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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 151-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum stress
✕
151
Au
45
N
-144.417
0.012
152
Au
45
O
-143.780
0.011
153
Au
45
F
-142.326
0.012
154
Au
45
Ne
-138.747
0.015
155
Au
45
Na
-141.145
0.015
156
Au
45
Mg
-140.578
0.014
157
AlAu
45
-142.336
0.013
158
Au
45
Si
-143.770
0.013
159
Au
45
P
-144.134
0.012
160
Au
45
S
-143.378
0.011
161
Au
45
Cl
-141.464
0.012
162
Au
45
Ar
-138.748
0.015
163
Au
45
H
-141.898
0.014
164
Au
45
He
-138.730
0.015
165
Au
45
Li
-141.601
0.015
166
Au
45
Be
-141.667
0.014
167
Au
45
B
-143.820
0.011
168
Au
45
C
-144.625
0.012
169
Au
45
N
-144.416
0.012
170
Au
45
O
-143.778
0.011
171
Au
45
F
-142.323
0.012
172
Au
45
Ne
-138.747
0.015
173
Au
45
Na
-141.123
0.015
174
Au
45
Mg
-140.532
0.014
175
AlAu
45
-142.335
0.013
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