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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 1-25 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
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Energy
✕
Number of atoms
✕
atom_E
✕
str_E
✕
Au
54
H
-168.070
55
-1.117
-168.070
Au
54
He
-165.069
55
0.002
-165.069
Au
54
Li
-168.230
55
-0.299
-168.230
Au
54
Be
-169.147
55
-0.039
-169.147
Au
54
B
-171.055
55
-0.349
-171.055
Au
54
C
-171.207
55
-1.248
-171.207
Au
54
N
-170.577
55
-3.124
-170.577
Au
54
O
-169.926
55
-1.533
-169.926
Au
54
F
-168.695
55
-0.424
-168.695
Au
54
Ne
-165.085
55
-0.013
-165.085
Au
54
Na
-167.652
55
-0.225
-167.652
Au
54
Mg
-167.509
55
-0.004
-167.509
AlAu
54
-169.611
55
-0.295
-169.611
Au
54
Si
-170.944
55
-0.830
-170.944
Au
54
P
-171.031
55
-1.888
-171.031
Au
54
S
-169.906
55
-0.945
-169.906
Au
54
Cl
-167.868
55
-0.243
-167.868
Au
54
Ar
-165.095
55
-0.025
-165.095
Au
54
H
-168.428
55
-1.117
-168.428
Au
54
He
-165.069
55
0.002
-165.069
Au
54
Li
-167.904
55
-0.299
-167.904
Au
54
Be
-167.816
55
-0.039
-167.816
Au
54
B
-169.754
55
-0.349
-169.754
Au
54
C
-170.497
55
-1.248
-170.497
Au
54
N
-170.360
55
-3.124
-170.360
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