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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 1-25 out of 594
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Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Mass
✕
Username
✕
plane_index
✕
ads_E
✕
1
Au
54
H
15M
10637.203
hecc
100
-1.889
2
Au
54
He
15M
10640.197
hecc
100
-0.007
3
Au
54
Li
15M
10643.135
hecc
100
-2.868
4
Au
54
Be
15M
10645.207
hecc
100
-4.044
5
Au
54
B
15M
10647.005
hecc
100
-5.643
6
Au
54
C
15M
10648.206
hecc
100
-4.895
7
Au
54
N
15M
10650.202
hecc
100
-2.390
8
Au
54
O
15M
10652.194
hecc
100
-3.329
9
Au
54
F
15M
10655.193
hecc
100
-3.208
10
Au
54
Ne
15M
10656.374
hecc
100
-0.009
11
Au
54
Na
15M
10659.184
hecc
100
-2.363
12
Au
54
Mg
15M
10660.500
hecc
100
-2.441
13
AlAu
54
15M
10663.176
hecc
100
-4.253
14
Au
54
Si
15M
10664.280
hecc
100
-5.051
15
Au
54
P
15M
10667.168
hecc
100
-4.079
16
Au
54
S
15M
10668.255
hecc
100
-3.898
17
Au
54
Cl
15M
10671.645
hecc
100
-2.562
18
Au
54
Ar
15M
10676.143
hecc
100
-0.005
19
Au
54
H
15M
10637.203
hecc
100
-2.247
20
Au
54
He
15M
10640.197
hecc
100
-0.007
21
Au
54
Li
15M
10643.135
hecc
100
-2.541
22
Au
54
Be
15M
10645.207
hecc
100
-2.713
23
Au
54
B
15M
10647.005
hecc
100
-4.341
24
Au
54
C
15M
10648.206
hecc
100
-4.185
25
Au
54
N
15M
10650.202
hecc
100
-2.172
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