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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 551-575 out of 594
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
slab_E
✕
Mass
✕
str_E
✕
distance
✕
Dipole_val
✕
plane_index
✕
atom_E
✕
Cu
54
Na
-192.845
3454.474
-195.024
2.376
-4.502
111
-0.225
Cu
54
Mg
-192.845
3455.789
-194.556
2.025
-2.595
111
-0.004
AlCu
54
-192.845
3458.466
-196.324
1.820
-1.006
111
-0.295
Cu
54
Si
-192.845
3459.569
-197.777
1.670
0.043
111
-0.830
Cu
54
P
-192.845
3462.458
-198.547
1.593
0.624
111
-1.888
Cu
54
S
-192.845
3463.544
-198.308
1.602
0.764
111
-0.945
Cu
54
Cl
-192.845
3466.934
-196.481
1.841
0.388
111
-0.243
Cu
54
Ar
-192.845
3471.432
-192.878
3.920
-0.053
111
-0.025
Cu
54
H
-192.845
3432.492
-196.523
0.916
0.014
111
-1.120
Cu
54
He
-192.845
3435.487
-192.846
3.776
-0.017
111
0.002
Cu
54
Li
-192.845
3438.424
-195.466
2.025
-3.370
111
-0.299
BeCu
54
-192.845
3440.496
-195.474
1.308
-0.736
111
-0.039
Cu
54
B
-192.845
3442.294
-197.691
0.834
0.322
111
-0.349
Cu
54
C
-192.845
3443.495
-199.256
0.665
0.460
111
-1.250
Cu
54
N
-192.845
3445.491
-199.896
0.958
0.716
111
-3.120
Cu
54
O
-192.845
3447.483
-199.469
1.073
0.781
111
-1.530
Cu
54
F
-192.845
3450.482
-197.505
1.409
0.687
111
-0.424
Cu
54
Ne
-192.845
3451.664
-192.866
3.657
-0.008
111
-0.013
Cu
54
Na
-192.845
3454.474
-195.018
2.384
-4.513
111
-0.225
Cu
54
Mg
-192.845
3455.789
-194.540
1.991
-2.577
111
-0.004
AlCu
54
-192.845
3458.466
-196.341
1.820
-0.999
111
-0.295
Cu
54
Si
-192.845
3459.569
-197.812
1.654
0.034
111
-0.830
Cu
54
P
-192.845
3462.458
-198.588
1.585
0.602
111
-1.890
Cu
54
S
-192.845
3463.544
-198.347
1.587
0.738
111
-0.945
Cu
54
Cl
-192.845
3466.934
-196.406
1.895
0.581
111
-0.243
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