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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 101-125 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
distance
✕
Energy
✕
ads_E
✕
Au
72
Na
0.000
2.409
-220.823
-2.072
Au
72
Mg
0.000
1.938
-220.273
-1.742
AlAu
72
0.000
1.701
-222.069
-3.248
Au
72
Si
0.000
1.560
-223.274
-3.917
Au
72
P
0.000
1.549
-223.458
-3.043
Au
72
S
0.000
1.636
-223.028
-3.556
Au
72
Cl
0.000
1.936
-221.679
-2.909
Au
72
Ar
0.000
3.439
-218.551
0.002
Au
72
H
0.000
1.599
-221.776
-2.132
Au
72
He
0.000
3.610
-218.530
-0.005
Au
72
Li
0.000
2.237
-221.011
-2.185
Au
72
Be
0.000
2.078
-220.240
-1.673
Au
72
B
0.000
1.927
-221.920
-3.045
Au
72
C
0.000
1.835
-222.605
-2.830
Au
72
N
0.000
1.836
-222.623
-0.972
Au
72
O
0.000
1.889
-222.603
-2.543
Au
72
F
0.000
2.038
-222.249
-3.298
Au
72
Ne
0.000
3.629
-218.546
-0.007
Au
72
Na
0.000
2.544
-220.649
-1.897
Au
72
Mg
0.000
2.384
-219.792
-1.261
AlAu
72
0.000
2.395
-221.476
-2.655
Au
72
Si
0.000
2.136
-222.175
-2.818
Au
72
P
0.000
2.139
-222.119
-1.704
Au
72
S
0.000
2.212
-221.946
-2.475
Au
72
Cl
0.000
2.331
-221.439
-2.669
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