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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
Mass
✕
Charge
✕
Cu
54
Ar
-192.880
3471.432
0.000
Cu
54
H
-195.885
3432.492
0.000
Cu
54
He
-192.846
3435.487
0.000
Cu
54
Li
-195.366
3438.424
0.000
BeCu
54
-194.841
3440.496
0.000
Cu
54
B
-196.257
3442.294
0.000
Cu
54
C
-197.311
3443.495
0.000
Cu
54
N
-197.708
3445.491
0.000
Cu
54
O
-197.707
3447.483
0.000
Cu
54
F
-197.040
3450.482
0.000
Cu
54
Ne
-192.865
3451.664
0.000
Cu
54
Na
-194.968
3454.474
0.000
Cu
54
Mg
-194.352
3455.789
0.000
AlCu
54
-195.938
3458.466
0.000
Cu
54
Si
-197.142
3459.569
0.000
Cu
54
P
-197.546
3462.458
0.000
Cu
54
S
-197.153
3463.544
0.000
Cu
54
Cl
-196.079
3466.934
0.000
Cu
54
Ar
-192.878
3471.432
0.000
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