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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 101-125 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
Formula
✕
Number of atoms
✕
atom_E
✕
Au
72
Na
73
-0.225
Au
72
Mg
73
-0.004
AlAu
72
73
-0.295
Au
72
Si
73
-0.830
Au
72
P
73
-1.888
Au
72
S
73
-0.945
Au
72
Cl
73
-0.243
Au
72
Ar
73
-0.025
Au
72
H
73
-1.117
Au
72
He
73
0.002
Au
72
Li
73
-0.299
Au
72
Be
73
-0.039
Au
72
B
73
-0.349
Au
72
C
73
-1.248
Au
72
N
73
-3.124
Au
72
O
73
-1.533
Au
72
F
73
-0.424
Au
72
Ne
73
-0.013
Au
72
Na
73
-0.225
Au
72
Mg
73
-0.004
AlAu
72
73
-0.295
Au
72
Si
73
-0.830
Au
72
P
73
-1.888
Au
72
S
73
-0.945
Au
72
Cl
73
-0.243
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