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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 1-8 out of 8
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
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)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Charge
✕
Dipole_val
✕
Username
✕
distance
✕
atom_E
✕
Maximum force
✕
Volume
✕
1
Au
54
H
0.000
0.000
-0.123
hecc
0.464
-1.117
0.008
2654.442
2
Au
54
He
0.000
0.000
-0.011
hecc
3.597
0.002
0.006
2654.442
3
Au
54
Li
-0.000
0.000
-2.696
hecc
1.620
-0.299
0.008
2654.442
4
Au
54
Be
0.000
0.000
-0.238
hecc
0.461
-0.039
0.008
2654.442
5
Au
54
B
0.000
0.000
-0.022
hecc
0.094
-0.349
0.008
2654.442
6
Au
54
C
-0.000
0.000
0.044
hecc
0.055
-1.248
0.009
2654.442
7
Au
54
N
-0.000
0.000
0.360
hecc
0.748
-3.124
0.008
2654.442
8
Au
54
O
0.000
0.000
0.594
hecc
0.843
-1.533
0.009
2654.442
9
Au
54
F
0.000
0.000
1.029
hecc
1.259
-0.424
0.005
2654.442
10
Au
54
Ne
0.000
0.000
-0.012
hecc
3.424
-0.013
0.010
2654.442
11
Au
54
Na
-0.000
0.000
-4.669
hecc
2.111
-0.225
0.005
2654.442
12
Au
54
Mg
0.000
0.000
-2.555
hecc
1.410
-0.004
0.010
2654.442
13
AlAu
54
-0.000
0.000
-0.805
hecc
0.934
-0.295
0.010
2654.442
14
Au
54
Si
-0.000
0.000
-0.276
hecc
0.866
-0.830
0.006
2654.442
15
Au
54
P
0.000
0.000
0.008
hecc
1.150
-1.888
0.006
2654.442
16
Au
54
S
0.000
0.000
0.191
hecc
1.251
-0.945
0.007
2654.442
17
Au
54
Cl
0.000
0.000
0.752
hecc
1.721
-0.243
0.010
2654.442
18
Au
54
Ar
-0.000
0.000
-0.077
hecc
3.651
-0.025
0.006
2654.442
19
Au
54
H
0.000
0.000
-0.004
hecc
0.885
-1.117
0.010
2654.442
20
Au
54
He
-0.000
0.000
-0.017
hecc
3.568
0.002
0.009
2654.442
21
Au
54
Li
0.000
0.000
-3.955
hecc
1.954
-0.299
0.009
2654.442
22
Au
54
Be
-0.000
0.000
-1.093
hecc
1.213
-0.039
0.009
2654.442
23
Au
54
B
-0.000
0.000
-0.008
hecc
0.861
-0.349
0.009
2654.442
24
Au
54
C
0.000
0.000
0.475
hecc
1.062
-1.248
0.006
2654.442
25
Au
54
N
0.000
0.000
0.930
hecc
1.146
-3.124
0.010
2654.442
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