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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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last_column file
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Dipole_val
ads_E
atom_E
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)
Rows: 25
10
25
50
100
200
Formula
✕
ads_site
✕
Number of atoms
✕
Energy
✕
Volume
✕
Age
✕
str_E
✕
Au
54
H
2f
55
-168.070
2654.442
15M
-168.070
Au
54
He
2f
55
-165.069
2654.442
15M
-165.069
Au
54
Li
2f
55
-168.230
2654.442
15M
-168.230
Au
54
Be
2f
55
-169.147
2654.442
15M
-169.147
Au
54
B
2f
55
-171.055
2654.442
15M
-171.055
Au
54
C
2f
55
-171.207
2654.442
15M
-171.207
Au
54
N
2f
55
-170.577
2654.442
15M
-170.577
Au
54
O
2f
55
-169.926
2654.442
15M
-169.926
Au
54
F
2f
55
-168.695
2654.442
15M
-168.695
Au
54
Ne
2f
55
-165.085
2654.442
15M
-165.085
Au
54
Na
2f
55
-167.652
2654.442
15M
-167.652
Au
54
Mg
2f
55
-167.509
2654.442
15M
-167.509
AlAu
54
2f
55
-169.611
2654.442
15M
-169.611
Au
54
Si
2f
55
-170.944
2654.442
15M
-170.944
Au
54
P
2f
55
-171.031
2654.442
15M
-171.031
Au
54
S
2f
55
-169.906
2654.442
15M
-169.906
Au
54
Cl
2f
55
-167.868
2654.442
15M
-167.868
Au
54
Ar
2f
55
-165.095
2654.442
15M
-165.095
Au
54
H
1b
55
-168.428
2654.442
15M
-168.428
Au
54
He
1b
55
-165.069
2654.442
15M
-165.069
Au
54
Li
1b
55
-167.904
2654.442
15M
-167.904
Au
54
Be
1b
55
-167.816
2654.442
15M
-167.816
Au
54
B
1b
55
-169.754
2654.442
15M
-169.754
Au
54
C
1b
55
-170.497
2654.442
15M
-170.497
Au
54
N
1b
55
-170.360
2654.442
15M
-170.360
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