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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 576-8 out of 8
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
ads_E
✕
slab_E
✕
str_E
✕
Calculator
✕
Username
✕
576
Cu
54
Ar
-0.009
-192.845
-192.880
vasp
hecc
577
Cu
54
H
-1.923
-192.845
-195.885
vasp
hecc
578
Cu
54
He
-0.003
-192.845
-192.846
vasp
hecc
579
Cu
54
Li
-2.222
-192.845
-195.366
vasp
hecc
580
BeCu
54
-1.956
-192.845
-194.841
vasp
hecc
581
Cu
54
B
-3.063
-192.845
-196.257
vasp
hecc
582
Cu
54
C
-3.219
-192.845
-197.311
vasp
hecc
583
Cu
54
N
-1.739
-192.845
-197.708
vasp
hecc
584
Cu
54
O
-3.329
-192.845
-197.707
vasp
hecc
585
Cu
54
F
-3.771
-192.845
-197.040
vasp
hecc
586
Cu
54
Ne
-0.007
-192.845
-192.865
vasp
hecc
587
Cu
54
Na
-1.898
-192.845
-194.968
vasp
hecc
588
Cu
54
Mg
-1.504
-192.845
-194.352
vasp
hecc
589
AlCu
54
-2.799
-192.845
-195.938
vasp
hecc
590
Cu
54
Si
-3.467
-192.845
-197.142
vasp
hecc
591
Cu
54
P
-2.813
-192.845
-197.546
vasp
hecc
592
Cu
54
S
-3.363
-192.845
-197.153
vasp
hecc
593
Cu
54
Cl
-2.991
-192.845
-196.079
vasp
hecc
594
Cu
54
Ar
-0.007
-192.845
-192.878
vasp
hecc
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