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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_E
ads_site
Time since creation (age)
atom_E
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Charge
✕
str_E
✕
Maximum stress
✕
Volume
✕
26
Au
54
O
vasp
0.000
-169.953
0.011
2654.442
27
Au
54
F
vasp
0.000
-168.878
0.011
2654.442
28
Au
54
Ne
vasp
0.000
-165.084
0.011
2654.442
29
Au
54
Na
vasp
0.000
-167.438
0.011
2654.442
30
Au
54
Mg
vasp
0.000
-166.817
0.012
2654.442
31
AlAu
54
vasp
0.000
-168.662
0.012
2654.442
32
Au
54
Si
vasp
0.000
-169.936
0.012
2654.442
33
Au
54
P
vasp
0.000
-170.059
0.011
2654.442
34
Au
54
S
vasp
0.000
-169.436
0.011
2654.442
35
Au
54
Cl
vasp
0.000
-168.055
0.011
2654.442
36
Au
54
Ar
vasp
0.000
-165.093
0.011
2654.442
37
Au
54
H
vasp
0.000
-168.134
0.011
2654.442
38
Au
54
He
vasp
0.000
-165.067
0.011
2654.442
39
Au
54
Li
vasp
0.000
-167.627
0.011
2654.442
40
Au
54
Be
vasp
0.000
-166.735
0.011
2654.442
41
Au
54
B
vasp
0.000
-168.412
0.011
2654.442
42
Au
54
C
vasp
0.000
-169.007
0.011
2654.442
43
Au
54
N
vasp
0.000
-168.955
0.011
2654.442
44
Au
54
O
vasp
0.000
-168.874
0.010
2654.442
45
Au
54
F
vasp
0.000
-168.510
0.010
2654.442
46
Au
54
Ne
vasp
0.000
-165.081
0.011
2654.442
47
Au
54
Na
vasp
0.000
-167.240
0.011
2654.442
48
Au
54
Mg
vasp
0.000
-166.341
0.011
2654.442
49
AlAu
54
vasp
0.000
-168.104
0.011
2654.442
50
Au
54
Si
vasp
0.000
-168.778
0.011
2654.442
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