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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 426-8 out of 8
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Username
✕
Magnetic moment
✕
Charge
✕
426
Cu
54
Mg
15M
hecc
-0.000
0.000
427
AlCu
54
15M
hecc
-0.000
0.000
428
Cu
54
Si
15M
hecc
-0.000
0.000
429
Cu
54
P
15M
hecc
-0.000
0.000
430
Cu
54
S
15M
hecc
-0.000
0.000
431
Cu
54
Cl
15M
hecc
0.000
0.000
432
Cu
54
Ar
15M
hecc
0.000
0.000
433
Cu
54
H
15M
hecc
-0.000
0.000
434
Cu
54
He
15M
hecc
-0.000
0.000
435
Cu
54
Li
15M
hecc
-0.000
0.000
436
BeCu
54
15M
hecc
-0.000
0.000
437
Cu
54
B
15M
hecc
-0.000
0.000
438
Cu
54
C
15M
hecc
-0.000
0.000
439
Cu
54
N
15M
hecc
0.000
0.000
440
Cu
54
O
15M
hecc
0.000
0.000
441
Cu
54
F
15M
hecc
-0.000
0.000
442
Cu
54
Ne
15M
hecc
-0.000
0.000
443
Cu
54
Na
15M
hecc
0.000
0.000
444
Cu
54
Mg
15M
hecc
0.000
0.000
445
AlCu
54
15M
hecc
-0.000
0.000
446
Cu
54
Si
15M
hecc
-0.000
0.000
447
Cu
54
P
15M
hecc
-0.000
0.000
448
Cu
54
S
15M
hecc
-0.000
0.000
449
Cu
54
Cl
15M
hecc
-0.000
0.000
450
Cu
54
Ar
15M
hecc
-0.000
0.000
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