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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 501-525 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
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
✕
Dipole_val
✕
Magnetic moment
✕
Username
✕
plane_index
✕
501
Cu
72
P
0.631
0.000
hecc
110
502
Cu
72
S
0.628
0.000
hecc
110
503
Cu
72
Cl
1.060
0.000
hecc
110
504
Cu
72
Ar
-0.061
0.000
hecc
110
505
Cu
72
H
0.728
-0.000
hecc
110
506
Cu
72
He
-0.030
0.000
hecc
110
507
Cu
72
Li
-4.654
-0.000
hecc
110
508
BeCu
72
-0.984
-0.000
hecc
110
509
Cu
72
B
0.649
-0.000
hecc
110
510
Cu
72
C
1.506
-0.000
hecc
110
511
Cu
72
N
2.125
-0.006
hecc
110
512
Cu
72
O
2.704
0.000
hecc
110
513
Cu
72
F
2.758
0.000
hecc
110
514
Cu
72
Ne
-0.029
-0.000
hecc
110
515
Cu
72
Na
-5.698
-0.000
hecc
110
516
Cu
72
Mg
-2.721
-0.000
hecc
110
517
AlCu
72
-1.130
-0.000
hecc
110
518
Cu
72
Si
0.302
-0.000
hecc
110
519
Cu
72
P
1.317
-0.000
hecc
110
520
Cu
72
S
2.164
-0.000
hecc
110
521
Cu
72
Cl
2.539
-0.000
hecc
110
522
Cu
72
Ar
-0.149
0.000
hecc
110
523
Cu
54
H
0.013
-0.000
hecc
111
524
Cu
54
He
-0.021
-0.000
hecc
111
525
Cu
54
Li
-3.352
0.000
hecc
111
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