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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 51-31 out of 31
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Maximum stress
✕
Magnetic moment
✕
Dipole_val
✕
PBC
✕
Maximum force
✕
51
Au
54
P
hecc
0.011
-0.002
0.133
TTT
0.004
52
Au
54
S
hecc
0.011
-0.000
1.591
TTT
0.009
53
Au
54
Cl
hecc
0.010
-0.000
2.287
TTT
0.008
54
Au
54
Ar
hecc
0.011
0.000
-0.102
TTT
0.005
55
Au
72
H
hecc
0.013
0.000
-0.181
TTT
0.010
56
Au
72
He
hecc
0.013
0.000
-0.016
TTT
0.008
57
Au
72
Li
hecc
0.014
-0.000
-1.996
TTT
0.010
58
Au
72
Be
hecc
0.014
0.000
-0.158
TTT
0.007
59
Au
72
B
hecc
0.014
0.000
0.170
TTT
0.009
60
Au
72
C
hecc
0.013
-0.000
0.284
TTT
0.009
61
Au
72
N
hecc
0.013
0.000
0.438
TTT
0.007
62
Au
72
O
hecc
0.013
-0.000
0.578
TTT
0.008
63
Au
72
F
hecc
0.013
-0.000
1.101
TTT
0.010
64
Au
72
Ne
hecc
0.013
0.000
-0.007
TTT
0.008
65
Au
72
Na
hecc
0.014
0.000
-3.683
TTT
0.006
66
Au
72
Mg
hecc
0.014
-0.000
-1.984
TTT
0.005
67
AlAu
72
hecc
0.013
-0.000
-0.572
TTT
0.005
68
Au
72
Si
hecc
0.013
0.000
-0.022
TTT
0.007
69
Au
72
P
hecc
0.013
-0.000
0.189
TTT
0.009
70
Au
72
S
hecc
0.013
0.000
0.303
TTT
0.005
71
Au
72
Cl
hecc
0.013
0.000
1.191
TTT
0.010
72
Au
72
Ar
hecc
0.013
0.000
-0.072
TTT
0.007
73
Au
72
H
hecc
0.013
0.000
-0.028
TTT
0.009
74
Au
72
He
hecc
0.013
-0.000
-0.021
TTT
0.010
75
Au
72
Li
hecc
0.014
0.000
-2.222
TTT
0.010
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