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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 551-575 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Number of atoms
✕
Charge
✕
551
Cu
54
Na
-195.024
55
0.000
552
Cu
54
Mg
-194.556
55
0.000
553
AlCu
54
-196.324
55
0.000
554
Cu
54
Si
-197.777
55
0.000
555
Cu
54
P
-198.547
55
0.000
556
Cu
54
S
-198.308
55
0.000
557
Cu
54
Cl
-196.481
55
0.000
558
Cu
54
Ar
-192.878
55
0.000
559
Cu
54
H
-196.523
55
0.000
560
Cu
54
He
-192.846
55
0.000
561
Cu
54
Li
-195.466
55
0.000
562
BeCu
54
-195.474
55
0.000
563
Cu
54
B
-197.691
55
0.000
564
Cu
54
C
-199.256
55
0.000
565
Cu
54
N
-199.896
55
0.000
566
Cu
54
O
-199.469
55
0.000
567
Cu
54
F
-197.505
55
0.000
568
Cu
54
Ne
-192.866
55
0.000
569
Cu
54
Na
-195.018
55
0.000
570
Cu
54
Mg
-194.540
55
0.000
571
AlCu
54
-196.341
55
0.000
572
Cu
54
Si
-197.812
55
0.000
573
Cu
54
P
-198.588
55
0.000
574
Cu
54
S
-198.347
55
0.000
575
Cu
54
Cl
-196.406
55
0.000
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