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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
↓
ID
✕
Formula
✕
str_E
✕
Maximum force
✕
Calculator
✕
26
Au
54
O
-169.953
0.008
vasp
27
Au
54
F
-168.878
0.007
vasp
28
Au
54
Ne
-165.084
0.009
vasp
29
Au
54
Na
-167.438
0.007
vasp
30
Au
54
Mg
-166.817
0.010
vasp
31
AlAu
54
-168.662
0.010
vasp
32
Au
54
Si
-169.936
0.004
vasp
33
Au
54
P
-170.059
0.009
vasp
34
Au
54
S
-169.436
0.005
vasp
35
Au
54
Cl
-168.055
0.005
vasp
36
Au
54
Ar
-165.093
0.008
vasp
37
Au
54
H
-168.134
0.009
vasp
38
Au
54
He
-165.067
0.008
vasp
39
Au
54
Li
-167.627
0.005
vasp
40
Au
54
Be
-166.735
0.007
vasp
41
Au
54
B
-168.412
0.007
vasp
42
Au
54
C
-169.007
0.010
vasp
43
Au
54
N
-168.955
0.005
vasp
44
Au
54
O
-168.874
0.009
vasp
45
Au
54
F
-168.510
0.008
vasp
46
Au
54
Ne
-165.081
0.007
vasp
47
Au
54
Na
-167.240
0.008
vasp
48
Au
54
Mg
-166.341
0.010
vasp
49
AlAu
54
-168.104
0.008
vasp
50
Au
54
Si
-168.778
0.007
vasp
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