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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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Mass
✕
Charge
✕
distance
✕
1
Au
54
H
hecc
10637.203
0.000
0.464
2
Au
54
He
hecc
10640.197
0.000
3.597
3
Au
54
Li
hecc
10643.135
0.000
1.620
4
Au
54
Be
hecc
10645.207
0.000
0.461
5
Au
54
B
hecc
10647.005
0.000
0.094
6
Au
54
C
hecc
10648.206
0.000
0.055
7
Au
54
N
hecc
10650.202
0.000
0.748
8
Au
54
O
hecc
10652.194
0.000
0.843
9
Au
54
F
hecc
10655.193
0.000
1.259
10
Au
54
Ne
hecc
10656.374
0.000
3.424
11
Au
54
Na
hecc
10659.184
0.000
2.111
12
Au
54
Mg
hecc
10660.500
0.000
1.410
13
AlAu
54
hecc
10663.176
0.000
0.934
14
Au
54
Si
hecc
10664.280
0.000
0.866
15
Au
54
P
hecc
10667.168
0.000
1.150
16
Au
54
S
hecc
10668.255
0.000
1.251
17
Au
54
Cl
hecc
10671.645
0.000
1.721
18
Au
54
Ar
hecc
10676.143
0.000
3.651
19
Au
54
H
hecc
10637.203
0.000
0.885
20
Au
54
He
hecc
10640.197
0.000
3.568
21
Au
54
Li
hecc
10643.135
0.000
1.954
22
Au
54
Be
hecc
10645.207
0.000
1.213
23
Au
54
B
hecc
10647.005
0.000
0.861
24
Au
54
C
hecc
10648.206
0.000
1.062
25
Au
54
N
hecc
10650.202
0.000
1.146
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