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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
atom_E
✕
str_E
✕
26
Au
54
O
13M
0.008
-1.533
-169.953
27
Au
54
F
13M
0.007
-0.424
-168.878
28
Au
54
Ne
13M
0.009
-0.013
-165.084
29
Au
54
Na
13M
0.007
-0.225
-167.438
30
Au
54
Mg
13M
0.010
-0.004
-166.817
31
AlAu
54
13M
0.010
-0.295
-168.662
32
Au
54
Si
13M
0.004
-0.830
-169.936
33
Au
54
P
13M
0.009
-1.888
-170.059
34
Au
54
S
13M
0.005
-0.945
-169.436
35
Au
54
Cl
13M
0.005
-0.243
-168.055
36
Au
54
Ar
13M
0.008
-0.025
-165.093
37
Au
54
H
13M
0.009
-1.117
-168.134
38
Au
54
He
13M
0.008
0.002
-165.067
39
Au
54
Li
13M
0.005
-0.299
-167.627
40
Au
54
Be
13M
0.007
-0.039
-166.735
41
Au
54
B
13M
0.007
-0.349
-168.412
42
Au
54
C
13M
0.010
-1.248
-169.007
43
Au
54
N
13M
0.005
-3.124
-168.955
44
Au
54
O
13M
0.009
-1.533
-168.874
45
Au
54
F
13M
0.008
-0.424
-168.510
46
Au
54
Ne
13M
0.007
-0.013
-165.081
47
Au
54
Na
13M
0.008
-0.225
-167.240
48
Au
54
Mg
13M
0.010
-0.004
-166.341
49
AlAu
54
13M
0.008
-0.295
-168.104
50
Au
54
Si
13M
0.007
-0.830
-168.778
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