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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
plane_index
✕
Username
✕
Energy
✕
Dipole_val
✕
576
Cu
54
Ar
111
hecc
-192.880
-0.041
577
Cu
54
H
111
hecc
-195.885
0.281
578
Cu
54
He
111
hecc
-192.846
-0.019
579
Cu
54
Li
111
hecc
-195.366
-3.579
580
BeCu
54
111
hecc
-194.841
-0.919
581
Cu
54
B
111
hecc
-196.257
0.323
582
Cu
54
C
111
hecc
-197.311
0.960
583
Cu
54
N
111
hecc
-197.708
1.474
584
Cu
54
O
111
hecc
-197.707
1.815
585
Cu
54
F
111
hecc
-197.040
1.950
586
Cu
54
Ne
111
hecc
-192.865
-0.016
587
Cu
54
Na
111
hecc
-194.968
-4.587
588
Cu
54
Mg
111
hecc
-194.352
-2.541
589
AlCu
54
111
hecc
-195.938
-0.969
590
Cu
54
Si
111
hecc
-197.142
0.022
591
Cu
54
P
111
hecc
-197.546
0.571
592
Cu
54
S
111
hecc
-197.153
1.109
593
Cu
54
Cl
111
hecc
-196.079
1.499
594
Cu
54
Ar
111
hecc
-192.878
-0.070
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