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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 426-450 out of 594
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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Energy
✕
Volume
✕
str_E
✕
Username
✕
Calculator
✕
426
Cu
54
Mg
100
-191.772
1730.483
-191.772
hecc
vasp
427
AlCu
54
100
-193.507
1730.483
-193.507
hecc
vasp
428
Cu
54
Si
100
-194.649
1730.483
-194.649
hecc
vasp
429
Cu
54
P
100
-195.052
1730.483
-195.052
hecc
vasp
430
Cu
54
S
100
-194.780
1730.483
-194.780
hecc
vasp
431
Cu
54
Cl
100
-193.885
1730.483
-193.885
hecc
vasp
432
Cu
54
Ar
100
-190.598
1730.483
-190.598
hecc
vasp
433
Cu
54
H
100
-194.010
1730.483
-194.010
hecc
vasp
434
Cu
54
He
100
-190.564
1730.483
-190.564
hecc
vasp
435
Cu
54
Li
100
-192.948
1730.483
-192.948
hecc
vasp
436
BeCu
54
100
-192.689
1730.483
-192.689
hecc
vasp
437
Cu
54
B
100
-194.711
1730.483
-194.711
hecc
vasp
438
Cu
54
C
100
-196.228
1730.483
-196.228
hecc
vasp
439
Cu
54
N
100
-196.860
1730.483
-196.860
hecc
vasp
440
Cu
54
O
100
-196.683
1730.483
-196.683
hecc
vasp
441
Cu
54
F
100
-195.308
1730.483
-195.308
hecc
vasp
442
Cu
54
Ne
100
-190.583
1730.483
-190.583
hecc
vasp
443
Cu
54
Na
100
-192.514
1730.483
-192.514
hecc
vasp
444
Cu
54
Mg
100
-191.961
1730.483
-191.961
hecc
vasp
445
AlCu
54
100
-193.780
1730.483
-193.780
hecc
vasp
446
Cu
54
Si
100
-195.179
1730.483
-195.179
hecc
vasp
447
Cu
54
P
100
-195.849
1730.483
-195.849
hecc
vasp
448
Cu
54
S
100
-195.639
1730.483
-195.639
hecc
vasp
449
Cu
54
Cl
100
-194.232
1730.483
-194.232
hecc
vasp
450
Cu
54
Ar
100
-190.597
1730.483
-190.597
hecc
vasp
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