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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 176-8 out of 8
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
slab_E
✕
ads_site
✕
176
Au
45
Si
hecc
-138.685
1b
177
Au
45
P
hecc
-138.685
1b
178
Au
45
S
hecc
-138.685
1b
179
Au
45
Cl
hecc
-138.685
1b
180
Au
45
Ar
hecc
-138.685
1b
181
Au
45
H
hecc
-138.685
0t
182
Au
45
He
hecc
-138.685
0t
183
Au
45
Li
hecc
-138.685
0t
184
Au
45
Be
hecc
-138.685
0t
185
Au
45
B
hecc
-138.685
0t
186
Au
45
C
hecc
-138.685
0t
187
Au
45
N
hecc
-138.685
0t
188
Au
45
O
hecc
-138.685
0t
189
Au
45
F
hecc
-138.685
0t
190
Au
45
Ne
hecc
-138.685
0t
191
Au
45
Na
hecc
-138.685
0t
192
Au
45
Mg
hecc
-138.685
0t
193
AlAu
45
hecc
-138.685
0t
194
Au
45
Si
hecc
-138.685
0t
195
Au
45
P
hecc
-138.685
0t
196
Au
45
S
hecc
-138.685
0t
197
Au
45
Cl
hecc
-138.685
0t
198
Au
45
Ar
hecc
-138.685
0t
199
Ag
54
H
hecc
-138.956
2f
200
Ag
54
He
hecc
-138.956
2f
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