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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)
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
✕
distance
✕
176
Au
45
Si
-0.472
1.508
177
Au
45
P
-0.038
1.416
178
Au
45
S
0.251
1.463
179
Au
45
Cl
0.557
1.883
180
Au
45
Ar
-0.084
3.705
181
Au
45
H
0.000
1.599
182
Au
45
He
-0.020
3.653
183
Au
45
Li
-4.589
2.153
184
Au
45
Be
-1.616
2.000
185
Au
45
B
-0.077
1.953
186
Au
45
C
0.556
1.857
187
Au
45
N
1.369
1.862
188
Au
45
O
2.145
1.917
189
Au
45
F
2.358
2.067
190
Au
45
Ne
-0.014
3.687
191
Au
45
Na
-5.688
2.444
192
Au
45
Mg
-3.278
2.244
193
AlAu
45
-1.925
2.365
194
Au
45
Si
-1.123
2.020
195
Au
45
P
-0.007
2.051
196
Au
45
S
1.375
2.248
197
Au
45
Cl
1.942
2.371
198
Au
45
Ar
-0.093
3.749
199
Ag
54
H
-0.074
0.464
200
Ag
54
He
-0.020
3.629
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