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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 26-8 out of 8
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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
str_E
✕
ads_E
✕
Charge
✕
26
Au
54
O
1.316
-169.953
-3.356
0.000
27
Au
54
F
1.353
-168.878
-3.390
0.000
28
Au
54
Ne
-0.015
-165.084
-0.008
0.000
29
Au
54
Na
-5.551
-167.438
-2.150
0.000
30
Au
54
Mg
-3.232
-166.817
-1.750
0.000
31
AlAu
54
-1.327
-168.662
-3.303
0.000
32
Au
54
Si
-0.547
-169.936
-4.042
0.000
33
Au
54
P
0.123
-170.059
-3.107
0.000
34
Au
54
S
0.877
-169.436
-3.427
0.000
35
Au
54
Cl
0.954
-168.055
-2.748
0.000
36
Au
54
Ar
-0.099
-165.093
-0.004
0.000
37
Au
54
H
0.155
-168.134
-1.953
0.000
38
Au
54
He
-0.015
-165.067
-0.005
0.000
39
Au
54
Li
-5.047
-167.627
-2.265
0.000
40
Au
54
Be
-1.560
-166.735
-1.631
0.000
41
Au
54
B
0.021
-168.412
-2.999
0.000
42
Au
54
C
0.691
-169.007
-2.695
0.000
43
Au
54
N
1.558
-168.955
-0.767
0.000
44
Au
54
O
2.393
-168.874
-2.278
0.000
45
Au
54
F
2.726
-168.510
-3.022
0.000
46
Au
54
Ne
-0.019
-165.081
-0.004
0.000
47
Au
54
Na
-6.299
-167.240
-1.952
0.000
48
Au
54
Mg
-3.297
-166.341
-1.273
0.000
49
AlAu
54
-2.036
-168.104
-2.745
0.000
50
Au
54
Si
-1.163
-168.778
-2.884
0.000
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