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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 526-8 out of 8
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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)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
plane_index
✕
Mass
✕
Volume
✕
526
BeCu
54
-0.793
111
3440.496
1730.483
527
Cu
54
B
0.375
111
3442.294
1730.483
528
Cu
54
C
0.645
111
3443.495
1730.483
529
Cu
54
N
0.716
111
3445.491
1730.483
530
Cu
54
O
0.779
111
3447.483
1730.483
531
Cu
54
F
0.691
111
3450.482
1730.483
532
Cu
54
Ne
-0.008
111
3451.664
1730.483
533
Cu
54
Na
-4.509
111
3454.474
1730.483
534
Cu
54
Mg
-2.586
111
3455.789
1730.483
535
AlCu
54
-0.999
111
3458.466
1730.483
536
Cu
54
Si
0.033
111
3459.569
1730.483
537
Cu
54
P
0.599
111
3462.458
1730.483
538
Cu
54
S
0.730
111
3463.544
1730.483
539
Cu
54
Cl
0.342
111
3466.934
1730.483
540
Cu
54
Ar
-0.060
111
3471.432
1730.483
541
Cu
54
H
0.018
111
3432.492
1730.483
542
Cu
54
He
-0.018
111
3435.487
1730.483
543
Cu
54
Li
-3.363
111
3438.424
1730.483
544
BeCu
54
-0.802
111
3440.496
1730.483
545
Cu
54
B
0.352
111
3442.294
1730.483
546
Cu
54
C
0.620
111
3443.495
1730.483
547
Cu
54
N
0.718
111
3445.491
1730.483
548
Cu
54
O
0.820
111
3447.483
1730.483
549
Cu
54
F
0.747
111
3450.482
1730.483
550
Cu
54
Ne
-0.010
111
3451.664
1730.483
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