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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
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
✕
plane_index
✕
Mass
✕
26
Au
54
O
hecc
-169.953
-3.356
15M
0.008
1.207
-1.533
100
10652.194
27
Au
54
F
hecc
-168.878
-3.390
15M
0.007
1.450
-0.424
100
10655.193
28
Au
54
Ne
hecc
-165.084
-0.008
15M
0.009
3.533
-0.013
100
10656.374
29
Au
54
Na
hecc
-167.438
-2.150
15M
0.007
2.311
-0.225
100
10659.184
30
Au
54
Mg
hecc
-166.817
-1.750
15M
0.010
1.912
-0.004
100
10660.500
31
AlAu
54
hecc
-168.662
-3.303
15M
0.010
1.789
-0.295
100
10663.176
32
Au
54
Si
hecc
-169.936
-4.042
15M
0.004
1.628
-0.830
100
10664.280
33
Au
54
P
hecc
-170.059
-3.107
15M
0.009
1.558
-1.888
100
10667.168
34
Au
54
S
hecc
-169.436
-3.427
15M
0.005
1.610
-0.945
100
10668.255
35
Au
54
Cl
hecc
-168.055
-2.748
15M
0.005
1.850
-0.243
100
10671.645
36
Au
54
Ar
hecc
-165.093
-0.004
15M
0.008
3.651
-0.025
100
10676.143
37
Au
54
H
hecc
-168.134
-1.953
15M
0.009
1.595
-1.117
100
10637.203
38
Au
54
He
hecc
-165.067
-0.005
15M
0.008
3.705
0.002
100
10640.197
39
Au
54
Li
hecc
-167.627
-2.265
15M
0.005
2.190
-0.299
100
10643.135
40
Au
54
Be
hecc
-166.735
-1.631
15M
0.007
2.075
-0.039
100
10645.207
41
Au
54
B
hecc
-168.412
-2.999
15M
0.007
1.936
-0.349
100
10647.005
42
Au
54
C
hecc
-169.007
-2.695
15M
0.010
1.843
-1.248
100
10648.206
43
Au
54
N
hecc
-168.955
-0.767
15M
0.005
1.846
-3.124
100
10650.202
44
Au
54
O
hecc
-168.874
-2.278
15M
0.009
1.899
-1.533
100
10652.194
45
Au
54
F
hecc
-168.510
-3.022
15M
0.008
2.054
-0.424
100
10655.193
46
Au
54
Ne
hecc
-165.081
-0.004
15M
0.007
3.612
-0.013
100
10656.374
47
Au
54
Na
hecc
-167.240
-1.952
15M
0.008
2.484
-0.225
100
10659.184
48
Au
54
Mg
hecc
-166.341
-1.273
15M
0.010
2.361
-0.004
100
10660.500
49
AlAu
54
hecc
-168.104
-2.745
15M
0.008
2.346
-0.295
100
10663.176
50
Au
54
Si
hecc
-168.778
-2.884
15M
0.007
2.049
-0.830
100
10664.280
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