y_dir__12"
] | null |
data/MD/0622/MD_1086523813902760143240622.json
| null | null | null |
{"input": {"incar": {"NBANDS": "42", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ENCUT": "500", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "ISIF": "3", "EDIFFG": "-0.0001", "IBRION": "1", "POTIM": "0.01", "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": "4", "LSCALU": "F", "NSIM": "4"}, "kpoints": "Automatic mesh\n0\nA\n100 # RH\n", "potcars": ["PAW_PBE Al 04Jan2001"]}, "hash": "10865238139027601432406223475474876104322758575833376478871961050070274989805058912001602677712440557529549605842489417661814602387664890481902594543453048", "id": "MD_1086523813902760143240622"}
|
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