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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
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Number of atoms (natoms)
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
Formula
✕
Mass
✕
PBC
✕
Energy
✕
Magnetic moment
✕
BeCu
54
3440.496
TTT
-195.504
0.000
Cu
54
B
3442.294
TTT
-197.683
-0.000
Cu
54
C
3443.495
TTT
-199.306
-0.000
Cu
54
N
3445.491
TTT
-199.897
-0.000
Cu
54
O
3447.483
TTT
-199.470
-0.000
Cu
54
F
3450.482
TTT
-197.506
0.000
Cu
54
Ne
3451.664
TTT
-192.866
-0.000
Cu
54
Na
3454.474
TTT
-195.024
0.000
Cu
54
Mg
3455.789
TTT
-194.558
-0.000
AlCu
54
3458.466
TTT
-196.341
-0.000
Cu
54
Si
3459.569
TTT
-197.812
-0.000
Cu
54
P
3462.458
TTT
-198.589
-0.000
Cu
54
S
3463.544
TTT
-198.348
-0.000
Cu
54
Cl
3466.934
TTT
-196.487
-0.000
Cu
54
Ar
3471.432
TTT
-192.878
0.000
Cu
54
H
3432.492
TTT
-196.520
-0.000
Cu
54
He
3435.487
TTT
-192.846
-0.000
Cu
54
Li
3438.424
TTT
-195.476
0.000
BeCu
54
3440.496
TTT
-195.497
0.000
Cu
54
B
3442.294
TTT
-197.667
0.000
Cu
54
C
3443.495
TTT
-199.261
-0.000
Cu
54
N
3445.491
TTT
-199.816
0.000
Cu
54
O
3447.483
TTT
-199.380
0.000
Cu
54
F
3450.482
TTT
-197.474
0.000
Cu
54
Ne
3451.664
TTT
-192.866
0.000
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