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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 51-8 out of 8
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Dipole_val
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
atom_E
✕
str_E
✕
ads_E
✕
51
Au
54
P
13M
0.004
-1.888
-168.614
-1.663
52
Au
54
S
13M
0.009
-0.945
-168.287
-2.279
53
Au
54
Cl
13M
0.008
-0.243
-167.708
-2.402
54
Au
54
Ar
13M
0.005
-0.025
-165.092
-0.003
55
Au
72
H
13M
0.010
-1.117
-221.327
-1.683
56
Au
72
He
13M
0.008
0.002
-218.530
-0.005
57
Au
72
Li
13M
0.010
-0.299
-221.779
-2.954
58
Au
72
Be
13M
0.007
-0.039
-222.351
-3.785
59
Au
72
B
13M
0.009
-0.349
-223.965
-5.089
60
Au
72
C
13M
0.009
-1.248
-224.158
-4.383
61
Au
72
N
13M
0.007
-3.124
-223.660
-2.009
62
Au
72
O
13M
0.008
-1.533
-223.013
-2.954
63
Au
72
F
13M
0.010
-0.424
-221.958
-3.008
64
Au
72
Ne
13M
0.008
-0.013
-218.548
-0.008
65
Au
72
Na
13M
0.006
-0.225
-221.255
-2.503
66
Au
72
Mg
13M
0.005
-0.004
-221.237
-2.706
67
AlAu
72
13M
0.005
-0.295
-223.165
-4.343
68
Au
72
Si
13M
0.007
-0.830
-224.334
-4.977
69
Au
72
P
13M
0.009
-1.888
-224.246
-3.831
70
Au
72
S
13M
0.005
-0.945
-222.981
-3.509
71
Au
72
Cl
13M
0.010
-0.243
-221.174
-2.405
72
Au
72
Ar
13M
0.007
-0.025
-218.555
-0.002
73
Au
72
H
13M
0.009
-1.117
-221.601
-1.957
74
Au
72
He
13M
0.010
0.002
-218.530
-0.005
75
Au
72
Li
13M
0.010
-0.299
-221.672
-2.846
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