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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 526-8 out of 8
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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
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)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Dipole_val
✕
Age
✕
slab_E
✕
526
BeCu
54
hecc
-0.793
15M
-192.845
527
Cu
54
B
hecc
0.375
15M
-192.845
528
Cu
54
C
hecc
0.645
15M
-192.845
529
Cu
54
N
hecc
0.716
15M
-192.845
530
Cu
54
O
hecc
0.779
15M
-192.845
531
Cu
54
F
hecc
0.691
15M
-192.845
532
Cu
54
Ne
hecc
-0.008
15M
-192.845
533
Cu
54
Na
hecc
-4.509
15M
-192.845
534
Cu
54
Mg
hecc
-2.586
15M
-192.845
535
AlCu
54
hecc
-0.999
15M
-192.845
536
Cu
54
Si
hecc
0.033
15M
-192.845
537
Cu
54
P
hecc
0.599
15M
-192.845
538
Cu
54
S
hecc
0.730
15M
-192.845
539
Cu
54
Cl
hecc
0.342
15M
-192.845
540
Cu
54
Ar
hecc
-0.060
15M
-192.845
541
Cu
54
H
hecc
0.018
15M
-192.845
542
Cu
54
He
hecc
-0.018
15M
-192.845
543
Cu
54
Li
hecc
-3.363
15M
-192.845
544
BeCu
54
hecc
-0.802
15M
-192.845
545
Cu
54
B
hecc
0.352
15M
-192.845
546
Cu
54
C
hecc
0.620
15M
-192.845
547
Cu
54
N
hecc
0.718
15M
-192.845
548
Cu
54
O
hecc
0.820
15M
-192.845
549
Cu
54
F
hecc
0.747
15M
-192.845
550
Cu
54
Ne
hecc
-0.010
15M
-192.845
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