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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 526-550 out of 594
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Dipole_val
ads_E
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Charge
✕
Username
✕
Number of atoms
✕
ads_site
✕
Volume
✕
slab_E
✕
526
BeCu
54
15M
0.000
hecc
55
2h
1730.483
-192.845
527
Cu
54
B
15M
0.000
hecc
55
2h
1730.483
-192.845
528
Cu
54
C
15M
0.000
hecc
55
2h
1730.483
-192.845
529
Cu
54
N
15M
0.000
hecc
55
2h
1730.483
-192.845
530
Cu
54
O
15M
0.000
hecc
55
2h
1730.483
-192.845
531
Cu
54
F
15M
0.000
hecc
55
2h
1730.483
-192.845
532
Cu
54
Ne
15M
0.000
hecc
55
2h
1730.483
-192.845
533
Cu
54
Na
15M
0.000
hecc
55
2h
1730.483
-192.845
534
Cu
54
Mg
15M
0.000
hecc
55
2h
1730.483
-192.845
535
AlCu
54
15M
0.000
hecc
55
2h
1730.483
-192.845
536
Cu
54
Si
15M
0.000
hecc
55
2h
1730.483
-192.845
537
Cu
54
P
15M
0.000
hecc
55
2h
1730.483
-192.845
538
Cu
54
S
15M
0.000
hecc
55
2h
1730.483
-192.845
539
Cu
54
Cl
15M
0.000
hecc
55
2h
1730.483
-192.845
540
Cu
54
Ar
15M
0.000
hecc
55
2h
1730.483
-192.845
541
Cu
54
H
15M
0.000
hecc
55
3h
1730.483
-192.845
542
Cu
54
He
15M
0.000
hecc
55
3h
1730.483
-192.845
543
Cu
54
Li
15M
0.000
hecc
55
3h
1730.483
-192.845
544
BeCu
54
15M
0.000
hecc
55
3h
1730.483
-192.845
545
Cu
54
B
15M
0.000
hecc
55
3h
1730.483
-192.845
546
Cu
54
C
15M
0.000
hecc
55
3h
1730.483
-192.845
547
Cu
54
N
15M
0.000
hecc
55
3h
1730.483
-192.845
548
Cu
54
O
15M
0.000
hecc
55
3h
1730.483
-192.845
549
Cu
54
F
15M
0.000
hecc
55
3h
1730.483
-192.845
550
Cu
54
Ne
15M
0.000
hecc
55
3h
1730.483
-192.845
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