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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 151-175 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
151
Au
45
N
0.000
2322.637
152
Au
45
O
0.000
2322.637
153
Au
45
F
0.000
2322.637
154
Au
45
Ne
0.000
2322.637
155
Au
45
Na
0.000
2322.637
156
Au
45
Mg
0.000
2322.637
157
AlAu
45
0.000
2322.637
158
Au
45
Si
0.000
2322.637
159
Au
45
P
0.000
2322.637
160
Au
45
S
0.000
2322.637
161
Au
45
Cl
0.000
2322.637
162
Au
45
Ar
0.000
2322.637
163
Au
45
H
0.000
2322.637
164
Au
45
He
0.000
2322.637
165
Au
45
Li
0.000
2322.637
166
Au
45
Be
0.000
2322.637
167
Au
45
B
0.000
2322.637
168
Au
45
C
0.000
2322.637
169
Au
45
N
0.000
2322.637
170
Au
45
O
0.000
2322.637
171
Au
45
F
0.000
2322.637
172
Au
45
Ne
0.000
2322.637
173
Au
45
Na
0.000
2322.637
174
Au
45
Mg
0.000
2322.637
175
AlAu
45
0.000
2322.637
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