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MATLAB-code
ASE database
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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
index
layer_distance
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-17 out of 17
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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
Total energy (energy)
Maximum force (fmax)
index
layer_distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 200
10
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100
200
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ID
✕
Formula
✕
adsorption_surface_energy
✕
1
Cu
48
N
-169.214
2
Cu
48
N
-169.214
3
Cu
48
N
-169.214
4
Cu
48
F
-169.214
5
Cu
48
F
-169.214
6
Cu
48
F
-169.214
7
Cu
48
O
-169.214
8
Cu
48
O
-169.214
9
Cu
48
O
-169.214
10
Cu
48
B
-169.214
11
Cu
48
B
-169.214
12
Cu
48
B
-169.214
13
Cu
48
C
-169.214
14
Cu
48
C
-169.214
15
Cu
48
C
-169.214
16
Cu
48
N
-164.302
17
Cu
48
N
-164.302
18
Cu
48
N
-164.302
19
Cu
48
N
-164.302
20
Cu
48
F
-164.302
21
Cu
48
F
-164.302
22
Cu
48
F
-164.302
23
Cu
48
F
-164.302
24
Cu
48
O
-164.302
25
Cu
48
O
-164.302
26
Cu
48
O
-164.302
27
Cu
48
O
-164.302
28
Cu
48
O
-164.302
29
Cu
48
B
-164.302
30
Cu
48
B
-164.302
31
Cu
48
B
-164.302
32
Cu
48
B
-164.302
33
Cu
48
C
-164.302
34
Cu
48
C
-164.302
35
Cu
48
C
-164.302
36
Cu
48
N
-171.516
37
Cu
48
N
-171.516
38
Cu
48
F
-171.516
39
Cu
48
F
-171.516
40
Cu
48
F
-171.516
41
Cu
48
O
-171.516
42
Cu
48
O
-171.516
43
Cu
48
B
-171.516
44
Cu
48
B
-171.516
45
Cu
48
C
-171.516
46
Cu
48
C
-171.516
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