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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 401-425 out of 594
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ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Dipole_val
✕
Age
✕
plane_index
✕
ads_site
✕
401
Cu
54
B
-196.413
0.558
15M
100
1f
402
Cu
54
C
-198.094
0.431
15M
100
1f
403
Cu
54
N
-198.315
0.356
15M
100
1f
404
Cu
54
O
-197.510
0.473
15M
100
1f
405
Cu
54
F
-195.280
0.677
15M
100
1f
406
Cu
54
Ne
-190.583
-0.014
15M
100
1f
407
Cu
54
Na
-192.606
-4.428
15M
100
1f
408
Cu
54
Mg
-192.244
-2.041
15M
100
1f
409
AlCu
54
-194.270
-0.448
15M
100
1f
410
Cu
54
Si
-196.035
0.438
15M
100
1f
411
Cu
54
P
-196.947
0.780
15M
100
1f
412
Cu
54
S
-196.572
0.657
15M
100
1f
413
Cu
54
Cl
-194.313
0.394
15M
100
1f
414
Cu
54
Ar
-190.598
-0.049
15M
100
1f
415
Cu
54
H
-193.516
0.528
15M
100
0t
416
Cu
54
He
-190.564
-0.017
15M
100
0t
417
Cu
54
Li
-192.826
-3.826
15M
100
0t
418
BeCu
54
-192.219
-0.602
15M
100
0t
419
Cu
54
B
-193.850
0.679
15M
100
0t
420
Cu
54
C
-194.969
1.206
15M
100
0t
421
Cu
54
N
-195.399
1.644
15M
100
0t
422
Cu
54
O
-195.460
2.164
15M
100
0t
423
Cu
54
F
-194.882
2.343
15M
100
0t
424
Cu
54
Ne
-190.583
-0.022
15M
100
0t
425
Cu
54
Na
-192.439
0.067
15M
100
0t
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