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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 1-8 out of 8
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
Mass
✕
Maximum stress
✕
PBC
✕
str_E
✕
Au
54
H
15M
10637.203
0.012
TTT
-168.070
Au
54
He
15M
10640.197
0.011
TTT
-165.069
Au
54
Li
15M
10643.135
0.011
TTT
-168.230
Au
54
Be
15M
10645.207
0.010
TTT
-169.147
Au
54
B
15M
10647.005
0.011
TTT
-171.055
Au
54
C
15M
10648.206
0.011
TTT
-171.207
Au
54
N
15M
10650.202
0.011
TTT
-170.577
Au
54
O
15M
10652.194
0.011
TTT
-169.926
Au
54
F
15M
10655.193
0.011
TTT
-168.695
Au
54
Ne
15M
10656.374
0.011
TTT
-165.085
Au
54
Na
15M
10659.184
0.011
TTT
-167.652
Au
54
Mg
15M
10660.500
0.010
TTT
-167.509
AlAu
54
15M
10663.176
0.010
TTT
-169.611
Au
54
Si
15M
10664.280
0.010
TTT
-170.944
Au
54
P
15M
10667.168
0.011
TTT
-171.031
Au
54
S
15M
10668.255
0.011
TTT
-169.906
Au
54
Cl
15M
10671.645
0.011
TTT
-167.868
Au
54
Ar
15M
10676.143
0.011
TTT
-165.095
Au
54
H
15M
10637.203
0.011
TTT
-168.428
Au
54
He
15M
10640.197
0.011
TTT
-165.069
Au
54
Li
15M
10643.135
0.012
TTT
-167.904
Au
54
Be
15M
10645.207
0.012
TTT
-167.816
Au
54
B
15M
10647.005
0.011
TTT
-169.754
Au
54
C
15M
10648.206
0.011
TTT
-170.497
Au
54
N
15M
10650.202
0.011
TTT
-170.360
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