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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 1-8 out of 8
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VASP file
last_column file
Convex Diagram
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Dipole_val
ads_E
ads_site
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
plane_index
✕
PBC
✕
str_E
✕
Mass
✕
Age
✕
slab_E
✕
1
Au
54
H
vasp
100
TTT
-168.070
10637.203
15M
-165.064
2
Au
54
He
vasp
100
TTT
-165.069
10640.197
15M
-165.064
3
Au
54
Li
vasp
100
TTT
-168.230
10643.135
15M
-165.064
4
Au
54
Be
vasp
100
TTT
-169.147
10645.207
15M
-165.064
5
Au
54
B
vasp
100
TTT
-171.055
10647.005
15M
-165.064
6
Au
54
C
vasp
100
TTT
-171.207
10648.206
15M
-165.064
7
Au
54
N
vasp
100
TTT
-170.577
10650.202
15M
-165.064
8
Au
54
O
vasp
100
TTT
-169.926
10652.194
15M
-165.064
9
Au
54
F
vasp
100
TTT
-168.695
10655.193
15M
-165.064
10
Au
54
Ne
vasp
100
TTT
-165.085
10656.374
15M
-165.064
11
Au
54
Na
vasp
100
TTT
-167.652
10659.184
15M
-165.064
12
Au
54
Mg
vasp
100
TTT
-167.509
10660.500
15M
-165.064
13
AlAu
54
vasp
100
TTT
-169.611
10663.176
15M
-165.064
14
Au
54
Si
vasp
100
TTT
-170.944
10664.280
15M
-165.064
15
Au
54
P
vasp
100
TTT
-171.031
10667.168
15M
-165.064
16
Au
54
S
vasp
100
TTT
-169.906
10668.255
15M
-165.064
17
Au
54
Cl
vasp
100
TTT
-167.868
10671.645
15M
-165.064
18
Au
54
Ar
vasp
100
TTT
-165.095
10676.143
15M
-165.064
19
Au
54
H
vasp
100
TTT
-168.428
10637.203
15M
-165.064
20
Au
54
He
vasp
100
TTT
-165.069
10640.197
15M
-165.064
21
Au
54
Li
vasp
100
TTT
-167.904
10643.135
15M
-165.064
22
Au
54
Be
vasp
100
TTT
-167.816
10645.207
15M
-165.064
23
Au
54
B
vasp
100
TTT
-169.754
10647.005
15M
-165.064
24
Au
54
C
vasp
100
TTT
-170.497
10648.206
15M
-165.064
25
Au
54
N
vasp
100
TTT
-170.360
10650.202
15M
-165.064
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