Dataset Viewer
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000962607035474146664843
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| 2025-04-17T18:16:17
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.432568
|
[
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[
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[] | null | null | null | null | null | null | 0.013205
| 0.003467
| null |
CO_1215591408838565909022821
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[
true,
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true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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| 1
| 0
|
[
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[
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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_1005979802905323117432445
|
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| 2025-04-16T20:41:30
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.624374
|
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[
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0.000129
]
] |
[] | null | null | null | null | null | null | 0.016022
| 0.003999
| null |
CO_1211511298253030354752927
|
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[
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true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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29,
29,
29,
29,
29,
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| 1
| 0
|
[
0,
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[
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] | 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_1005995142751958503421694
|
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| 2025-04-16T21:56:50
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.873936
|
[
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-0.000055
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[
0.050186,
-0.028975,
0.000016
]
] |
[] | null | null | null | null | null | null | 0.05795
| 0.012315
| null |
CO_4655798397147807310855821
|
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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
] | 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"}
|
PO_1006362591649818992750624
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| 2025-04-16T17:11:55
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.879185
|
[
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[
0.047662,
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0.000148
]
] |
[] | null | null | null | null | null | null | 0.05504
| 0.015298
| null |
CO_1222315760494741484555813
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] |
[
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__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_4986393679117644971338700
|
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| 2025-04-16T21:23:51
|
DS_styimm9cal6v_0
| 1
|
VASP
|
DFT-PBE
| -44.883518
|
[
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[
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0.004977,
-0.000015
]
] |
[] | null | null | null | null | null | null | 0.02991
| 0.009027
| null |
CO_2445228511995253910296968
|
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[
true,
true,
true
] |
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__06"
] | null |
data/MD/0260/MD_5769549314217993716740260.json
| null | null | null |
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|
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
]
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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,
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-0.000124
]
] |
[] | null | null | null | null | null | null | 0.09759
| 0.020023
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CO_8753684651019005140724436
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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__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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[
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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__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
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CO_7766514404563642784447172
|
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31.175538532
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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,
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]
] |
[] | null | null | null | null | null | null | 0.00092
| 0.000424
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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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| 1
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[
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[
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data/MD/1616/MD_4367206412192277507681616.json
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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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[] | null | null | null | null | null | null | 0.13286
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CO_3938860145009809653301780
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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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[
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[
0.053759,
-0.031038,
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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Al12
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Al
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A
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1
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| 2025-04-16T18:52:56
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DS_styimm9cal6v_0
| 1
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VASP
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DFT-PBE
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Cu12
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Cu
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A
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| 2025-04-16T18:26:59
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
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[] | null | null | null | null | null | null | 0.055884
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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| 1
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|
[
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[
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] | null |
data/MD/6698/MD_1281375944631053506476698.json
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PO_1048988882084819512029018
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| 2025-04-16T20:22:27
|
DS_styimm9cal6v_0
| 1
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VASP
|
DFT-PBE
| -44.868788
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[] | null | null | null | null | null | null | 0.045788
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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
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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] | 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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Yin, B., Andric, P., and Curtin, W. A. Al Cu Mg GSFE JMPS2019. ColabFit, 2024. https://doi.org/10.60732/861da1bc
Cite this dataset
Yin, B., Andric, P., and Curtin, W. A. Al Cu Mg GSFE JMPS2019. ColabFit, 2024. https://doi.org/10.60732/861da1bcThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_styimm9cal6v_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Al Cu Mg GSFE JMPS2019
Description
Dataset from "Stress-dependence of generalized stacking fault energies":DFT calculations of generalized stacking fault energies (GSFE) for Al, Cu, and Mg.
Dataset authors
Binglun Yin, Predrag Andric, W. A. Curtin
Publication
https://doi.org/10.1016/j.jmps.2018.09.007
Original data link
https://doi.org/10.24435/materialscloud:2019.0089/v1
License
CC-BY-4.0
Number of unique molecular configurations
272
Number of atoms
3264
Elements included
Al, Cu, Mg
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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