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MATLAB-code
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 51-75 out of 594
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Dipole_val
ads_E
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Username
✕
Maximum force
✕
plane_index
✕
Age
✕
Maximum stress
✕
ads_site
✕
Calculator
✕
51
Au
54
P
-0.002
hecc
0.004
100
15M
0.011
0t
vasp
52
Au
54
S
-0.000
hecc
0.009
100
15M
0.011
0t
vasp
53
Au
54
Cl
-0.000
hecc
0.008
100
15M
0.010
0t
vasp
54
Au
54
Ar
0.000
hecc
0.005
100
15M
0.011
0t
vasp
55
Au
72
H
0.000
hecc
0.010
110
15M
0.013
2f
vasp
56
Au
72
He
0.000
hecc
0.008
110
15M
0.013
2f
vasp
57
Au
72
Li
-0.000
hecc
0.010
110
15M
0.014
2f
vasp
58
Au
72
Be
0.000
hecc
0.007
110
15M
0.014
2f
vasp
59
Au
72
B
0.000
hecc
0.009
110
15M
0.014
2f
vasp
60
Au
72
C
-0.000
hecc
0.009
110
15M
0.013
2f
vasp
61
Au
72
N
0.000
hecc
0.007
110
15M
0.013
2f
vasp
62
Au
72
O
-0.000
hecc
0.008
110
15M
0.013
2f
vasp
63
Au
72
F
-0.000
hecc
0.010
110
15M
0.013
2f
vasp
64
Au
72
Ne
0.000
hecc
0.008
110
15M
0.013
2f
vasp
65
Au
72
Na
0.000
hecc
0.006
110
15M
0.014
2f
vasp
66
Au
72
Mg
-0.000
hecc
0.005
110
15M
0.014
2f
vasp
67
AlAu
72
-0.000
hecc
0.005
110
15M
0.013
2f
vasp
68
Au
72
Si
0.000
hecc
0.007
110
15M
0.013
2f
vasp
69
Au
72
P
-0.000
hecc
0.009
110
15M
0.013
2f
vasp
70
Au
72
S
0.000
hecc
0.005
110
15M
0.013
2f
vasp
71
Au
72
Cl
0.000
hecc
0.010
110
15M
0.013
2f
vasp
72
Au
72
Ar
0.000
hecc
0.007
110
15M
0.013
2f
vasp
73
Au
72
H
0.000
hecc
0.009
110
15M
0.013
3b
vasp
74
Au
72
He
-0.000
hecc
0.010
110
15M
0.013
3b
vasp
75
Au
72
Li
0.000
hecc
0.010
110
15M
0.014
3b
vasp
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