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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 176-200 out of 594
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ads_E
ads_site
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
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
176
Au
45
Si
-0.472
177
Au
45
P
-0.038
178
Au
45
S
0.251
179
Au
45
Cl
0.557
180
Au
45
Ar
-0.084
181
Au
45
H
0.000
182
Au
45
He
-0.020
183
Au
45
Li
-4.589
184
Au
45
Be
-1.616
185
Au
45
B
-0.077
186
Au
45
C
0.556
187
Au
45
N
1.369
188
Au
45
O
2.145
189
Au
45
F
2.358
190
Au
45
Ne
-0.014
191
Au
45
Na
-5.688
192
Au
45
Mg
-3.278
193
AlAu
45
-1.925
194
Au
45
Si
-1.123
195
Au
45
P
-0.007
196
Au
45
S
1.375
197
Au
45
Cl
1.942
198
Au
45
Ar
-0.093
199
Ag
54
H
-0.074
200
Ag
54
He
-0.020
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