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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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Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
distance
✕
Age
✕
str_E
✕
PBC
✕
Number of atoms
✕
ads_E
✕
Maximum force
✕
26
Au
54
O
1.207
15M
-169.953
TTT
55
-3.356
0.008
27
Au
54
F
1.450
15M
-168.878
TTT
55
-3.390
0.007
28
Au
54
Ne
3.533
15M
-165.084
TTT
55
-0.008
0.009
29
Au
54
Na
2.311
15M
-167.438
TTT
55
-2.150
0.007
30
Au
54
Mg
1.912
15M
-166.817
TTT
55
-1.750
0.010
31
AlAu
54
1.789
15M
-168.662
TTT
55
-3.303
0.010
32
Au
54
Si
1.628
15M
-169.936
TTT
55
-4.042
0.004
33
Au
54
P
1.558
15M
-170.059
TTT
55
-3.107
0.009
34
Au
54
S
1.610
15M
-169.436
TTT
55
-3.427
0.005
35
Au
54
Cl
1.850
15M
-168.055
TTT
55
-2.748
0.005
36
Au
54
Ar
3.651
15M
-165.093
TTT
55
-0.004
0.008
37
Au
54
H
1.595
15M
-168.134
TTT
55
-1.953
0.009
38
Au
54
He
3.705
15M
-165.067
TTT
55
-0.005
0.008
39
Au
54
Li
2.190
15M
-167.627
TTT
55
-2.265
0.005
40
Au
54
Be
2.075
15M
-166.735
TTT
55
-1.631
0.007
41
Au
54
B
1.936
15M
-168.412
TTT
55
-2.999
0.007
42
Au
54
C
1.843
15M
-169.007
TTT
55
-2.695
0.010
43
Au
54
N
1.846
15M
-168.955
TTT
55
-0.767
0.005
44
Au
54
O
1.899
15M
-168.874
TTT
55
-2.278
0.009
45
Au
54
F
2.054
15M
-168.510
TTT
55
-3.022
0.008
46
Au
54
Ne
3.612
15M
-165.081
TTT
55
-0.004
0.007
47
Au
54
Na
2.484
15M
-167.240
TTT
55
-1.952
0.008
48
Au
54
Mg
2.361
15M
-166.341
TTT
55
-1.273
0.010
49
AlAu
54
2.346
15M
-168.104
TTT
55
-2.745
0.008
50
Au
54
Si
2.049
15M
-168.778
TTT
55
-2.884
0.007
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