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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 526-550 out of 594
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last_column file
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ads_E
ads_site
Time since creation (age)
atom_E
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)
plane_index
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
✕
BeCu
54
-192.845
3440.496
-195.504
1.451
-0.793
Cu
54
B
-192.845
3442.294
-197.683
1.151
0.375
Cu
54
C
-192.845
3443.495
-199.306
0.969
0.645
Cu
54
N
-192.845
3445.491
-199.897
0.961
0.716
Cu
54
O
-192.845
3447.483
-199.470
1.074
0.779
Cu
54
F
-192.845
3450.482
-197.506
1.412
0.691
Cu
54
Ne
-192.845
3451.664
-192.866
3.642
-0.008
Cu
54
Na
-192.845
3454.474
-195.024
2.382
-4.509
Cu
54
Mg
-192.845
3455.789
-194.558
2.028
-2.586
AlCu
54
-192.845
3458.466
-196.341
1.816
-0.999
Cu
54
Si
-192.845
3459.569
-197.812
1.653
0.033
Cu
54
P
-192.845
3462.458
-198.589
1.587
0.599
Cu
54
S
-192.845
3463.544
-198.348
1.587
0.730
Cu
54
Cl
-192.845
3466.934
-196.487
1.825
0.342
Cu
54
Ar
-192.845
3471.432
-192.878
3.872
-0.060
Cu
54
H
-192.845
3432.492
-196.520
0.924
0.018
Cu
54
He
-192.845
3435.487
-192.846
3.741
-0.018
Cu
54
Li
-192.845
3438.424
-195.476
2.030
-3.363
BeCu
54
-192.845
3440.496
-195.497
1.445
-0.802
Cu
54
B
-192.845
3442.294
-197.667
1.126
0.352
Cu
54
C
-192.845
3443.495
-199.261
0.945
0.620
Cu
54
N
-192.845
3445.491
-199.816
0.958
0.718
Cu
54
O
-192.845
3447.483
-199.380
1.094
0.820
Cu
54
F
-192.845
3450.482
-197.474
1.440
0.747
Cu
54
Ne
-192.845
3451.664
-192.866
3.613
-0.010
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