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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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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
ads_E
✕
51
Au
54
P
0.133
-1.663
52
Au
54
S
1.591
-2.279
53
Au
54
Cl
2.287
-2.402
54
Au
54
Ar
-0.102
-0.003
55
Au
72
H
-0.181
-1.683
56
Au
72
He
-0.016
-0.005
57
Au
72
Li
-1.996
-2.954
58
Au
72
Be
-0.158
-3.785
59
Au
72
B
0.170
-5.089
60
Au
72
C
0.284
-4.383
61
Au
72
N
0.438
-2.009
62
Au
72
O
0.578
-2.954
63
Au
72
F
1.101
-3.008
64
Au
72
Ne
-0.007
-0.008
65
Au
72
Na
-3.683
-2.503
66
Au
72
Mg
-1.984
-2.706
67
AlAu
72
-0.572
-4.343
68
Au
72
Si
-0.022
-4.977
69
Au
72
P
0.189
-3.831
70
Au
72
S
0.303
-3.509
71
Au
72
Cl
1.191
-2.405
72
Au
72
Ar
-0.072
-0.002
73
Au
72
H
-0.028
-1.957
74
Au
72
He
-0.021
-0.005
75
Au
72
Li
-2.222
-2.846
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