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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 26-50 out of 594
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Dipole_val
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
str_E
✕
ads_E
✕
Age
✕
Maximum force
✕
distance
✕
atom_E
✕
26
Au
54
O
hecc
-169.953
-3.356
15M
0.008
1.207
-1.533
27
Au
54
F
hecc
-168.878
-3.390
15M
0.007
1.450
-0.424
28
Au
54
Ne
hecc
-165.084
-0.008
15M
0.009
3.533
-0.013
29
Au
54
Na
hecc
-167.438
-2.150
15M
0.007
2.311
-0.225
30
Au
54
Mg
hecc
-166.817
-1.750
15M
0.010
1.912
-0.004
31
AlAu
54
hecc
-168.662
-3.303
15M
0.010
1.789
-0.295
32
Au
54
Si
hecc
-169.936
-4.042
15M
0.004
1.628
-0.830
33
Au
54
P
hecc
-170.059
-3.107
15M
0.009
1.558
-1.888
34
Au
54
S
hecc
-169.436
-3.427
15M
0.005
1.610
-0.945
35
Au
54
Cl
hecc
-168.055
-2.748
15M
0.005
1.850
-0.243
36
Au
54
Ar
hecc
-165.093
-0.004
15M
0.008
3.651
-0.025
37
Au
54
H
hecc
-168.134
-1.953
15M
0.009
1.595
-1.117
38
Au
54
He
hecc
-165.067
-0.005
15M
0.008
3.705
0.002
39
Au
54
Li
hecc
-167.627
-2.265
15M
0.005
2.190
-0.299
40
Au
54
Be
hecc
-166.735
-1.631
15M
0.007
2.075
-0.039
41
Au
54
B
hecc
-168.412
-2.999
15M
0.007
1.936
-0.349
42
Au
54
C
hecc
-169.007
-2.695
15M
0.010
1.843
-1.248
43
Au
54
N
hecc
-168.955
-0.767
15M
0.005
1.846
-3.124
44
Au
54
O
hecc
-168.874
-2.278
15M
0.009
1.899
-1.533
45
Au
54
F
hecc
-168.510
-3.022
15M
0.008
2.054
-0.424
46
Au
54
Ne
hecc
-165.081
-0.004
15M
0.007
3.612
-0.013
47
Au
54
Na
hecc
-167.240
-1.952
15M
0.008
2.484
-0.225
48
Au
54
Mg
hecc
-166.341
-1.273
15M
0.010
2.361
-0.004
49
AlAu
54
hecc
-168.104
-2.745
15M
0.008
2.346
-0.295
50
Au
54
Si
hecc
-168.778
-2.884
15M
0.007
2.049
-0.830
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